Gaussian 09 GINC-KIMIK2062 CBGUSER 000052776 EM64L-G09RevD.01 18-May-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19171.inp" -scrdir="/scratch/" chk=000052776.chk nprocshared=4 mem=3GB #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 000052776 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 16 14 14 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 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 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 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 4 30 5 13 14 14 17 5 6 21 22 23 7 9 8 24 10 11 12 25 15 16 12 26 27 17 28 29 18 31 19 32 33 20 34 20 35 36 1.4351 0.9724 1.4579 1.3573 1.358 1.3145 1.3725 1.5436 1.4914 1.0973 1.0973 1.097 1.3949 1.395 1.3948 1.088 1.447 1.395 1.3948 1.0866 1.395 1.3949 1.3947 1.0875 1.086 1.3751 1.0805 1.0815 1.3948 1.0875 1.395 1.0875 1.0802 1.3948 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 13 14 1 1 1 5 5 6 2 2 2 4 4 22 4 4 7 6 6 8 7 7 10 6 6 12 8 8 15 8 8 12 9 9 11 2 2 17 2 2 3 10 10 18 10 10 19 3 3 13 15 15 20 16 16 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 13 14 14 17 5 6 21 6 21 21 4 22 23 22 23 23 7 9 9 8 24 24 10 11 11 12 25 25 15 16 16 12 26 26 11 27 27 17 28 28 3 29 29 18 31 31 19 32 32 13 33 33 20 34 34 20 35 35 19 36 36 107.4514 125.7782 125.721 108.5008 104.7475 107.9048 109.3723 106.6627 114.0324 108.6749 109.9179 113.3518 107.4849 107.6055 110.1861 111.9828 105.8518 120.0376 119.9691 119.9933 119.9992 120.1906 119.8073 120.0114 120.0001 119.9885 120.004 120.902 119.0939 119.9931 120.0118 119.9952 120.0034 120.946 119.0505 119.9999 119.9943 120.0058 104.3012 123.6137 132.0767 111.2802 123.1033 125.6164 120.0099 120.9429 119.0472 119.9928 120.9415 119.0658 111.1702 121.2966 127.5326 119.9929 120.0131 119.994 120.0031 120.0007 119.9961 120.0061 119.9937 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 13 13 13 14 14 14 5 5 14 14 5 5 13 13 17 17 14 14 1 1 1 6 6 6 21 21 21 1 1 5 5 21 21 4 4 9 9 4 4 7 7 6 6 24 24 7 7 11 11 7 7 10 10 6 6 25 25 8 8 16 16 8 8 15 15 8 8 26 26 2 2 28 28 10 10 31 31 10 10 32 32 15 15 34 34 16 16 35 35 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 4 22 23 4 22 23 17 28 17 28 3 29 3 29 2 29 13 33 2 22 23 2 22 23 2 22 23 7 9 7 9 7 9 8 24 8 24 12 25 12 25 10 11 10 11 15 16 15 16 12 26 12 26 11 27 11 27 18 31 18 31 19 32 19 32 9 27 9 27 3 33 3 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 57.8734 -177.5669 -58.7386 -89.9977 147.9923 34.3881 89.9946 -32.0155 -145.6196 179.9864 -0.9519 -0.0069 179.0547 179.9925 -0.0941 -0.0141 179.8993 0.0286 -179.8822 -0.0334 -179.7761 179.1927 -60.316 57.2169 57.4748 177.9662 -64.501 -65.5124 54.979 172.5119 -64.2027 115.7859 56.7015 -123.3099 179.0094 -1.0021 179.9857 0.6106 -0.0028 -179.378 -179.9786 0.065 0.01 -179.9464 -179.9393 -0.0049 -0.5618 179.3726 89.9683 -90.0689 -89.9661 89.9967 0.0055 -179.9935 179.94 -0.0591 -0.0094 -179.9836 179.9478 -0.0264 179.9849 -0.0299 0.022 -179.9928 -179.977 0.0625 -0.0141 -179.9746 0.0016 179.9759 -179.9993 -0.0251 0.0251 179.7478 -178.9221 0.8006 -0.0163 179.9951 179.9983 0.0096 0.0005 -179.9844 179.9618 -0.0232 0.0026 179.9981 179.9913 -0.0133 0.0053 -179.9902 179.9902 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10357 LenP2D= 33726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.65D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00306 0.00318 0.00654 0.01016 0.01447 0.01717 0.01941 0.01950 0.02096 0.02148 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02165 0.02171 0.02191 0.02276 0.02330 0.02336 0.02420 0.04134 0.04520 0.05154 0.05476 0.05824 0.06393 0.08082 0.09698 0.12983 0.15459 0.15647 0.15975 0.15984 0.15994 0.15999 0.16000 0.16005 0.16007 0.16012 0.16021 0.16178 0.16369 0.18405 0.19656 0.21953 0.22000 0.22029 0.22362 0.23241 0.23470 0.24052 0.24387 0.24835 0.24964 0.25143 0.25811 0.27379 0.28824 0.33930 0.34058 0.34199 0.34444 0.35097 0.35106 0.35142 0.35211 0.35247 0.35275 0.35278 0.35284 0.35348 0.35845 0.35986 0.36188 0.37222 0.39456 0.41165 0.42159 0.42392 0.42558 0.43007 0.44619 0.45355 0.45955 0.46468 0.46474 0.46491 0.46498 0.46515 0.47267 0.49158 0.50796 0.52490 0.53706 0.62906 RFO step: Lambda=-6.72181693D-08. 1 2 3 0.00186749 0.00000327 0.00000000 0.00000229 0.00000014 0.00000014 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 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 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 2.78291 1.87229 2.77277 2.65140 2.64081 2.54641 2.65775 2.95861 2.87176 2.09953 2.09291 2.08511 2.67131 2.67452 2.68340 2.06831 2.82061 2.68910 2.66962 2.07186 2.68827 2.68841 2.66443 2.07059 2.06986 2.63903 2.05354 2.05660 2.66676 2.07091 2.66661 2.07128 2.05468 2.67304 2.07084 2.67244 2.07093 2.07042 1.91358 2.21575 2.20339 1.86275 1.83456 1.88327 1.87825 1.93393 1.96733 1.88849 1.91285 1.98445 1.88554 1.91505 1.89859 1.89499 1.88267 2.09765 2.09582 2.08874 2.11638 2.06873 2.09807 2.10935 2.06380 2.11003 2.08955 2.09838 2.09525 