Gaussian 09 GINC-KIMIK2125 CBGUSER 000080083 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21939999999984 0 1 AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24621.inp" -scrdir="/scratch/" chk=000080083.chk nprocshared=8 mem=31GB #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 000080083 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 14 14 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 14.0030740 14.0030740 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 2 2 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 5 6 7 20 35 36 21 37 38 22 39 40 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 20 32 21 33 22 34 1.4103 1.4641 1.4639 1.4103 1.0113 1.0113 1.4103 1.0113 1.0113 1.4102 1.0113 1.0114 1.3948 1.3948 1.3688 1.3687 1.3688 1.3688 1.3949 1.0854 1.3948 1.0852 1.3948 1.0852 1.3949 1.0855 1.3949 1.0852 1.3948 1.0853 1.3949 1.0871 1.3948 1.0871 1.3948 1.0871 1.3948 1.0872 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 20 20 35 21 21 37 22 22 39 1 1 8 1 1 9 1 1 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 2 2 14 3 3 15 4 4 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 35 36 36 37 38 38 39 40 40 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 14 17 17 15 18 18 16 19 19 121.1953 121.2186 117.5862 120.0435 120.0305 119.9259 120.039 120.0322 119.9287 120.041 120.0312 119.9278 120.001 119.9972 120.0018 118.0528 118.0494 123.8978 118.0588 118.0549 123.8863 119.9974 123.0001 117.0026 118.0497 122.18 119.77 118.0537 122.176 119.7699 119.9967 122.9915 117.0118 118.0484 122.1851 119.7662 118.0559 122.1775 119.7664 120.0045 119.3367 120.6588 120.0099 119.2965 120.6936 120.0129 119.293 120.6941 120.0072 119.3327 120.6601 120.0049 119.2939 120.7012 120.0058 119.294 120.7001 120.0008 120.0067 119.9924 120.0101 120.0006 119.9893 120.0086 120.0061 119.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 35 35 36 36 37 37 38 38 39 39 40 40 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 5 5 5 5 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 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 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 14 17 14 17 15 18 15 18 16 19 16 19 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 2 17 2 17 3 18 3 18 4 19 4 19 2 14 2 14 3 15 3 15 4 16 4 16 -0.0007 -179.972 179.9388 -0.0326 89.9978 -89.9796 -89.9438 90.0788 90.0049 -89.9828 -90.0535 89.9588 -0.0504 179.9499 -179.9542 0.0461 -179.9578 0.0456 -0.0539 179.9495 179.9878 -0.012 0.0142 -179.9856 -179.9904 0.0137 -0.019 179.985 179.9856 -0.0224 0.0142 -179.9938 -179.9913 -0.1863 -0.0154 179.7896 179.9829 0.1844 0.007 -179.7916 -179.9852 -0.1958 0.0017 179.7911 179.989 0.1943 0.0021 -179.7926 0.0142 -179.9986 -179.9895 -0.0024 0.0147 179.9486 -179.7951 0.1388 -0.0044 179.9524 -179.7991 0.1578 -0.0047 -179.9983 -179.9972 0.0093 0.002 -179.9485 179.8056 -0.1449 -0.0032 -179.9487 179.7967 -0.1488 179.9956 -0.0047 0.0086 -179.9917 179.9969 -0.0065 0.064 -179.9394 -179.9964 0.0034 0.0474 -179.9529 179.9997 0.0 -0.0068 179.9935 179.9946 -0.0021 -0.0556 179.9478 -179.9998 0.0005 -0.055 179.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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= 12329 LenP2D= 39280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.00846 0.01091 0.01552 0.01555 0.01555 0.01555 0.01556 0.01556 0.01556 0.01939 0.01941 0.01947 0.01981 0.01981 0.01982 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02228 0.02228 0.02313 0.02317 0.02344 0.02344 0.02456 0.02461 0.14052 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16058 0.20981 0.21999 0.21999 0.22000 0.22962 0.22971 0.23258 0.23999 0.24193 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25099 0.34635 0.35142 0.35147 0.35152 0.35156 0.35161 0.35226 0.35341 0.35365 0.35370 0.35374 0.35376 0.35754 0.36465 0.42103 0.42243 0.42496 0.42502 0.42881 0.43751 0.43770 0.43962 0.43976 0.44382 0.45589 0.45748 0.45750 0.45755 0.45760 0.45761 0.45917 0.46480 0.46484 0.46485 0.46486 0.46490 0.46492 0.46976 0.49761 0.50723 0.50736 0.52555 RFO step: Lambda=-1.59319661D-06. 1 2 0.00096157 0.00000038 0.00000022 0.00000011 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 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 2.68961 2.73327 2.73306 2.65865 1.91719 1.91718 2.64108 1.91866 1.91865 2.64099 1.91863 1.91863 2.69287 2.69301 2.67902 2.67902 2.67895 2.67896 2.66314 2.06833 2.66189 2.07088 2.66181 2.07092 2.66292 2.06840 2.66188 2.07087 2.66180 2.07092 2.68717 2.07491 2.69445 2.07366 2.69458 2.07371 2.68712 2.07482 2.69444 2.07367 2.69458 2.07371 2.11167 2.11193 2.05958 2.10710 2.10702 2.06907 2.10887 2.10887 2.06542 2.10872 2.10873 2.06571 2.11654 2.11553 2.05111 2.10942 2.10935 2.06442 2.10941 2.10949 2.06426 2.11454 2.08730 2.08134 2.11535 2.07406 2.09378 2.11547 2.07397 2.09374 2.11439 2.08763 2.08117 2.11536 2.07403 2.09380 2.11547 2.07400 2.09371 2.11695 2.07842 2.08782 2.10137 2.09355 2.08826 2.10140 2.09350 2.08828 2.11718 2.07811 2.08790 2.10136 2.09355 2.08827 2.10141 2.09350 2.08828 2.11564 2.11533 2.05221 2.10738 2.10738 2.06842 2.10748 2.10748 2.06823 -0.00004 3.14155 3.14108 -0.00051 1.57325 -1.57187 -1.56789 1.57018 1.57503 -1.57342 -1.56702 1.56771 -0.00073 3.14091 -3.14097 0.00068 3.13916 -0.00472 0.00470 -3.13918 3.13902 -0.00539 0.00539 -3.13903 3.14157 -0.00005 -0.00002 3.14154 -3.14158 0.00003 0.00001 -3.14156 3.12376 -0.02015 -0.01440 3.12488 -3.12381 0.02015 0.01435 -3.12488 3.11861 -0.02458 -0.01630 3.12370 -3.11862 0.02465 0.01629 -3.12363 0.00001 -3.14158 -3.14155 0.00004 0.00542 -3.13584 -3.13383 0.00809 0.00541 -3.13554 -3.13457 0.00766 0.00001 3.14159 3.14159 -0.00002 -0.00533 3.13589 3.13388 -0.00809 -0.00539 3.13555 3.13451 -0.00773 -3.14153 0.00001 0.00007 -3.14158 -3.13994 0.00389 0.00133 -3.13803 -3.13857 0.00578 0.00239 -3.13645 3.14151 -0.00003 -0.00006 3.14158 3.13989 -0.00393 -0.00133 3.13803 3.13856 -0.00579 -0.00239 3.13645 0.00029 -0.00005 -0.00006 -0.00005 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00027 -0.00028 -0.00017 -0.00017 -0.00016 -0.00016 -0.00014 -0.00004 -0.00022 -0.00001 -0.00022 -0.00001 -0.00014 -0.00004 -0.00022 -0.00001 -0.00022 -0.00001 -0.00012 -0.00005 -0.00016 -0.00003 -0.00016 -0.00003 -0.00013 -0.00005 -0.00015 -0.00003 -0.00016 -0.00003 -0.00011 -0.00011 0.00022 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 -0.00010 -0.00012 0.00022 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00007 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00010 0.00006 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 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 0.00001 0.00000 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-0.00008 0.00002 0.00005 -0.00007 -0.00021 -0.00019 0.00041 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00017 -0.00020 -0.00009 -0.00012 0.00033 0.00062 0.00025 0.00054 0.00040 0.00063 0.00048 0.00071 0.00006 0.00008 -0.00007 -0.00005 -0.00060 -0.00101 0.00102 0.00061 -0.00035 -0.00094 0.00094 0.00035 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00008 0.00032 -0.00037 0.00003 0.00008 -0.00030 0.00037 -0.00001 -0.00026 0.00007 -0.00048 -0.00015 0.00024 -0.00008 0.00046 0.00014 0.00000 0.00000 0.00000 0.00000 0.00012 0.00005 -0.00029 -0.00036 0.00009 -0.00001 -0.00025 -0.00035 0.00000 -0.00001 0.00003 0.00002 -0.00011 -0.00005 0.00027 0.00034 -0.00004 0.00003 0.00028 0.00035 0.00001 -0.00001 0.00000 -0.00002 -0.00026 0.00014 -0.00018 0.00021 -0.00025 0.00033 -0.00015 0.00043 0.00000 0.00001 0.00000 0.00002 0.00025 -0.00014 0.00019 -0.00021 0.00023 -0.00035 0.00016 -0.00042 0.00076 -0.00019 -0.00023 -0.00014 0.00002 0.00002 -0.00022 0.00002 0.00002 -0.00021 0.00002 0.00002 -0.00058 -0.00059 -0.00027 -0.00026 -0.00025 -0.00025 -0.00030 -0.00012 -0.00050 -0.00001 -0.00050 -0.00001 -0.00029 -0.00010 -0.00050 -0.00001 -0.00050 0.00000 -0.00023 -0.00013 -0.00030 -0.00008 -0.00030 -0.00008 -0.00024 -0.00013 -0.00029 -0.00008 -0.00030 -0.00008 -0.00048 -0.00047 0.00095 0.00026 0.00029 -0.00055 0.00029 0.00029 -0.00059 0.00029 0.00028 -0.00058 -0.00036 -0.00047 0.00083 0.00005 0.00008 -0.00013 0.00009 0.00006 -0.00015 -0.00044 0.00026 0.00018 0.00006 -0.00024 0.00018 0.00006 -0.00024 0.00018 -0.00043 0.00025 0.00018 0.00005 -0.00023 0.00018 0.00006 -0.00025 0.00019 -0.00014 0.00036 -0.00022 0.00008 0.00008 -0.00016 0.00008 0.00008 -0.00016 -0.00016 0.00038 -0.00022 0.00008 0.00008 -0.00016 0.00008 0.00008 -0.00016 -0.00018 -0.00016 0.00034 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00014 -0.00018 -0.00021 -0.00009 -0.00012 0.00040 0.00059 0.00031 0.00050 0.00051 0.00057 0.00060 0.00066 0.00007 0.00009 -0.00007 -0.00005 -0.00072 -0.00112 0.00114 0.00073 -0.00047 -0.00102 0.00103 0.00047 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00011 0.00018 -0.00030 -0.00001 0.00010 -0.00016 0.00029 0.00003 -0.00037 -0.00014 -0.00043 -0.00020 0.00034 0.00013 0.00040 0.00019 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00025 -0.00030 0.00002 -0.00007 -0.00021 -0.00029 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00023 0.00027 0.00003 0.00009 0.00024 0.00030 0.00000 -0.00001 0.00000 -0.00001 -0.00017 0.00022 -0.00012 0.00027 -0.00013 0.00041 -0.00004 0.00050 0.00000 0.00001 0.00001 0.00002 0.00016 -0.00023 0.00012 -0.00027 0.00011 -0.00044 0.00005 -0.00050 2.69037 2.73307 2.73283 2.65851 1.91721 1.91720 2.64086 1.91868 1.91868 2.64077 1.91865 1.91865 2.69229 2.69243 2.67876 2.67876 2.67870 2.67871 2.66284 2.06821 2.66139 2.07087 2.66131 2.07091 2.66263 2.06830 2.66138 2.07086 2.66130 2.07092 2.68695 2.07478 2.69415 2.07358 2.69428 2.07363 2.68688 2.07469 2.69415 2.07358 2.69428 2.07363 2.11119 2.11147 2.06053 2.10736 2.10731 2.06852 2.10916 2.10916 2.06484 2.10901 2.10901 2.06513 2.11618 2.11507 2.05194 2.10947 2.10943 2.06428 2.10950 2.10955 2.06412 2.11410 2.08757 2.08152 2.11541 2.07382 2.09396 2.11553 2.07374 2.09392 2.11396 2.08788 2.08135 2.11541 2.07379 2.09398 2.11553 2.07375 2.09390 2.11681 2.07878 2.08760 2.10145 2.09364 2.08810 2.10148 2.09358 2.08812 2.11702 2.07849 2.08768 2.10144 2.09364 2.08811 2.10148 2.09358 2.08812 2.11547 2.11518 2.05254 2.10745 2.10745 2.06829 2.10755 2.10754 2.06809 -0.00022 3.14135 3.14099 -0.00063 1.57365 -1.57128 -1.56758 1.57069 1.57554 -1.57285 -1.56643 1.56837 -0.00066 3.14100 -3.14104 0.00063 3.13844 -0.00584 0.00583 -3.13844 3.13856 -0.00641 0.00641 -3.13856 3.14156 -0.00006 -0.00001 3.14156 -3.14157 0.00001 -0.00001 3.14158 3.12365 -0.01997 -0.01469 3.12487 -3.12371 0.01999 0.01464 -3.12485 3.11824 -0.02472 -0.01672 3.12350 -3.11828 0.02478 0.01669 -3.12344 0.00001 -3.14159 -3.14155 0.00004 0.00546 -3.13585 -3.13408 0.00779 0.00543 -3.13561 -3.13477 0.00737 0.00001 3.14158 -3.14157 0.00000 -0.00536 3.13590 3.13411 -0.00781 -0.00536 3.13564 3.13475 -0.00743 -3.14152 0.00000 0.00007 -3.14159 -3.14011 0.00411 0.00121 -3.13776 -3.13870 0.00619 0.00234 -3.13595 3.14151 -0.00001 -0.00006 -3.14158 3.14006 -0.00416 -0.00120 3.13776 3.13867 -0.00623 -0.00234 3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000069 0.003732 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415527e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 