2.11227 2.11000 2.06091 2.10695 2.08884 2.08674 2.10093 2.09033 2.09184 1.84747 2.12898 2.30666 1.95105 2.14183 2.19000 2.11132 2.08554 2.08589 2.11225 2.08694 2.08359 1.92893 2.11372 2.24054 2.09978 2.08856 2.09479 2.09902 2.08936 2.09476 2.08309 2.10001 2.10009 1.15366 -3.00197 -0.91088 -1.58966 2.58441 0.53615 1.49005 -0.61906 -2.66733 3.09517 -0.03487 0.00568 -3.12436 -3.09619 0.07068 -0.00623 -3.12254 0.00399 3.11947 -0.00023 -3.13765 -3.06195 -0.96018 1.08432 1.14971 -3.03170 -0.98720 -0.96851 1.13327 -3.10542 -0.56978 2.61922 1.50467 -1.58952 -2.67420 0.51480 -3.09656 0.04680 -0.00218 3.14118 3.09163 -0.04720 -0.00280 3.14155 -3.13278 0.00536 0.00702 -3.13802 0.57518 -2.56437 -2.56287 0.58077 -0.00366 -3.10608 3.13448 0.03206 0.00448 3.13189 -3.13987 -0.01245 -3.13892 0.03474 0.00069 -3.10884 3.14061 0.03006 0.00100 -3.10954 -0.00120 -3.12860 3.10126 -0.02614 -0.00347 3.13357 3.12490 -0.02124 -0.00155 -3.13207 3.10798 -0.02255 -0.00184 -3.13315 3.10876 -0.02254 0.00071 -3.14048 3.13119 -0.01000 0.00097 -3.14103 3.13224 -0.00975 0.00011 0.00000 0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 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0.00008 -0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00072 -0.00069 -0.00085 0.00216 0.00228 0.00245 0.00432 0.00445 0.00462 0.00155 0.00142 -0.00027 -0.00040 -0.00155 -0.00209 0.00026 -0.00028 -0.00013 0.00042 -0.00005 0.00001 0.00023 -0.00004 -0.00006 0.00037 0.00010 0.00009 0.00017 -0.00010 -0.00011 -0.00075 -0.00051 -0.00073 -0.00049 -0.00048 -0.00023 0.00027 0.00034 0.00002 0.00009 -0.00012 -0.00015 0.00012 0.00009 -0.00011 -0.00009 -0.00018 -0.00016 -0.00021 -0.00021 -0.00023 -0.00023 0.00003 0.00021 0.00005 0.00023 -0.00019 -0.00010 -0.00016 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00006 0.00007 0.00005 0.00007 0.00011 0.00002 -0.00007 -0.00016 0.00020 0.00014 0.00035 0.00029 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 2.78336 1.87231 2.77282 2.65140 2.64086 2.54630 2.65772 2.95845 2.87181 2.09943 2.09287 2.08512 2.67114 2.67465 2.68351 2.06830 2.82062 2.68899 2.66951 2.07185 2.68824 2.68841 2.66455 2.07058 2.06986 2.63901 2.05353 2.05660 2.66677 2.07090 2.66659 2.07127 2.05467 2.67301 2.07084 2.67244 2.07092 2.07040 1.91341 2.21593 2.20333 1.86273 1.83455 1.88335 1.87805 1.93379 1.96743 1.88862 1.91289 1.98455 1.88528 1.91515 1.89858 1.89510 1.88261 2.09770 2.09569 2.08882 2.11630 2.06884 2.09804 2.10929 2.06385 2.11005 2.08953 2.09824 2.09541 2.11227 2.10996 2.06095 2.10696 2.08887 2.08669 2.10090 2.09041 2.09179 1.84745 2.12899 2.30668 1.95108 2.14179 2.19003 2.11129 2.08556 2.08590 2.11223 2.08689 2.08365 1.92896 2.11374 2.24048 2.09979 2.08853 2.09480 2.09901 2.08936 2.09477 2.08310 2.09999 2.10009 1.15294 -3.00266 -0.91173 -1.58751 2.58670 0.53860 1.49437 -0.61461 -2.66271 3.09671 -0.03346 0.00541 -3.12477 -3.09774 0.06858 -0.00596 -3.12282 0.00386 3.11989 -0.00028 -3.13765 -3.06173 -0.96022 1.08426 1.15009 -3.03159 -0.98711 -0.96833 1.13317 -3.10553 -0.57053 2.61871 1.50393 -1.59001 -2.67468 0.51456 -3.09629 0.04713 -0.00216 3.14127 3.09151 -0.04736 -0.00268 -3.14154 -3.13289 0.00527 0.00684 -3.13819 0.57497 -2.56458 -2.56310 0.58054 -0.00363 -3.10587 3.13452 0.03229 0.00429 3.13179 -3.14002 -0.01252 -3.13898 0.03469 0.00063 -3.10889 3.14066 0.03013 0.00106 -3.10947 -0.00109 -3.12858 3.10120 -0.02630 -0.00327 3.13371 3.12525 -0.02095 -0.00152 -3.13206 3.10799 -0.02255 -0.00186 -3.13313 3.10873 -0.02254 0.00072 -3.14047 3.13121 -0.00997 0.00095 -3.14105 3.13219 -0.00981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000012 0.009919 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.067656e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 4 30 5 13 14 14 17 5 6 21 22 23 7 9 8 24 10 11 12 25 15 16 12 26 27 17 28 29 18 31 19 32 33 20 34 20 35 36 1.4727 0.9908 1.4673 1.4031 1.3975 1.3475 1.4064 1.5656 1.5197 1.111 1.1075 1.1034 1.4136 1.4153 1.42 1.0945 1.4926 1.423 1.4127 1.0964 1.4226 1.4226 1.41 1.0957 1.0953 1.3965 1.0867 1.0883 1.4112 1.0959 1.4111 1.0961 1.0873 1.4145 1.0958 1.4142 1.0959 1.0956 -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 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 4 5 5 13 14 1 1 1 5 5 6 2 2 2 4 4 22 4 4 7 6 6 8 7 7 10 6 6 12 8 8 15 8 8 12 9 9 11 2 2 17 2 2 3 10 10 18 10 10 19 3 3 13 15 15 20 16 16 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 13 14 14 17 5 6 21 6 21 21 4 22 23 22 23 23 7 9 9 8 24 24 10 11 11 12 25 25 15 16 16 12 26 26 11 27 27 17 28 28 3 29 29 18 31 31 19 32 32 13 33 33 20 34 34 20 35 35 19 36 36 109.6399 126.9533 126.2452 106.7277 105.1124 107.9035 107.6159 110.8061 112.7199 108.2025 109.5985 113.7005 108.0334 109.7244 108.781 108.5749 107.8691 120.1867 120.0818 119.676 121.2599 118.5295 120.2106 120.8568 118.2471 120.8958 119.7225 120.2284 120.049 121.0241 120.8941 118.0817 120.7193 119.6815 119.5614 120.3743 119.7671 119.8537 105.8523 121.9816 132.162 111.7871 122.7178 125.4776 120.9697 119.4924 