5 6 7 20 35 36 21 37 38 22 39 40 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 29 21 30 22 31 20 32 21 33 22 34 1.4233 1.4464 1.4463 1.4069 1.0145 1.0145 1.3976 1.0153 1.0153 1.3976 1.0153 1.0153 1.425 1.4251 1.4177 1.4177 1.4176 1.4176 1.4093 1.0945 1.4086 1.0959 1.4086 1.0959 1.4092 1.0946 1.4086 1.0959 1.4086 1.0959 1.422 1.098 1.4258 1.0973 1.4259 1.0974 1.422 1.0979 1.4258 1.0973 1.4259 1.0974 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 20 20 35 21 21 37 22 22 39 1 1 8 1 1 9 1 1 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 2 2 14 3 3 15 4 4 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 35 36 36 37 38 38 39 40 40 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 14 17 17 15 18 18 16 19 19 120.9899 121.005 118.0052 120.7278 120.7233 118.5488 120.8293 120.8293 118.3401 120.821 120.8211 118.3564 121.269 121.2111 117.5199 120.8607 120.8568 118.2823 120.8605 120.8649 118.2735 121.1543 119.5936 119.2521 121.2005 118.8348 119.9646 121.2077 118.83 119.9623 121.1455 119.6123 119.2422 121.201 118.8329 119.9659 121.2073 118.8316 119.961 121.2922 119.0848 119.623 120.3995 119.9518 119.6487 120.4014 119.9487 119.6498 121.3053 119.067 119.6277 120.3992 119.9518 119.649 120.4018 119.9487 119.6495 121.2175 121.1998 117.5828 120.7438 120.7442 118.5119 120.7496 120.7495 118.5007 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 5 5 7 7 5 5 6 6 35 35 36 36 37 37 38 38 39 39 40 40 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 5 5 5 5 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 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 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 14 17 14 17 15 18 15 18 16 19 16 19 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 2 17 2 17 3 18 3 18 4 19 4 19 2 14 2 14 3 15 3 15 4 16 4 -0.0023 179.9978 179.9708 -0.0291 90.1406 -90.0612 -89.8333 89.9649 90.2423 -90.1505 -89.7838 89.8234 -0.042 179.9611 -179.964 0.0391 179.8605 -0.2704 0.2692 -179.8617 179.8527 -0.3089 0.3086 -179.853 179.9988 -0.0029 -0.0013 179.997 -179.9995 0.0015 0.0006 180.0016 178.9783 -1.1544 -0.825 179.0423 -178.981 1.1542 0.8222 -179.0425 178.6833 -1.4082 -0.9338 178.9747 -178.6838 1.4121 0.9333 -178.9708 0.0006 -179.9994 -179.9977 0.0023 0.3107 -179.6706 -179.5551 0.4635 0.31 -179.6534 -179.5975 0.4391 0.0008 179.9998 -180.0002 -0.0012 -0.3052 179.6734 179.558 -0.4634 -0.3089 179.6539 179.5941 -0.443 -179.9962 0.0008 0.0039 -179.9992 -179.9054 0.2226 0.076 -179.796 -179.8268 0.3312 0.1367 -179.7053 179.9955 -0.0015 -0.0035 -180.0005 179.9027 -0.2253 -0.076 179.796 179.8263 -0.3317 -0.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715259 0.000000 5.708454 9.973051 0.000000 5.708372 9.981359 9.712760 0.000000 1.423281 4.291978 6.567039 6.571013 0.000000 1.446383 6.578354 4.262180 6.497965 2.497529 0.000000 1.446272 6.577657 6.502029 4.262295 2.497618 2.479556 0.000000 2.482308 3.756112 6.312074 7.973864 1.425005 2.907745 3.807370 0.000000 2.491075 7.190317 3.738689 7.077801 3.379970 1.417678 3.352651 3.561492 0.000000 2.490942 7.190784 7.082565 3.738719 3.380828 3.352205 1.417638 4.664975 4.447174 0.000000 2.481667 3.755943 7.970482 6.319194 1.425080 3.806965 2.906813 2.436828 4.663936 3.561859 0.000000 2.491025 7.189068 3.738687 7.079711 3.379306 1.417676 3.353661 3.560315 2.433963 3.723414 4.663403 0.000000 2.490999 7.189562 7.083298 3.738719 3.380187 3.352589 1.417643 4.664212 3.722561 2.433789 3.560965 4.448753 0.000000 3.773243 2.464789 7.508345 8.950603 2.468720 4.317004 4.966324 1.409273 4.892023 5.744121 2.813147 4.890725 5.743114 0.000000 3.785875 8.266419 2.454321 8.084071 4.654925 2.462311 4.607130 4.595016 1.408610 5.541284 6.000905 2.819496 4.974668 5.870646 0.000000 3.785715 8.269942 8.087473 2.454410 4.657190 4.605019 2.462328 6.002943 5.539353 1.408569 4.598387 4.973527 2.819398 7.026601 6.584278 0.000000 3.772658 2.464549 8.945196 7.516921 2.468578 4.966097 4.315954 2.812941 5.742989 4.892323 1.409158 5.742187 4.891209 2.432395 7.023700 5.874385 0.000000 3.785845 8.265293 2.454324 8.085792 4.654428 2.462315 4.607888 4.594069 2.819505 4.975074 6.000478 1.408609 5.542815 5.869523 2.450903 6.112548 7.023021 0.000000 3.785748 8.268863 8.088123 2.454409 4.656715 4.605298 2.462325 6.002341 4.972219 2.819391 4.597679 5.541226 1.408566 7.025764 6.111660 2.450880 5.873441 6.586094 0.000000 4.308362 1.406897 8.771213 8.778752 2.885082 5.203326 5.202841 2.467762 5.868414 5.869108 2.467795 5.867285 5.867956 1.421991 6.998328 7.001809 1.421962 6.997345 7.000827 0.000000 4.310890 8.774989 1.397598 8.560460 5.197912 2.864589 5.141531 5.052675 2.459647 5.780050 6.590737 2.459640 5.780727 6.322300 1.425841 6.850723 7.605618 1.425838 6.851301 7.520373 0.000000 4.310882 8.780631 8.562197 1.397550 5.201124 5.138431 2.864756 6.593450 5.776658 2.459695 5.058006 5.778420 2.459698 7.609680 6.849077 1.425908 6.328338 6.850607 1.425910 7.525715 7.345300 0.000000 2.717221 4.628823 5.345961 8.418462 2.183821 2.551844 4.158563 1.094511 3.024918 5.034240 3.434247 3.023612 5.033653 2.165979 3.807906 6.410852 3.907355 3.806827 6.410384 3.450516 4.162000 7.021256 0.000000 2.702920 7.027004 4.625089 6.962777 3.416544 2.170082 3.410593 3.690952 1.095860 4.703208 4.519427 3.424951 3.405044 4.901515 2.174184 5.690444 5.550952 3.915324 4.667053 5.740999 3.452194 5.692820 3.361119 0.000000 2.702780 7.025855 6.968587 4.625140 3.416407 3.411416 2.170014 4.519872 4.704475 1.095885 3.689519 3.407438 3.424793 5.551108 5.693544 2.174144 4.899914 4.671397 3.915233 5.740166 5.697405 