119.5126 121.0228 119.5726 119.381 110.5193 121.107 128.3732 120.3085 119.6656 120.0228 120.2648 119.7115 120.0211 119.3524 120.3216 120.326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 13 13 13 14 14 14 5 5 14 14 5 5 13 13 17 17 14 14 1 1 1 6 6 6 21 21 21 1 1 5 5 21 21 4 4 9 9 4 4 7 7 6 6 24 24 7 7 11 11 7 7 10 10 6 6 25 25 8 8 16 16 8 8 15 15 8 8 26 26 2 2 28 28 10 10 31 31 10 10 32 32 15 15 34 34 16 16 35 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 21 4 22 23 4 22 23 17 28 17 28 3 29 3 29 2 29 13 33 2 22 23 2 22 23 2 22 23 7 9 7 9 7 9 8 24 8 24 12 25 12 25 10 11 10 11 15 16 15 16 12 26 12 26 11 27 11 27 18 31 18 31 19 32 19 32 9 27 9 27 3 33 3 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 66.1001 -172.0005 -52.1898 -91.081 148.076 30.719 85.3734 -35.4696 -152.8266 177.3401 -1.9981 0.3254 -179.0128 -177.3988 4.0494 -0.3568 -178.9086 0.2288 178.7325 -0.0132 -179.7744 -175.437 -55.0142 62.1271 65.8737 -173.7035 -56.5623 -55.4913 64.9315 -177.9272 -32.646 150.0702 86.2111 -91.0727 -153.2205 29.4957 -177.4197 2.6814 -0.1248 179.9762 177.1374 -2.7046 -0.1603 -180.0024 -179.4951 0.3072 0.4022 -179.7955 32.9554 -146.9273 -146.8416 33.2757 -0.2098 -177.9653 179.5924 1.8368 0.2565 179.4442 -179.9011 -0.7135 -179.8467 1.9905 0.0393 -178.1235 179.9436 1.7224 0.0575 -178.1637 -0.0689 -179.2559 177.6893 -1.4976 -0.199 179.5402 179.0437 -1.2171 -0.0886 -179.4545 178.0739 -1.2921 -0.1056 -179.5161 178.119 -1.2915 0.0404 -179.9365 179.4041 -0.5728 0.0556 -179.9675 179.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725392 0.000000 5.764506 2.206304 0.000000 1.435051 2.508401 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0.000000 5.088183 6.352921 8.148158 5.075026 5.736570 3.836607 2.533456 1.492605 4.343791 0.000000 5.008547 5.259420 6.553009 4.346202 5.124185 2.827380 2.440081 1.423009 2.449092 2.536547 0.000000 4.816176 4.517216 5.504254 3.838809 4.634559 2.445688 2.815580 2.462273 1.412704 3.831555 1.409957 0.000000 4.753865 1.403062 2.303299 3.466548 2.568410 3.463252 4.259382 4.909414 3.408295 6.097466 4.850840 4.167079 0.000000 4.655332 1.397457 1.347505 3.407006 2.555476 4.143095 5.326257 6.299444 4.127936 7.619492 6.267825 5.300253 2.247255 0.000000 5.002082 7.003257 8.990537 5.391843 6.122186 4.420898 3.033964 2.537774 5.218049 1.422570 3.769661 4.950177 6.971141 8.289471 0.000000 6.425712 7.198807 8.815683 6.271977 6.774585 4.957999 3.765763 2.536212 5.222281 1.422646 3.035370 4.420452 6.693135 8.463674 2.439870 0.000000 5.880959 2.233671 1.406420 4.504460 3.665709 4.548222 5.493227 6.044785 4.158701 7.291540 5.736126 4.836991 1.396515 2.186772 8.251743 7.794677 0.000000 6.259539 8.283838 10.286752 6.746509 7.386502 5.818768 4.419177 3.835427 6.598889 2.466014 4.954230 6.230383 8.191535 9.603731 1.411188 2.818790 9.484183 0.000000 7.447889 8.450806 10.134926 7.469733 7.936925 6.237335 4.951183 3.834748 6.602407 2.466658 4.420821 5.818053 7.957067 9.755365 2.819920 1.411108 9.089858 2.441698 0.000000 7.383927 8.941754 10.813900 7.681553 8.212825 6.606987 5.222448 4.349665 7.200849 2.857062 5.224827 6.603192 8.637174 10.277601 2.450922 2.450044 9.867987 1.414510 1.414196 0.000000 2.136685 2.752215 4.253337 1.111025 2.184559 2.162505 3.412954 4.606465 2.670762 5.920994 4.846562 4.065795 3.798162 3.162559 6.278906 7.106142 4.548196 7.659777 8.352192 8.601418 0.000000 2.649230 2.094198 3.996921 2.189589 1.107520 3.504566 4.284952 5.607733 4.382111 6.659669 6.177974 5.666575 3.378197 2.719646 6.889825 7.753123 4.279922 8.112876 8.859217 9.026002 2.534780 0.000000 2.702463 2.112632 4.356968 2.183860 1.103394 2.777290 3.117525 4.296229 3.794402 5.205054 5.000517 4.795644 2.744614 3.396898 5.542844 6.176582 4.038012 6.710668 7.244442 7.485277 3.088794 1.787183 0.000000 2.429847 4.450757 6.581128 2.723813 3.405814 2.161967 1.094505 2.185953 3.428653 2.756774 3.439352 3.909918 4.754303 5.704671 2.767500 4.066921 6.077294 4.060491 5.038114 5.042968 3.725738 4.137262 2.955070 0.000000 4.060822 3.190147 3.921690 2.754142 3.510472 2.183465 3.441852 3.947585 1.096383 5.440164 3.441354 2.179207 3.340635 3.561737 6.289462 6.293333 3.772979 7.679127 7.682432 8.297219 2.462756 4.343084 4.146885 4.334305 0.000000 6.067707 6.248228 7.395901 5.441728 6.187106 3.922623 3.436288 2.183966 3.437534 2.751950 1.095711 2.170930 5.700460 7.230030 4.058033 2.767690 6.491571 5.028433 4.058169 5.036202 5.918028 7.252718 6.013791 4.352218 4.339915 0.000000 5.786690 5.105785 5.670348 4.716466 5.452592 3.437716 3.910867 3.452073 2.175300 4.708608 2.173761 1.095325 4.628025 5.686084 5.892142 5.090383 5.012853 7.111890 6.462542 7.363600 4.765949 6.464116 5.700556 5.005198 2.505536 2.495897 0.000000 4.793433 2.182787 3.371089 3.650201 2.871901 3.318644 3.769544 4.239806 3.381601 5.286243 4.271901 3.876082 1.086686 3.282675 6.212004 5.769531 2.273416 7.358942 6.990269 7.708050 4.227358 3.817353 2.654990 4.254160 3.641769 5.057021 4.438171 0.000000 4.632780 2.186630 2.168512 