3.452252 4.842167 5.149353 0.000000 2.716486 4.628437 8.417284 5.354430 2.184124 4.157977 2.550641 3.434396 5.033329 3.025100 1.094550 5.033138 3.024361 3.907596 6.409832 3.811850 2.165800 6.409680 3.811249 3.450475 7.020141 4.168455 4.348509 4.841244 3.359204 0.000000 2.702806 7.024710 4.625105 6.966200 3.415346 2.170059 3.412325 3.688911 3.424938 3.407268 4.518417 1.095859 4.705398 4.899192 3.915314 4.669941 5.549446 2.174197 5.693294 5.738922 3.452197 5.695970 3.359016 4.326005 2.795584 4.840857 0.000000 2.702902 7.023609 6.969980 4.625124 3.415284 3.412137 2.170036 4.518485 3.407397 3.424803 3.687962 4.706054 1.095885 5.549255 4.671861 3.915240 4.897908 5.695295 2.174127 5.738054 5.698692 3.452245 4.841109 2.794154 4.325880 3.357986 5.151143 0.000000 4.647510 2.705354 7.590846 9.999885 3.454241 4.941608 5.933024 2.167026 5.378344 6.717754 3.911044 5.376887 6.716745 1.097993 6.161378 8.037133 3.433114 6.160056 8.036277 2.184298 6.534391 8.644482 2.477851 5.439720 6.460417 5.005537 5.437144 6.458556 0.000000 4.664686 8.889637 2.694516 8.690683 5.468763 3.452701 5.419268 5.352805 2.175268 6.444095 6.767218 3.916815 5.561016 6.542942 1.097336 7.406785 7.740789 3.447849 6.647149 7.672301 2.187498 7.511560 4.566478 2.503833 6.692349 7.172638 5.012616 5.093619 6.762420 0.000000 4.664470 8.893625 8.694280 2.694701 5.471038 5.417149 3.452694 6.769344 6.442163 2.175219 5.356311 5.559757 3.916740 7.743920 7.406749 1.097360 6.547050 6.648015 3.447893 7.676149 7.513245 2.187591 7.173690 6.689307 2.503727 4.570460 5.091501 5.012563 8.739593 8.273343 0.000000 4.646566 2.705038 9.994885 7.601000 3.453979 5.932469 4.940016 3.910791 6.716389 5.378164 2.166692 6.715684 5.377018 3.433107 8.034296 6.165325 1.097948 8.033687 6.164307 2.184286 8.640679 6.541201 5.005247 6.459804 5.437387 2.477270 6.458469 5.435331 4.349915 8.736519 6.766888 0.000000 4.664640 8.887771 2.694529 8.693526 5.468007 3.452704 5.420412 5.351357 3.916825 5.562022 6.766541 2.175268 6.446121 6.541147 3.447853 6.648902 7.739689 1.097337 7.409377 7.670704 2.187500 7.514038 4.564876 5.012626 5.093604 7.172393 2.503855 6.694428 6.760276 4.359019 7.034355 8.735518 0.000000 4.664524 8.891844 8.695360 2.694695 5.470323 5.417577 3.452694 6.768398 5.558633 3.916735 5.355236 6.444211 2.175217 7.742576 6.647388 3.447892 6.545547 7.408889 1.097362 7.674561 7.514187 2.187591 7.172950 5.088620 5.012558 4.569571 6.692235 2.503702 8.738198 7.032787 4.359153 6.765242 8.276307 0.000000 6.294574 1.014536 10.052197 10.870407 4.888886 6.988810 7.290927 4.086218 7.521636 7.942123 4.576647 7.520444 7.940719 2.684417 8.479042 9.089507 3.383354 8.477939 9.088262 2.113593 8.937863 9.633429 4.785520 7.399483 7.720945 5.520968 7.397309 7.718360 2.494549 9.059670 9.717266 3.715855 9.057831 9.715200 0.000000 6.294070 1.014530 10.862514 10.061345 4.888612 7.291134 6.987484 4.576613 7.941083 7.521727 4.085720 7.940098 7.520291 3.383503 9.085776 8.482645 2.683981 9.084878 8.481352 2.113544 9.627969 8.943797 5.521144 7.721173 7.397893 4.784692 7.719346 7.395265 3.716145 9.712994 9.063941 2.493992 9.711497 9.061793 1.744234 0.000000 6.289472 10.469271 1.015309 10.193764 7.133492 4.861322 7.065858 6.851364 4.561742 7.485174 8.530645 4.070066 7.764208 8.016140 3.377024 8.478958 9.488954 2.670344 8.727988 9.289607 2.106787 9.069697 5.877165 5.517998 7.248156 8.979934 4.785952 7.752413 8.059633 3.706805 8.981006 10.538607 2.477858 9.395742 10.521985 11.366368 0.000000 6.289480 10.469890 1.015308 10.192797 7.133714 4.861315 7.065505 6.851804 4.070060 7.762994 8.530850 4.561735 7.485433 8.016712 2.670336 8.726622 9.489301 3.377025 8.478909 9.290121 2.106787 9.068878 5.877650 4.785923 7.750685 8.980005 5.518006 7.249236 8.060337 2.477840 9.393892 10.538928 3.706817 8.981360 10.522602 11.366865 1.743675 0.000000 6.289262 10.478433 10.192634 1.015294 7.137582 7.061268 4.861306 8.534080 7.479573 4.561661 6.858971 7.760019 4.069976 9.494660 8.474513 3.377036 8.025486 8.724771 2.670304 9.297787 9.066929 2.106648 8.980925 7.241491 5.517956 5.886187 7.748224 4.785832 10.543839 8.976239 3.706963 8.070883 9.392982 2.477912 11.374931 10.532130 10.733856 10.590257 0.000000 6.289250 10.479040 10.192270 1.015294 7.137804 7.061140 4.861308 8.534383 7.757940 4.069981 6.859309 7.481366 4.561663 9.495101 8.722766 2.670307 8.025978 8.476035 3.377035 9.298313 9.066621 2.106648 8.981165 7.744737 4.785858 5.886464 7.244956 5.517944 10.544304 9.389824 2.477921 8.071435 8.978950 3.706957 11.375638 10.532870 10.590889 10.732476 1.743798 0.000000 0.2426917 0.2401312 0.1323501 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= 247 247 247 248 248 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 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= 12236 LenP2D= 38809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.26D-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= 245 246 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.101293883932 -914.242912409104 -0.141618525172 -914.467915523968 -0.225003114863 -914.463147969405 0.004767554563 -914.476567801050 -0.013419831645 -914.478760775916 -0.002192974865 -914.478807942686 -0.000047166771 -914.478814747402 -0.000006804716 -914.478965505405 -0.000150758003 -914.478965891964 -0.000000386559 -914.478966061967 -0.000000170003 -914.478966302215 -0.000000240248 -914.478966312764 -0.000000010549 -914.478966313895 -0.000000001131 -914.478966314017 -0.000000000122 -914.478966314032 -0.000000000015 -914.478966314 16 9.110834644428e+02 -5.447654671734e+03 