3.571542 2.866686 4.594744 5.826907 6.924458 4.693514 8.247596 6.969064 5.979322 3.288455 1.088306 8.789647 9.202987 3.246220 10.118557 10.480576 10.902259 3.111279 2.645403 3.840585 6.105970 4.052306 7.973788 6.386703 4.277510 0.000000 0.990775 4.019377 5.972910 2.032522 2.682165 3.283018 3.764428 5.163962 4.456798 6.056194 5.967199 5.678220 5.175441 4.686550 5.893537 7.394292 6.207942 7.096622 8.386197 8.263437 2.366952 2.450482 3.071307 3.359244 4.648954 7.035022 6.599181 5.360710 4.448625 0.000000 4.197775 6.704608 8.773714 4.811114 5.668250 4.053284 2.764117 2.750926 5.025459 2.181659 4.056558 5.021336 6.891137 7.941171 1.095877 3.435805 8.190673 2.171646 3.915438 3.439514 5.664122 6.325544 5.181198 2.274612 6.033101 4.554997 6.025158 6.260157 8.319922 5.036018 0.000000 6.815216 7.037815 8.428749 6.424494 6.839000 5.033353 4.053766 2.749750 5.034823 2.182760 2.764942 4.057774 6.351278 8.239491 3.436523 1.096076 7.323093 3.914511 2.170313 3.438059 7.190792 7.881847 6.298414 4.566956 6.041854 2.283551 4.558151 5.418959 9.061123 7.790073 4.347416 0.000000 6.874052 3.297730 2.177221 5.486055 4.698012 5.341864 6.193512 6.545705 4.784962 7.736915 6.079244 5.206187 2.240015 3.218859 8.808809 8.063157 1.087291 9.990769 9.340309 10.237209 5.539603 5.347434 4.966269 6.846100 4.422544 6.690472 5.206593 2.801348 4.238886 7.253620 8.860488 7.462555 0.000000 6.526084 8.911137 10.999322 7.221067 7.885688 6.457097 5.084904 4.709660 7.354397 3.453951 5.894249 7.108552 8.946717 10.221440 2.173268 3.914584 10.274378 1.095841 3.437009 2.180104 8.127381 8.502377 7.210166 4.552593 8.408201 6.031335 8.023520 8.157997 10.652997 7.273760 2.493498 5.010345 10.845131 0.000000 8.457697 9.179556 10.739693 8.389941 8.779921 7.116975 5.891068 4.708653 7.359998 3.454778 5.085798 6.458559 8.554690 10.468190 3.915766 2.173730 9.612480 3.437094 1.095887 2.179840 9.260277 9.731800 8.069572 6.042740 8.413566 4.552885 6.980757 7.550924 11.253517 9.401140 5.011317 2.492111 9.752180 4.346363 0.000000 8.356553 9.973525 11.859913 8.722806 9.221073 7.686207 6.293017 5.445282 8.296465 3.952680 6.295296 7.682681 9.658379 11.322736 3.444480 3.443810 10.893327 2.183122 2.182886 1.095618 9.656170 10.001690 8.453278 6.049788 9.392834 6.042873 8.416920 8.707195 11.945110 9.205124 4.344079 4.342568 11.241373 2.515954 2.515707 0.000000 0.7255520 0.1635699 0.1506294 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= 226 226 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10144 LenP2D= 32836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.682996864533 -840.753145635734 -0.070148771201 -840.923834427617 -0.170688791883 -840.928108239260 -0.004273811644 -840.972254768048 -0.044146528787 -840.974437850799 -0.002183082752 -840.974479984168 -0.000042133369 -840.974510936796 -0.000030952627 -840.974363902480 0.000147034315 -840.974363961592 -0.000000059112 -840.974364389866 -0.000000428274 -840.974364487426 -0.000000097560 -840.974364510872 -0.000000023447 -840.974364511968 -0.000000001095 -840.974364512078 -0.000000000110 -840.974364512073 0.000000000004 -840.974364512 16 8.382647801079e+02 -4.826950032873e+03 1.712732454033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35497180e-01 7.09633872e-01 8.45420840e-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 8 7 7 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 -0.023780185 0.011581543 0.010513407 -0.008878347 0.033094596 0.031456126 0.023642991 -0.018602288 -0.022327362 0.013026276 -0.005284005 -0.001601929 0.001857592 -0.008019858 -0.000822551 0.007055736 0.002756533 0.004349762 0.000698290 -0.000718307 0.005637282 0.007672975 0.003853681 -0.000629099 0.005996816 0.004016694 -0.005939493 -0.006183025 -0.003035098 0.001973978 -0.001892684 0.002787236 -0.013680684 0.001252223 0.002954511 -0.009600658 -0.023640478 -0.016018365 -0.004723008 0.025842876 0.022902340 0.009341372 -0.007266508 0.010341330 0.003779735 0.002356548 -0.012346753 -0.001676259 -0.010308227 -0.029735351 -0.020443889 -0.008538473 0.005607004 0.003892354 -0.001498329 -0.011128510 -0.000335386 -0.011633090 -0.006175070 0.004046324 0.008425209 -0.002438883 -0.009830582 0.005263713 0.004414218 0.003627888 -0.007151739 0.003230168 0.001952849 -0.001539573 -0.000807424 0.004926470 0.006469702 0.002748378 0.000105764 -0.005667701 -0.002086549 -0.001426724 0.000689457 0.001833111 -0.006138586 -0.003033962 0.000591854 0.000318504 0.003253040 0.002901130 0.002092276 0.010856971 0.006889307 0.013834057 0.003264380 0.005269472 -0.000704660 0.005741508 -0.000958771 -0.002780081 -0.000845834 -0.004389550 -0.003181627 -0.005051032 0.003758238 0.002379898 -0.000656849 -0.006726334 -0.000399188 -0.005800270 -0.003060228 0.002013720 0.033094596 0.009934793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.999846841365 -840.999871757698 -0.000024916333 -840.999871846774 -0.000000089077 -840.999871939977 -0.000000093202 -840.999871978040 -0.000000038064 -840.999871981180 -0.000000003139 -840.999871981275 -0.000000000095 -840.999871981278 -0.000000000003 -840.999871981 8 8.367976710479e+02 -4.750312288470e+03 1.675383192592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782919 -14.063025 -13.984036 -9.978796 -9.962108 -9.948470 -9.930099 -9.921570 -9.921406 -9.920050 -9.911877 -9.911133 -9.910816 -9.909429 -9.909357 -9.909109 -9.908707 -9.907972 -9.907038 -9.906865 -0.952594 -0.936540 -0.816850 -0.793370 -0.773700 -0.722762 -0.702582 -0.685291 -0.676782 -0.663625 -0.655075 -0.605662 -0.570069 -0.555059 -0.542832 -0.534040 -0.524512 -0.514739 -0.488848 -0.481782 -0.471107 -0.448010 -0.434629 -0.422182 -0.415716 -0.403975 -0.396356 -0.390076 -0.387576 -0.382583 -0.377648 -0.374075 -0.366554 -0.359231 -0.353788 -0.337595 -0.326661 -0.318878 -0.313618 -0.308467 -0.295694 -0.294784 -0.255980 -0.251531 -0.235041 -0.228945 -0.226548 -0.210185 -0.208382 -0.201882 -0.065345 -0.047731 -0.038925 -0.020426 -0.012810 0.017044 0.019048 0.066356 0.081540 0.092177 0.094961 0.096028 0.099685 0.105225 0.114535 0.118290 0.124433 0.126946 0.130992 0.133164 0.138690 0.144044 0.149544 0.155911 0.164785 0.171130 0.181219 0.186470 0.193441 0.202397 0.207792 0.214511 0.223417 0.225962 0.227366 0.246556 0.254754 0.258300 0.264722 0.272716 0.278058 0.284494 0.287803 0.297760 0.303303 0.305975 0.310515 0.316930 0.324969 0.331610 0.339513 0.342670 0.345415 0.352153 0.361761 0.365387 0.368520 0.370708 0.377190 0.379449 0.381258 0.388018 0.388998 0.395980 0.403977 0.407165 0.413340 0.416619 0.430987 0.435737 0.438994 0.451863 0.454994 0.461977 0.464652 0.476927 0.485506 0.496315 0.513083 0.525403 0.531717 0.542776 0.550765 0.567430 0.579871 0.603025 0.607275 0.609848 0.614439 0.617769 0.633613 0.638999 0.649125 0.652455 0.664144 0.670252 0.674799 0.698271 0.729582 0.749755 0.769289 0.784296 0.792062 0.806374 0.819147 0.853520 0.855206 0.885897 0.892315 0.902512 0.926177 0.930717 0.935468 0.950727 0.960398 0.971430 0.989238 1.006424 1.036707 1.048553 1.063247 1.077881 1.083258 1.103902 1.123132 1.141645 1.154368 1.187459 1.187730 1.214303 1.225393 1.252681 1.259759 1.282164 1.305626 1.317571 1.366910 1.435325 1.481470 1.485805 1.494561 1.698177 22.280714 22.410024 22.436441 22.455650 22.515831 22.545145 22.553201 22.578310 22.613583 22.618564 22.639567 22.654052 22.677624 22.712046 22.723854 22.771772 22.796400 31.441385 31.519204 41.493459 29.118260 22.045772 22.047939 15.959146 15.957405 15.955921 15.955952 15.954101 15.954047 15.954128 15.955942 15.954659 15.955136 15.955647 15.954463 15.955479 15.956336 15.954623 15.954521 15.952922 2.470056 1.856221 1.942932 1.504886 1.512079 1.677220 1.630838 1.658230 1.613925 1.696075 1.670596 1.651875 1.493320 1.459464 1.540304 1.507025 1.535488 1.457480 1.234804 1.294340 1.371850 1.120568 1.213722 1.358009 1.342407 1.353693 1.472873 1.435134 1.405438 1.333715 1.261275 1.211144 1.409995 1.276508 1.346217 1.038132 1.453556 1.049768 1.423892 1.741155 1.460546 1.657372 1.740362 1.408150 1.676074 1.167720 1.389361 1.875719 1.273315 1.271608 1.403500 1.401955 1.401838 1.756529 1.503783 1.547860 1.655776 1.606581 1.324896 1.235604 1.242933 1.395249 1.298027 1.376199 1.688864 1.567045 1.340712 1.416365 1.195976 1.493855 1.178143 1.403546 1.571567 1.310588 1.329771 1.422366 1.415678 1.415489 1.440155 1.547007 1.031609 1.001446 1.253789 1.214816 1.466376 1.081690 1.280552 1.437006 1.280598 1.404185 1.451896 1.406689 1.483125 1.630006 1.752699 1.579740 1.549404 1.703013 1.531934 1.593208 1.861095 1.627526 1.497600 1.956256 1.652624 1.780560 1.567698 1.687407 1.928137 1.827741 1.598772 1.755424 1.913866 1.854018 1.715190 2.039325 2.111840 1.806314 1.976273 2.025147 2.114101 2.037475 2.057168 2.464359 2.205245 2.047430 2.119347 2.027013 2.149933 2.070713 2.231119 1.972318 2.068726 1.929476 2.265562 2.492955 2.498582 2.151729 2.473646 2.555145 2.722034 3.126243 2.272432 1.767049 2.154647 2.167223 2.209231 2.482898 2.598096 2.548840 2.489482 2.562124 2.495774 2.490243 2.368873 2.596311 2.499563 2.867458 2.854035 2.825784 2.834972 2.960613 2.868066 2.881888 2.982954 2.958912 2.927164 2.873949 2.944713 3.071745 2.899233 2.924518 2.813179 2.954048 2.608645 2.737457 2.612054 2.671148 2.627904 3.050134 3.015729 2.812434 2.788254 2.806702 3.034658 2.717571 2.994254 3.566503 2.928321 3.066212 3.456984 4.789034 57.410565 57.399019 57.405482 57.401603 57.412384 57.411125 57.406088 57.400318 57.401421 57.391566 57.392387 57.399371 57.396826 57.398247 57.398066 57.383457 57.380598 80.073626 80.069584 105.849145 8.367976710479D+02 PT6027.300S 2017-05-18T06:57:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 -0.413656 -0.049887 -0.061814 -0.300101 -0.480277 0.607481 -0.540744 0.307049 -0.473168 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.81401 0.75101 0.55929 0.89705 0.85430 0.86061 0.10023 0.16182 0.22272 1.17438 0.81429 0.76249 0.48883 0.83384 0.88042 0.88727 0.09924 0.17679 0.21401 1.17442 0.81412 0.75450 0.52879 0.89372 0.84906 0.86091 0.04861 0.12334 