1.962863937454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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. -9.60959081e-01 -6.90650946e-02 2.26692030e-03 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 7 7 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 -0.013423049 -0.001003175 -0.000020972 -0.002113188 -0.000047583 -0.000005803 0.005021351 0.009423287 0.000064247 0.006271357 -0.008603345 -0.000081597 -0.034612725 -0.002523686 0.000035853 0.033952015 0.066715565 0.000049273 0.043007833 -0.060974285 -0.000007647 0.013331595 -0.016540149 -0.000012945 -0.010144618 -0.020497376 0.022623899 -0.012843666 0.018792497 -0.022535717 0.010790477 0.018258211 -0.000023680 -0.010182800 -0.020665379 -0.022705673 -0.012867506 0.018785808 0.022610137 -0.004190173 -0.009351533 0.000011838 0.000665390 0.001941528 0.020171167 0.000934046 -0.001786366 -0.020215253 -0.005507454 0.008779331 0.000000291 0.000714167 0.002021426 -0.020035329 0.000991927 -0.001864972 0.020077367 0.034210681 0.002314870 0.000012882 -0.017301714 -0.033588185 -0.000099920 -0.022007342 0.030810997 0.000080083 -0.007401265 -0.002553635 -0.000003139 0.003082544 0.004759264 0.002751877 0.003755294 -0.004247987 -0.002755503 -0.007639086 0.001487576 0.000000708 0.003081747 0.004757587 -0.002737204 0.003739807 -0.004214698 0.002690236 0.004647890 -0.004874934 0.000000682 -0.002507881 -0.004560938 0.004834436 -0.003100831 0.004174578 -0.004807094 0.003860991 0.005405107 -0.000002069 -0.002515978 -0.004601650 -0.004878030 -0.003130941 0.004203987 0.004881460 0.003403247 -0.000762826 0.000003644 0.003238732 0.001176036 0.000002948 -0.001606496 -0.003064614 -0.001515145 -0.001600179 -0.003045967 0.001469156 -0.002010715 0.002793801 0.001530054 -0.001993481 0.002771829 -0.001459518 0.066715565 0.014249645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.501957030559 -914.501988198582 -0.000031168022 -914.501982514285 0.000005684297 -914.501993085581 -0.000010571296 -914.501994118539 -0.000001032959 -914.501994189252 -0.000000070713 -914.501994192232 -0.000000002980 -914.501994192637 -0.000000000405 -914.501994192680 -0.000000000044 -914.501994192665 0.000000000015 -914.501994193 10 9.097239623375e+02 -5.390546716494e+03 1.935101948439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.002559 -14.002537 -13.988804 -13.978198 -9.944009 -9.943987 -9.915752 -9.915722 -9.914937 -9.909837 -9.892041 -9.892012 -9.892006 -9.891976 -9.891452 -9.891446 -9.891425 -9.891417 -9.872009 -9.871977 -9.868613 -9.868594 -0.844973 -0.833989 -0.832780 -0.807465 -0.751880 -0.742975 -0.720037 -0.665030 -0.663240 -0.657996 -0.646723 -0.641228 -0.608404 -0.551667 -0.549746 -0.544563 -0.536396 -0.523471 -0.500502 -0.469554 -0.469014 -0.467226 -0.464295 -0.454201 -0.453376 -0.434942 -0.433075 -0.390497 -0.384052 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3.198823 3.527031 3.007722 3.051953 4.420464 57.411060 57.410853 57.407553 57.408193 57.408192 57.405620 57.408176 57.409487 57.407253 57.390132 57.391108 57.398222 57.396883 57.398027 57.398768 57.380125 57.385514 57.381504 80.071039 80.070768 80.070858 80.069317 9.097239623375D+02 PT1629.700S 2017-06-11T10:21:45.000+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 37 38 39 40 N N 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 -0.402272 -0.719364 -0.711247 -0.711385 0.358426 0.407106 0.407460 -0.365005 -0.356051 -0.356549 -0.365108 -0.356355 -0.356209 -0.460704 -0.440356 -0.440250 -0.460311 -0.440381 -0.440398 0.541370 0.532077 0.532151 0.250173 0.249589 0.249720 0.250219 0.249689 0.249563 0.215671 0.223417 0.223395 0.215573 0.223468 0.223466 0.289793 0.289783 0.299965 0.299955 0.299958 0.299959 0.00000 -9.94399 -9.91575 -9.91572 -9.91494 -9.90984 -9.89204 -9.89201 -9.89201 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22.81315 31.49643 31.50106 31.52246 31.64365 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 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0.20916 0.49602 0.20064 0.49602 0.20063 0.49603 0.20064 0.49603 0.20064 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 N N 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 -0.371295 -0.711540 -0.701823 -0.701863 0.330142 0.348077 0.348476 -0.351475 -0.325086 -0.325486 -0.351725 -0.325250 -0.325486 -0.433220 -0.421352 -0.421250 -0.433031 -0.421353 -0.421280 0.509519 0.508382 0.508302 0.243764 0.233880 0.233924 0.243864 0.233977 0.233947 0.206295 0.213532 0.213517 0.206246 0.213538 0.213517 0.293125 0.293138 0.303340 0.303340 0.303336 0.303336 0.00000 -9.88442188e-01 -7.26824305e-02 1.16247306e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5124 -0.1847 0.0030 2.5192 -104.4998 -87.6474 -120.9860 -1.2415 0.0118 0.0086 -0.1221 16.7303 -16.6083 -1.2415 0.0118 0.0086 128.9084 -32.8263 -0.0501 -149.3823 31.0154 0.1173 -47.4148 -3.3596 -0.0190 0.0227 -3941.8286 -3791.5876 -606.4937 -66.4466 0.6876 56.6183 0.1950 -0.1263 -0.1117 -1011.8967 -1005.4831 -793.1647 -0.2296 -0.0994 -14.5867 0 -914.5019942 3.291E-9 1.204E-4 -0.0907641,12.438599,-12.3478349,-0.9230161,0.0087483,0.0064221 C01 [X(C18H18N4)] -0.9884422 -0.0726824 0.0011625 @ -0.000556044 -0.000022361 0.000007117 -0.000160823 -0.000010242 0.000003135 0.000137688 0.000145775 -0.000001209 0.000147553 -0.000128208 0.000000592 0.000884284 0.000050146 0.000001791 0.000035055 -0.000153294 -0.000007555 0.000035201 0.000142402 0.000000915 -0.000199570 0.000095972 0.000000891 -0.000050086 -0.000142175 -0.000115592 -0.000080771 0.000136623 0.000110046 -0.000190058 -0.000127349 -0.000001019 -0.000048051 -0.000146755 0.000113634 -0.000075885 0.000141521 -0.000109160 -0.000038479 0.000019087 -0.000000355 0.000073289 0.000139443 -0.000126871 0.000092374 -0.000128229 0.000128503 -0.000032979 -0.000024729 -0.000000322 0.000074376 0.000140697 0.000123806 0.000093253 -0.000126182 -0.000126152 -0.000170834 -0.000007701 -0.000000127 -0.000020018 0.000052318 0.000003689 -0.000017500 -0.000062917 -0.000001356 0.000033282 0.000028829 -0.000000067 -0.000002530 0.000017701 -0.000019743 0.000005569 -0.000013956 0.000018924 0.000033427 -0.000021339 -0.000001080 -0.000001657 0.000017100 0.000019394 0.000006224 -0.000016117 -0.000018967 0.000006616 0.000061286 -0.000000095 0.000006548 0.000000641 -0.000033514 0.000009513 0.000002043 0.000033151 0.000016184 -0.000058776 -0.000000185 0.000006255 0.000000966 0.000034085 0.000010041 0.000001576 -0.000033959 0.000051334 0.000027766 -0.000001347 0.000056488 -0.000020648 -0.000001075 -0.000040617 -0.000042402 0.000025445 -0.000040867 -0.000042451 -0.000024836 -0.000043835 0.000036904 -0.000025130 -0.000043951 0.000037036 0.000024601 272.21939999999984 AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000080083 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21939999999984 0 1 AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25319.inp" -scrdir="/scratch/" chk=000080083-Freq.chk nprocshared=8 mem=31GB #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 000080083 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000815 0.000120 0.023005 0.006208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.572248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.2187855851 256 600 256 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.21939999999984 AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715259 0.000000 5.708454 9.973051 0.000000 5.708371 9.981359 9.712760 0.000000 1.423281 4.291978 6.567039 6.571013 0.000000 1.446383 6.578354 4.262180 6.497964 2.497529 0.000000 1.446271 6.577657 6.502029 4.262295 2.497618 2.479556 0.000000 2.482308 3.756112 6.312074 7.973864 1.425005 2.907745 3.807370 0.000000 2.491075 7.190317 3.738690 7.077801 3.379970 1.417678 3.352651 3.561492 0.000000 2.490941 7.190784 7.082564 3.738719 3.380828 3.352205 1.417638 4.664975 4.447174 0.000000 2.481667 3.755944 7.970482 6.319194 1.425080 3.806965 2.906813 2.436829 4.663936 3.561859 0.000000 2.491026 7.189068 3.738687 7.079711 3.379306 1.417676 3.353661 3.560314 2.433963 3.723414 4.663403 0.000000 2.490999 7.189561 7.083298 3.738719 3.380188 3.352588 1.417643 4.664212 3.722561 2.433789 3.560965 4.448754 0.000000 3.773244 2.464789 7.508345 8.950603 2.468720 4.317004 4.966324 1.409273 4.892023 5.744121 2.813147 4.890725 5.743114 0.000000 3.785875 8.266419 2.454321 8.084070 4.654926 2.462311 4.607130 4.595016 1.408610 5.541283 6.000905 2.819496 4.974667 5.870647 0.000000 3.785714 8.269942 8.087472 2.454410 4.657190 4.605018 2.462328 6.002943 5.539353 1.408569 4.598386 4.973527 2.819398 7.026601 6.584277 0.000000 3.772658 2.464549 8.945196 7.516921 2.468578 4.966098 4.315954 2.812942 5.742989 4.892323 1.409158 5.742187 4.891209 2.432395 7.023701 5.874385 0.000000 3.785846 8.265293 2.454324 8.085792 4.654428 2.462315 4.607889 4.594069 2.819506 4.975074 6.000479 1.408609 5.542816 5.869524 2.450903 6.112547 7.023022 0.000000 3.785748 8.268863 8.088124 2.454409 4.656715 4.605298 2.462325 6.002341 4.972220 2.819392 4.597679 5.541227 1.408567 7.025765 6.111660 2.450879 5.873441 6.586095 0.000000 4.308362 1.406897 8.771212 8.778752 2.885081 5.203326 5.202840 2.467762 5.868414 5.869108 2.467795 5.867284 5.867956 1.421991 6.998327 7.001808 1.421963 6.997345 7.000827 0.000000 4.310890 8.774989 1.397598 8.560460 5.197911 2.864589 5.141531 5.052674 2.459647 5.780049 6.590737 2.459639 5.780727 6.322299 1.425841 6.850722 7.605618 1.425838 6.851301 7.520373 0.000000 4.310882 8.780631 8.562197 1.397550 5.201125 5.138431 2.864756 6.593450 5.776658 2.459696 5.058006 5.778420 2.459698 7.609680 6.849077 1.425909 6.328338 6.850608 1.425909 7.525715 7.345300 0.000000 2.717222 4.628823 5.345961 8.418462 2.183822 2.551845 4.158563 1.094511 3.024918 5.034240 3.434248 3.023612 5.033653 2.165979 3.807906 6.410852 3.907356 3.806827 6.410384 3.450515 4.161999 7.021257 0.000000 2.702920 7.027004 4.625090 6.962777 3.416545 2.170082 3.410593 3.690953 1.095860 4.703208 4.519428 3.424951 3.405043 4.901516 2.174184 5.690444 5.550953 3.915324 4.667054 5.740999 3.452194 5.692821 3.361120 0.000000 2.702779 7.025855 6.968587 4.625140 3.416407 3.411416 2.170013 4.519872 4.704475 1.095884 3.689519 3.407438 3.424793 5.551108 5.693544 2.174143 4.899913 4.671397 3.915233 5.740165 5.697405 3.452252 4.842167 5.149353 0.000000 2.716486 4.628438 8.417283 5.354430 2.184124 4.157977 2.550641 3.434396 5.033328 3.025100 1.094550 5.033138 3.024360 3.907597 6.409831 3.811850 2.165801 6.409680 3.811248 3.450475 7.020140 4.168455 4.348509 4.841244 3.359203 0.000000 2.702806 7.024710 4.625104 6.966200 3.415346 2.170059 3.412325 3.688911 3.424938 3.407267 4.518417 1.095859 4.705398 4.899192 3.915314 4.669941 5.549447 2.174197 5.693294 5.738921 3.452196 5.695970 3.359016 4.326005 2.795584 4.840856 0.000000 2.702902 7.023609 6.969980 4.625124 3.415285 3.412137 2.170037 4.518485 3.407397 3.424804 3.687962 4.706054 1.095885 5.549255 4.671861 3.915240 4.897908 5.695296 2.174128 5.738054 5.698692 3.452246 4.841109 2.794154 4.325880 3.357986 5.151143 0.000000 4.647510 2.705354 7.590846 9.999885 3.454240 4.941608 5.933024 2.167026 5.378343 6.717754 3.911044 5.376886 6.716744 1.097993 6.161378 8.037133 3.433114 6.160056 8.036276 2.184298 6.534391 8.644482 2.477851 