0.19254 1.17442 0.81413 0.75462 0.52753 0.89457 0.85799 0.85147 0.06775 0.18495 0.10903 1.17442 0.81416 0.75555 0.53164 0.90979 0.84245 0.84917 0.16274 0.09655 0.10471 0.51589 0.25657 0.51328 0.27007 0.51033 0.23510 0.51272 0.21128 0.51477 0.23885 0.51635 0.24095 0.51585 0.25386 0.51015 0.21631 0.51287 0.23194 0.48853 0.16452 0.51624 0.23767 0.51685 0.24621 0.51384 0.23314 0.51611 0.25774 0.51618 0.25795 0.51586 0.25431 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 O N N 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 -0.455525 -0.100233 -0.098963 -0.248119 -0.434778 0.475713 -0.537922 0.365579 -0.421578 0.323082 -0.412491 -0.235448 -0.158477 -0.209425 -0.394523 -0.395403 -0.331567 -0.240005 -0.236452 -0.241190 0.227547 0.216657 0.254568 0.276001 0.246384 0.242705 0.230287 0.273540 0.255191 0.346945 0.246086 0.236935 0.253019 0.226149 0.225876 0.229834 0.00000 -7.73975964e-01 4.16239559e-01 9.08351421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9673 1.0580 2.3088 3.2125 -131.4256 -114.8694 -106.9353 17.1413 11.5509 7.9978 -13.6821 2.8740 10.8081 17.1413 11.5509 7.9978 -238.6978 -8.3648 -4.0917 7.4908 46.6182 80.7655 2.0883 11.1832 1.1175 1.9916 -8561.2112 -942.5822 -1035.4445 487.7453 307.3254 15.1610 -91.7323 175.7283 -98.6930 -1388.5528 -1422.4230 -308.3574 58.1357 69.4097 18.9617 0 -840.999872 8.587E-9 2.588E-5 -10.172336,2.1367676,8.0355684,12.7441473,8.5878379,5.9461771 C01 [X(C17H16N2O1)] -0.773976 0.4162396 0.9083514 @ -0.000059947 0.000046329 0.000089633 -0.000018918 0.000018236 -0.000082705 -0.000004064 0.000021133 0.000040776 0.000082151 -0.000063391 -0.000083351 -0.000027401 0.000009743 0.000050336 -0.000054385 -0.000001085 0.000015899 0.000041288 0.000012612 0.000039323 0.000008186 -0.000003784 -0.000058590 -0.000000627 -0.000009032 -0.000045216 -0.000019665 -0.000001090 0.000011409 -0.000035368 -0.000016652 0.000044483 0.000044530 0.000024767 0.000005127 0.000012429 -0.000004790 -0.000001398 0.000020035 -0.000060496 -0.000004086 0.000021986 -0.000006618 -0.000008342 0.000004374 0.000001211 -0.000010775 0.000003928 0.000019761 0.000012604 -0.000012638 -0.000013847 -0.000004737 -0.000000031 0.000000098 -0.000008816 0.000006724 -0.000000858 -0.000002758 -0.000013442 -0.000008862 0.000027534 -0.000001019 -0.000006017 -0.000008339 0.000015037 -0.000003308 0.000006512 -0.000004957 0.000003533 -0.000001971 -0.000001934 0.000008847 0.000016548 0.000007130 0.000009164 -0.000004197 -0.000005068 0.000007611 0.000001177 -0.000002940 0.000007779 -0.000005952 -0.000007236 0.000012092 -0.000007120 -0.000003583 0.000002163 -0.000005312 -0.000005295 -0.000006147 0.000003402 0.000002540 0.000002198 -0.000002824 0.000002370 0.000010598 -0.000000712 -0.000000453 -0.000007060 -0.000003187 0.000003620 -0.000000824 -0.000006850 0.000002645 -0.000004015 -0.000007526 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000052776 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3302.inp" -scrdir="/scratch/" chk=000052776-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052776 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 16 14 14 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 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 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 0 0 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 (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| 0.000156 0.000050 0.088795 0.028859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.229604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.1315551867 232 544 232 70 70 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 36 36 36 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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784801 0.000000 5.844847 2.272993 0.000000 1.472651 2.539860 4.494852 0.000000 2.457125 1.467286 3.683766 1.565629 0.000000 2.415087 3.122639 4.908695 1.519668 2.568742 0.000000 2.781466 4.124004 6.061430 2.543218 3.373929 1.413596 0.000000 4.175045 5.114051 6.816040 3.857387 4.620379 2.469389 1.419993 0.000000 3.688295 3.386821 4.568613 2.543334 3.417857 1.415295 2.445883 2.851209 0.000000 5.088183 6.352921 8.148159 5.075026 5.736570 3.836607 2.533455 1.492605 4.343791 0.000000 5.008547 5.259420 6.553009 4.346202 5.124185 2.827379 2.440081 1.423009 2.449092 2.536547 0.000000 4.816177 4.517216 5.504255 3.838809 4.634559 2.445689 2.815580 2.462273 1.412704 3.831556 1.409957 0.000000 4.753864 1.403062 2.303299 3.466548 2.568410 3.463253 4.259382 4.909414 3.408295 6.097466 4.850840 4.167079 0.000000 4.655333 1.397457 1.347504 3.407007 2.555477 4.143096 5.326257 6.299445 4.127936 7.619492 6.267826 5.300253 2.247254 0.000000 5.002082 7.003256 8.990537 5.391843 6.122186 4.420898 3.033964 2.537774 5.218049 1.422570 3.769662 4.950177 6.971141 8.289471 0.000000 6.425713 7.198807 8.815683 6.271977 6.774586 4.957999 3.765763 2.536212 5.222280 1.422646 3.035370 4.420451 6.693135 8.463674 2.439870 0.000000 5.880958 