5.439720 6.460417 5.005537 5.437144 6.458556 0.000000 4.664686 8.889636 2.694516 8.690683 5.468763 3.452701 5.419268 5.352805 2.175268 6.444094 6.767219 3.916815 5.561016 6.542941 1.097335 7.406784 7.740789 3.447849 6.647150 7.672300 2.187498 7.511560 4.566478 2.503833 6.692349 7.172638 5.012615 5.093619 6.762420 0.000000 4.664471 8.893625 8.694280 2.694701 5.471039 5.417150 3.452694 6.769344 6.442164 2.175220 5.356312 5.559758 3.916741 7.743921 7.406749 1.097361 6.547050 6.648016 3.447893 7.676149 7.513245 2.187592 7.173691 6.689308 2.503728 4.570460 5.091501 5.012564 8.739594 8.273344 0.000000 4.646565 2.705038 9.994884 7.600999 3.453979 5.932468 4.940016 3.910791 6.716389 5.378164 2.166691 6.715684 5.377017 3.433107 8.034296 6.165325 1.097947 8.033687 6.164306 2.184285 8.640678 6.541201 5.005247 6.459804 5.437387 2.477270 6.458469 5.435330 4.349915 8.736518 6.766889 0.000000 4.664640 8.887770 2.694529 8.693526 5.468006 3.452704 5.420411 5.351356 3.916826 5.562021 6.766541 2.175268 6.446121 6.541147 3.447854 6.648902 7.739689 1.097336 7.409378 7.670703 2.187501 7.514038 4.564876 5.012627 5.093604 7.172393 2.503854 6.694428 6.760276 4.359019 7.034355 8.735517 0.000000 4.664523 8.891844 8.695360 2.694695 5.470323 5.417576 3.452694 6.768399 5.558633 3.916735 5.355236 6.444211 2.175217 7.742576 6.647387 3.447892 6.545547 7.408889 1.097362 7.674562 7.514186 2.187590 7.172951 5.088620 5.012558 4.569571 6.692234 2.503703 8.738198 7.032787 4.359154 6.765242 8.276307 0.000000 6.294575 1.014536 10.052197 10.870407 4.888886 6.988810 7.290927 4.086218 7.521636 7.942123 4.576647 7.520444 7.940719 2.684417 8.479043 9.089507 3.383355 8.477940 9.088262 2.113594 8.937863 9.633430 4.785520 7.399483 7.720945 5.520968 7.397309 7.718360 2.494549 9.059669 9.717266 3.715855 9.057830 9.715200 0.000000 6.294070 1.014530 10.862514 10.061344 4.888612 7.291134 6.987484 4.576613 7.941083 7.521727 4.085720 7.940097 7.520290 3.383503 9.085775 8.482645 2.683980 9.084878 8.481352 2.113544 9.627968 8.943797 5.521144 7.721173 7.397892 4.784692 7.719346 7.395264 3.716145 9.712993 9.063941 2.493991 9.711497 9.061793 1.744235 0.000000 6.289473 10.469272 1.015309 10.193764 7.133492 4.861322 7.065859 6.851364 4.561742 7.485174 8.530645 4.070066 7.764209 8.016141 3.377025 8.478957 9.488955 2.670344 8.727988 9.289607 2.106788 9.069697 5.877166 5.517998 7.248157 8.979934 4.785952 7.752414 8.059633 3.706805 8.981007 10.538607 2.477859 9.395742 10.521985 11.366368 0.000000 6.289480 10.469891 1.015308 10.192797 7.133715 4.861316 7.065505 6.851804 4.070061 7.762994 8.530851 4.561735 7.485434 8.016713 2.670337 8.726621 9.489302 3.377025 8.478910 9.290121 2.106787 9.068878 5.877650 4.785923 7.750685 8.980005 5.518006 7.249236 8.060337 2.477840 9.393893 10.538927 3.706818 8.981360 10.522602 11.366865 1.743675 0.000000 6.289262 10.478434 10.192634 1.015295 7.137582 7.061267 4.861306 8.534080 7.479573 4.561662 6.858971 7.760019 4.069976 9.494661 8.474512 3.377036 8.025486 8.724772 2.670303 9.297787 9.066928 2.106648 8.980926 7.241490 5.517956 5.886187 7.748224 4.785832 10.543839 8.976239 3.706964 8.070883 9.392982 2.477911 11.374931 10.532130 10.733856 10.590257 0.000000 6.289249 10.479040 10.192270 1.015294 7.137804 7.061140 4.861308 8.534383 7.757940 4.069981 6.859309 7.481366 4.561663 9.495102 8.722765 2.670307 8.025978 8.476035 3.377035 9.298313 9.066620 2.106647 8.981166 7.744736 4.785858 5.886464 7.244956 5.517944 10.544304 9.389824 2.477921 8.071435 8.978950 3.706956 11.375639 10.532870 10.590889 10.732476 1.743798 0.000000 C18H18N4 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 0 272.21939999999984 AuxInfo=1/0/N:14,17,15,18,16,19,8,11,9,12,10,13,20,21,22,5,6,7,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14s17;s3s15s18;s4s16s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426917 0.2401312 0.1323501 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= 12236 LenP2D= 38809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.26D-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= 245 246 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.150636302147 -914.279429296393 -0.128792994245 -914.479731830337 -0.200302533944 -914.465119115690 0.014612714647 -914.498465759783 -0.033346644093 -914.501837623272 -0.003371863490 -914.501942116194 -0.000104492921 -914.501959585191 -0.000017468998 -914.501986812208 -0.000027227017 -914.501986898661 -0.000000086453 -914.501987499567 -0.000000600906 -914.501987695257 -0.000000195690 -914.501987714495 -0.000000019239 -914.501987715967 -0.000000001472 -914.501987716181 -0.000000000213 -914.501987716207 -0.000000000026 -914.501987716 16 9.097240056923e+02 -5.390546613343e+03 1.935101834350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 4160749568 MDV= 3619440467 LenX= 3619440467 LenY= 3619374490 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= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588807. 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= 1.38D-14 1.00D-09 XBig12= 6.27D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.17D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.26D-01 7.53D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.40D-04 2.67D-03. 90 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.00D-08 1.95D-05. 15 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.09D-12 3.90D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.44D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.662 1.977 279.489 0.005 0.022 167.229 439.892 8.891 515.141 0.024 0.056 353.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2822S 2017-06-11T10:27:58.000+02:00 -14.00256 -14.00254 -13.98880 -13.97820 -9.94401 -9.94399 -9.91575 -9.91572 -9.91494 -9.90983 -9.89205 -9.89202 -9.89201 -9.89198 -9.89146 -9.89145 -9.89143 -9.89142 -9.87201 -9.87198 -9.86861 -9.86859 -0.84497 -0.83399 -0.83278 -0.80746 -0.75188 -0.74298 -0.72004 -0.66503 -0.66324 -0.65800 -0.64672 -0.64123 -0.60840 -0.55167 -0.54975 -0.54456 -0.53640 -0.52347 -0.50050 -0.46955 -0.46902 -0.46723 -0.46430 -0.45420 -0.45337 -0.43494 -0.43307 -0.39050 -0.38405 -0.37822 -0.37590 -0.36540 -0.36406 -0.36048 -0.35676 -0.34693 -0.34281 -0.32963 -0.32884 -0.31971 -0.31410 -0.31284 -0.29922 -0.28917 -0.27158 -0.26445 -0.26134 -0.25357 -0.21537 -0.21266 -0.19267 -0.18732 -0.17006 -0.15956 -0.11729 -0.02968 -0.02323 -0.01805 -0.00166 0.00004 0.02745 0.06113 0.06196 0.07913 0.09126 0.10575 0.10774 0.10926 0.10967 0.12086 0.12210 0.12826 0.13702 0.14303 0.14799 0.15709 0.16498 0.16538 0.16852 0.17649 0.17952 0.17975 0.18269 0.19954 0.19965 0.20266 0.22526 0.23402 0.24251 0.24375 0.25085 0.26011 0.27939 0.28587 0.29085 0.29098 0.29434 0.30146 0.30797 0.31239 0.31328 0.31721 0.32223 0.32427 0.32599 0.33052 0.33527 0.33720 0.35395 0.35878 0.36177 0.36779 0.36937 0.37665 0.37689 0.38114 0.38717 0.38728 0.40527 0.40528 0.40601 0.40836 0.42573 0.43263 0.43402 0.43850 0.43894 0.44106 0.44757 0.45188 0.45732 0.45805 0.47104 0.47153 0.48551 0.49283 0.49740 0.49792 0.49971 0.50950 0.51763 0.53305 0.54214 0.54392 0.54812 0.55484 0.55634 0.56744 0.62693 0.63742 0.63948 0.64595 0.64988 0.65484 0.65628 0.66221 0.66598 0.67910 0.68692 0.69051 0.69539 0.72092 0.72752 0.74403 0.74781 0.76010 0.79842 0.80545 0.81172 0.82082 0.83842 0.89469 0.90206 0.90407 0.90581 0.92310 0.93126 0.95423 0.95593 0.95989 0.96373 0.96611 0.99129 0.99211 1.00556 1.04319 1.05291 1.05698 1.05972 1.08199 1.10225 1.10897 1.13704 1.14707 1.17528 1.18067 1.20448 1.22285 1.22533 1.24179 1.27982 1.29285 1.38043 1.38644 1.38948 1.42716 1.45688 1.46977 1.47231 1.53133 1.54086 1.63312 22.28198 22.35490 22.36872 22.53338 22.59152 22.59177 22.59521 22.59668 22.61472 22.63861 22.67332 22.67851 22.70734 22.72672 22.75330 22.77821 22.81183 22.81315 31.49643 31.50106 31.52246 31.64366 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 N N 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 -0.371395 -0.711504 -0.701813 -0.701813 0.330453 0.348035 0.348631 -0.351624 -0.325009 -0.325511 -0.351817 -0.325175 -0.325510 -0.433241 -0.421372 -0.421237 -0.433036 -0.421375 -0.421267 0.509467 0.508363 0.508229 0.243791 0.233845 0.233912 0.243860 0.233941 0.233933 0.206285 0.213538 0.213504 0.206259 0.213545 0.213504 0.293122 0.293137 0.303337 0.303337 0.303334 0.303334 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 N N N N C C C C C C C C C C C C C C C C C C -0.371395 -0.125245 -0.095139 -0.095144 0.330453 0.348035 0.348631 -0.107832 -0.091164 -0.091599 -0.107957 -0.091233 -0.091577 -0.226956 -0.207833 -0.207733 -0.226777 -0.207830 -0.207763 0.509467 0.508363 0.508229 0.00000 -9.84751839e-01 1.13171818e-01 -1.16256364e-03 2.63661944e+02 1.97701929e+00 2.79489221e+02 4.74126582e-03 2.24273971e-02 1.67228548e+02 -42.2996 -6.4931 0.0001 0.0005 0.0008 2.8523 3.8308 7.8583 34.5538 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 -42.2726 -2.6274 34.4673 37.3142 51.5813 53.4504 119.0426 139.2280 165.1460 194.8227 236.8514 237.2557 261.5004 294.2117 318.9494 326.9284 335.5587 344.4121 358.9003 365.4019 366.0797 374.7397 389.4643 391.7833 409.5100 414.4970 417.3537 466.8642 495.7847 504.4442 511.6693 562.1628 568.8980 632.6822 634.2533 637.4602 646.8977 706.4256 716.9578 730.5453 799.3177 803.2451 807.3265 807.6360 808.3548 815.3205 821.0198 821.7403 825.3374 896.8123 900.1705 916.5437 933.0824 937.6735 949.3194 950.1163 956.0006 992.0065 997.9550 998.6329 1013.4313 1014.5397 1014.7370 1116.1901 1119.0939 1133.0776 1160.3308 1171.2880 1184.9677 1193.5803 1267.9616 1285.0766 1286.1536 1295.7632 1307.3013 1310.0992 1329.3529 1332.5468 1364.8856 1367.0459 1373.3544 1428.1050 1430.6588 1441.9496 1507.8269 1508.4440 1517.9827 1571.7533 1573.5032 1574.5717 1625.4596 1627.7965 1630.4439 1641.5275 1643.1218 1651.5324 3109.0650 3112.1170 3113.2600 3114.0434 3115.7708 3116.8774 3142.9988 3146.1143 3149.1458 3151.4871 3152.1527 3156.3091 3568.6612 3569.0317 3576.2828 3709.3707 3709.7110 3718.3000 3.5540 4.0735 4.5510 5.4186 5.2424 3.5109 4.8616 4.7817 4.6775 1.2053 6.6411 4.5178 4.4507 1.0463 5.3107 1.4753 1.2115 3.2072 3.3695 1.0388 1.0437 6.3491 2.7744 3.0297 2.7901 2.7368 2.7640 4.8198 4.4488 2.9447 2.4317 4.0229 2.6959 6.8709 5.7298 6.8066 6.8735 3.5498 3.4369 3.9109 1.2611 3.7854 1.2834 3.3480 1.4537 1.4605 3.1030 2.5998 2.7294 3.5048 4.7435 1.3622 1.3341 1.4793 1.5911 1.3623 1.3455 2.7403 2.5990 2.6641 1.4398 1.4405 1.4168 1.1995 1.2074 1.2251 1.7172 1.0992 1.2156 1.3750 2.3976 2.3102 1.3912 1.3652 3.1379 1.7900 2.7236 8.0417 4.6567 4.8760 6.2003 3.5440 3.5628 3.6926 3.0989 3.2598 3.1137 6.9839 7.0257 7.1368 3.2161 2.3368 1.3145 1.4154 1.5289 5.0181 1.0890 1.0883 1.0883 1.0886 1.0878 1.0880 1.0956 1.0952 1.0965 1.0964 1.0931 1.0939 1.0447 1.0448 1.0444 1.1040 1.1041 1.1041 0.0037 0.0000 0.0032 0.0044 0.0082 0.0059 0.0406 0.0546 0.0752 0.0270 0.2195 0.1498 0.1793 0.0534 0.3183 0.0929 0.0804 0.2241 0.2557 0.0817 0.0824 0.5253 0.2479 0.2740 0.2757 0.2770 0.2837 0.6190 0.6443 0.4415 0.3751 0.7491 0.5141 1.6204 1.3581 1.6296 1.6947 1.0437 1.0409 1.2298 0.4747 1.4390 0.4928 1.2867 0.5597 0.5720 1.2324 1.0343 1.0954 1.6608 2.2646 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