2.233672 1.406420 4.504460 3.665709 4.548222 5.493226 6.044785 4.158700 7.291540 5.736126 4.836991 1.396515 2.186772 8.251742 7.794677 0.000000 6.259539 8.283838 10.286752 6.746509 7.386501 5.818767 4.419177 3.835427 6.598888 2.466014 4.954230 6.230383 8.191534 9.603731 1.411187 2.818790 9.484182 0.000000 7.447889 8.450806 10.134926 7.469733 7.936925 6.237335 4.951183 3.834748 6.602407 2.466658 4.420821 5.818053 7.957067 9.755365 2.819920 1.411108 9.089858 2.441699 0.000000 7.383927 8.941754 10.813900 7.681553 8.212826 6.606987 5.222448 4.349665 7.200849 2.857063 5.224828 6.603192 8.637174 10.277601 2.450922 2.450044 9.867986 1.414511 1.414196 0.000000 2.136685 2.752215 4.253338 1.111025 2.184559 2.162505 3.412954 4.606465 2.670762 5.920994 4.846562 4.065795 3.798162 3.162560 6.278906 7.106142 4.548196 7.659777 8.352191 8.601418 0.000000 2.649229 2.094197 3.996920 2.189589 1.107519 3.504566 4.284952 5.607732 4.382110 6.659669 6.177973 5.666575 3.378196 2.719646 6.889825 7.753122 4.279921 8.112875 8.859216 9.026002 2.534780 0.000000 2.702462 2.112632 4.356968 2.183860 1.103395 2.777290 3.117525 4.296229 3.794402 5.205054 5.000517 4.795644 2.744614 3.396899 5.542843 6.176582 4.038012 6.710667 7.244442 7.485277 3.088794 1.787182 0.000000 2.429847 4.450757 6.581128 2.723813 3.405814 2.161966 1.094505 2.185954 3.428653 2.756774 3.439352 3.909919 4.754303 5.704672 2.767500 4.066921 6.077294 4.060490 5.038114 5.042969 3.725738 4.137262 2.955070 0.000000 4.060822 3.190148 3.921690 2.754141 3.510472 2.183466 3.441852 3.947585 1.096383 5.440164 3.441353 2.179207 3.340635 3.561737 6.289462 6.293333 3.772979 7.679126 7.682432 8.297219 2.462756 4.343084 4.146886 4.334305 0.000000 6.067707 6.248228 7.395901 5.441728 6.187106 3.922622 3.436288 2.183966 3.437534 2.751951 1.095711 2.170930 5.700460 7.230030 4.058034 2.767690 6.491570 5.028433 4.058170 5.036203 5.918028 7.252718 6.013791 4.352218 4.339914 0.000000 5.786690 5.105785 5.670348 4.716465 5.452592 3.437716 3.910867 3.452073 2.175300 4.708608 2.173761 1.095324 4.628025 5.686084 5.892142 5.090383 5.012853 7.111890 6.462541 7.363600 4.765949 6.464116 5.700556 5.005198 2.505536 2.495896 0.000000 4.793433 2.182787 3.371088 3.650201 2.871902 3.318645 3.769544 4.239807 3.381601 5.286244 4.271901 3.876082 1.086686 3.282675 6.212004 5.769532 2.273415 7.358942 6.990270 7.708050 4.227358 3.817353 2.654991 4.254160 3.641769 5.057022 4.438171 0.000000 4.632779 2.186630 2.168512 3.571541 2.866686 4.594744 5.826907 6.924458 4.693514 8.247595 6.969064 5.979322 3.288455 1.088306 8.789647 9.202987 3.246220 10.118556 10.480576 10.902259 3.111279 2.645403 3.840585 6.105970 4.052306 7.973787 6.386703 4.277510 0.000000 0.990775 4.019377 5.972910 2.032522 2.682165 3.283018 3.764429 5.163962 4.456798 6.056194 5.967199 5.678221 5.175441 4.686550 5.893537 7.394292 6.207942 7.096622 8.386198 8.263438 2.366952 2.450482 3.071307 3.359244 4.648954 7.035023 6.599181 5.360710 4.448625 0.000000 4.197775 6.704608 8.773714 4.811114 5.668250 4.053283 2.764117 2.750926 5.025459 2.181658 4.056558 5.021336 6.891137 7.941171 1.095877 3.435805 8.190672 2.171645 3.915438 3.439514 5.664121 6.325544 5.181197 2.274612 6.033100 4.554997 6.025158 6.260158 8.319922 5.036018 0.000000 6.815216 7.037815 8.428749 6.424494 6.839000 5.033352 4.053765 2.749750 5.034822 2.182760 2.764942 4.057774 6.351278 8.239491 3.436523 1.096076 7.323093 3.914512 2.170314 3.438060 7.190792 7.881847 6.298414 4.566957 6.041854 2.283551 4.558151 5.418959 9.061122 7.790074 4.347416 0.000000 6.874052 3.297730 2.177221 5.486055 4.698012 5.341865 6.193512 6.545705 4.784962 7.736915 6.079244 5.206187 2.240015 3.218858 8.808809 8.063157 1.087291 9.990768 9.340309 10.237209 5.539603 5.347434 4.966269 6.846100 4.422544 6.690471 5.206593 2.801347 4.238886 7.253620 8.860488 7.462554 0.000000 6.526085 8.911137 10.999322 7.221067 7.885687 6.457096 5.084903 4.709661 7.354397 3.453951 5.894250 7.108552 8.946717 10.221440 2.173268 3.914584 10.274377 1.095841 3.437009 2.180104 8.127380 8.502376 7.210165 4.552592 8.408201 6.031335 8.023520 8.157997 10.652997 7.273760 2.493499 5.010346 10.845131 0.000000 8.457698 9.179556 10.739693 8.389941 8.779921 7.116975 5.891068 4.708653 7.359998 3.454778 5.085798 6.458559 8.554690 10.468191 3.915766 2.173730 9.612480 3.437095 1.095887 2.179841 9.260277 9.731800 8.069572 6.042740 8.413566 4.552885 6.980757 7.550925 11.253516 9.401141 5.011317 2.492111 9.752180 4.346363 0.000000 8.356553 9.973525 11.859914 8.722806 9.221074 7.686207 6.293016 5.445283 8.296465 3.952680 6.295297 7.682681 9.658380 11.322737 3.444480 3.443810 10.893327 2.183122 2.182886 1.095617 9.656170 10.001690 8.453278 6.049787 9.392834 6.042874 8.416920 8.707195 11.945110 9.205125 4.344078 4.342569 11.241373 2.515954 2.515707 0.000000 C17H16N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,15,16,11,9,17,13,7,5,14,10,8,6,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s7;s6;s8;s8;s9s11;s2;s2s3;s10;s10;s3s13;s15;s16;s18s19;s4;s5;s5;s7;s9;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7255520 0.1635699 0.1506294 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= 11628 NPrTT= 59808 LenC2= 10144 LenP2D= 32836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.735185580550 -840.783654559858 -0.048468979307 -840.935942477488 -0.152287917630 -840.966176560626 -0.030234083139 -840.996828739453 -0.030652178827 -840.999587753904 -0.002759014451 -840.999616622014 -0.000028868110 -840.999660605342 -0.000043983327 -840.999884133111 -0.000223527769 -840.999883258819 0.000000874291 -840.999884923492 -0.000001664672 -840.999885051527 -0.000000128035 -840.999885097534 -0.000000046008 -840.999885099192 -0.000000001658 -840.999885099313 -0.000000000121 -840.999885099317 -0.000000000005 -840.999885099348 -0.000000000031 -840.999885099 17 8.367976025816e+02 -4.750312322897e+03 1.675383280029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.36D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.59D+01 2.19D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.08D-01 5.66D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.24D-04 1.55D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.27D-08 3.12D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.48D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.54D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.836 1.091 196.035 -40.012 -6.823 117.351 476.191 4.253 410.931 -102.896 -22.310 201.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.100S 2017-05-18T07:09:27.000+02:00 -18.78293 -14.06302 -13.98404 -9.97880 -9.96211 -9.94846 -9.93010 -9.92157 -9.92141 -9.92005 -9.91188 -9.91113 -9.91081 -9.90943 -9.90936 -9.90911 -9.90870 -9.90797 -9.90704 -9.90686 -0.95260 -0.93654 -0.81685 -0.79337 -0.77370 -0.72276 -0.70258 -0.68529 -0.67678 -0.66362 -0.65507 -0.60566 -0.57007 -0.55506 -0.54283 -0.53404 -0.52451 -0.51474 -0.48885 -0.48178 -0.47111 -0.44801 -0.43463 -0.42218 -0.41571 -0.40397 -0.39636 -0.39007 -0.38757 -0.38258 -0.37765 -0.37408 -0.36655 -0.35923 -0.35379 -0.33759 -0.32666 -0.31888 -0.31362 -0.30847 -0.29569 -0.29478 -0.25598 -0.25153 -0.23504 -0.22895 -0.22654 -0.21018 -0.20838 -0.20188 -0.06534 -0.04773 -0.03892 -0.02043 -0.01281 0.01704 0.01905 0.06635 0.08154 0.09217 0.09496 0.09603 0.09968 0.10522 0.11453 0.11829 0.12443 0.12695 0.13099 0.13316 0.13869 0.14405 0.14954 0.15591 0.16478 0.17113 0.18122 0.18647 0.19343 0.20240 0.20781 0.21449 0.22341 0.22597 0.22737 0.24656 0.25475 0.25829 0.26471 0.27271 0.27805 0.28450 0.28779 0.29776 0.30330 0.30597 0.31052 0.31690 0.32501 0.33161 0.33952 0.34269 0.34544 0.35215 0.36176 0.36539 0.36852 0.37071 0.37720 0.37946 0.38125 0.38804 0.38900 0.39598 0.40398 0.40717 0.41332 0.41660 0.43098 0.43574 0.43901 0.45187 0.45502 0.46197 0.46462 0.47694 0.48549 0.49632 0.51307 0.52539 0.53170 0.54278 0.55076 0.56744 0.57988 0.60306 0.60728 0.60986 0.61445 0.61779 0.63364 0.63900 0.64913 0.65247 0.66414 0.67028 0.67476 0.69829 0.72959 0.74975 0.76927 0.78431 0.79206 0.80638 0.81915 0.85353 0.85520 0.88589 0.89230 0.90252 0.92617 0.93071 0.93546 0.95074 0.96040 0.97143 0.98925 1.00641 1.03670 1.04853 1.06325 1.07788 1.08326 1.10392 1.12312 1.14165 1.15436 1.18746 1.18773 1.21431 1.22535 1.25270 1.25975 1.28216 1.30561 1.31759 1.36692 1.43531 1.48147 1.48582 1.49457 1.69816 22.28071 22.41002 22.43644 22.45565 22.51583 22.54515 22.55320 22.57831 22.61358 22.61856 22.63957 22.65405 22.67763 22.71205 22.72385 22.77178 22.79640 31.44139 31.51920 41.49345 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 O N N 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 -0.455442 -0.100290 -0.098987 -0.248408 -0.434720 0.475781 -0.537774 0.365423 -0.421508 0.323152 -0.412440 -0.235502 -0.158452 -0.209337 -0.394546 -0.395429 -0.331542 -0.240012 -0.236430 -0.241190 0.227584 0.216674 0.254571 0.275976 0.246372 0.242689 0.230298 0.273558 0.255157 0.346946 0.246060 0.236947 0.252992 0.226157 0.225838 0.229832 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 O N N C C C C C C C C C C C C C C C C C -0.108496 -0.100290 -0.098987 -0.020824 0.036525 0.475781 -0.261798 0.365423 -0.175136 0.323152 -0.169751 -0.005204 0.115107 0.045821 -0.148486 -0.158482 -0.078550 -0.013854 -0.010592 -0.011358 0.00000 8.00999824e-01 9.55600368e-01 -2.06110212e-01 2.76836021e+02 1.09055838e+00 1.96034798e+02 -4.00123538e+01 -6.82337328e+00 1.17351216e+02 -8.0944 -2.6989 -0.0005 -0.0003 0.0003 5.7543 13.5084 24.9651 47.0149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1298 24.9438 47.0121 63.9694 77.5334 94.9624 99.1878 127.5957 190.0608 233.6920 262.2268 275.9321 303.2784 317.1523 338.5734 377.9112 388.9281 407.0004 437.0405 468.2132 516.0761 584.7135 610.9101 616.2835 618.7536 631.2154 653.4848 701.5892 703.2566 709.6071 729.9865 738.0172 766.2750 769.1510 809.4490 832.7005 844.2938 851.7181 879.4016 913.6497 917.0317 931.3645 956.3922 974.8751 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