Gaussian 09 GINC-KIMIK2020 CBGUSER 000099497 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8259.inp" -scrdir="/scratch/" chk=000099497.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099497 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 17 36 7 8 9 9 10 11 14 12 13 15 16 19 21 12 22 23 13 24 25 26 27 28 29 17 30 31 16 18 19 32 33 20 34 21 21 35 1.4215 0.9725 1.3844 1.3844 1.2585 1.2586 1.4679 1.4682 1.4624 1.4661 1.4682 1.3994 1.3388 1.3388 1.4122 1.5307 1.0985 1.0968 1.5304 1.0929 1.0984 1.0969 1.0972 1.0979 1.0963 1.5203 1.0984 1.0978 1.4182 1.4171 1.458 1.0947 1.0916 1.4197 1.0905 1.4069 1.4068 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 7 10 10 11 12 12 13 2 2 3 3 4 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 10 10 26 6 6 6 11 11 28 5 5 5 17 17 30 6 6 16 7 7 15 1 1 1 14 14 32 15 15 20 8 8 16 18 18 21 9 9 19 1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 8 11 14 14 13 15 15 16 19 4 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 17 30 31 30 31 31 16 18 18 15 19 19 14 32 33 32 33 33 20 34 34 16 21 21 21 35 35 19 20 20 107.652 111.8627 109.8845 110.5464 110.5221 115.6357 119.7296 118.0307 105.8828 105.8857 121.411 119.2964 119.2926 111.0741 110.6489 110.0578 109.494 108.1653 107.2932 111.0184 112.2931 110.8529 105.1416 109.6554 107.669 110.547 110.7611 109.9795 107.9782 109.085 108.4285 110.5362 109.1594 111.48 110.2276 108.2049 107.1745 110.6792 111.6913 110.148 109.9832 108.2075 105.971 124.8223 122.1315 113.0462 128.8166 108.186 122.9974 108.7468 108.0582 105.6727 111.359 114.1062 108.591 123.9571 118.9144 117.1247 108.1829 129.4743 122.3427 123.2705 116.8029 119.9265 122.0815 123.5323 114.386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 36 36 36 8 7 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 2 2 2 2 3 3 4 4 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 18 18 6 6 16 16 7 7 15 15 15 15 34 34 8 8 16 16 18 18 35 35 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 7 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 19 19 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 32 33 16 19 12 22 23 12 22 23 13 24 25 13 24 25 17 30 31 17 30 31 10 26 27 10 26 27 11 28 29 11 28 29 16 18 16 18 15 19 16 21 19 20 19 20 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 1 32 33 1 32 33 1 32 33 7 19 7 19 20 34 20 34 8 21 8 21 21 35 21 35 9 20 9 20 9 19 9 19 60.9904 -177.9989 -61.9107 0.0036 -0.0017 -60.02 61.8098 -179.7805 177.7252 -60.445 57.9648 60.0415 177.426 -62.0963 -177.6893 -60.3048 60.1729 -176.3507 60.7437 -56.7314 61.7691 -61.1366 -178.6117 -49.591 -169.2347 70.9275 159.4447 39.8011 -80.0367 49.6383 -71.7622 170.0313 -158.8827 79.7168 -38.4897 30.2455 -149.7142 -120.0366 60.0037 179.9981 -0.004 -0.0008 -179.9983 179.8766 0.013 -0.1571 179.9794 53.7783 175.0847 -67.2729 -68.7226 52.5839 170.2263 174.6601 -64.0335 53.6089 -53.8136 66.9527 -176.1459 -175.48 -54.7136 62.1877 69.0182 -170.2155 -53.3141 179.2596 60.2984 -63.0695 -56.8487 -175.8099 60.8222 58.4806 -60.4806 176.1516 0.0384 -179.9593 -179.9987 0.0036 179.959 0.6903 -0.0051 -179.2737 0.0031 -179.9992 -179.9988 -0.0011 0.0041 -179.8683 179.2848 -0.5876 0.1217 179.9968 -179.8754 -0.0003 179.8719 -0.0011 -0.2594 179.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 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= 12246 NPrTT= 63321 LenC2= 10182 LenP2D= 32821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00328 0.00511 0.00667 0.00991 0.01011 0.01308 0.01343 0.01482 0.01716 0.01783 0.01835 0.01848 0.01891 0.01915 0.01948 0.01963 0.02028 0.02099 0.02776 0.04288 0.04321 0.04576 0.04640 0.04883 0.05213 0.05498 0.05670 0.05768 0.05888 0.06164 0.06236 0.07936 0.08711 0.09000 0.09131 0.09195 0.09221 0.09351 0.09707 0.09809 0.11594 0.12714 0.12858 0.13812 0.14884 0.15254 0.16129 0.16155 0.16921 0.18361 0.21909 0.21934 0.22501 0.23222 0.23850 0.24387 0.24988 0.25030 0.25220 0.26449 0.27311 0.28042 0.29071 0.30465 0.31632 0.32522 0.33707 0.33845 0.33870 0.33907 0.33932 0.33972 0.34032 0.34049 0.34130 0.34272 0.34507 0.34550 0.34768 0.34823 0.35448 0.35696 0.36189 0.36889 0.37513 0.39195 0.40643 0.41705 0.42825 0.43271 0.43533 0.44693 0.45774 0.46363 0.51945 0.53003 0.54694 0.56651 0.69065 0.79539 0.80500 RFO step: Lambda=-6.32780062D-07. 1 2 3 0.00135917 0.00000145 0.00000000 0.00000806 0.00000797 0.00000797 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 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.77623 1.87240 2.70136 2.74967 2.45781 2.44608 2.80033 2.79356 2.80065 2.81361 2.80317 2.60866 2.56795 2.58192 2.74850 2.90835 2.11388 2.08716 2.91685 2.08683 2.11765 2.07580 2.09590 2.09466 2.07751 2.91690 2.11954 2.08802 2.76620 2.69113 2.77139 2.07992 2.09904 2.67336 2.06206 2.70689 2.64915 2.06792 1.90860 1.95701 1.91507 1.98322 1.98526 1.95872 2.17986 2.13311 1.82859 1.80367 2.16520 2.05838 2.05960 1.92379 1.95696 1.90226 1.90525 1.88995 1.88406 1.93713 1.91503 1.94824 1.88427 1.89695 1.88022 1.93910 1.92117 1.88181 1.91974 1.89552 1.90567 1.92983 1.90951 1.92645 1.90891 1.88914 1.89960 1.95908 1.95368 1.89375 1.91264 1.87640 1.86409 2.13952 2.14724 1.99620 2.23427 1.91189 2.13687 1.93980 1.83410 1.93416 1.91535 1.94453 1.89209 2.14799 2.09332 2.04139 1.92361 2.27490 2.08462 2.14708 2.09131 2.04474 2.13756 2.09216 2.05343 1.11752 -3.09499 -1.05472 0.00347 -0.00202 -1.03927 1.08710 -3.11120 2.99949 -1.15733 0.92755 1.04076 3.12182 -1.07836 -2.99912 -0.91806 1.16495 -2.70406 1.41972 -0.63297 1.37110 -0.78831 -2.84100 -0.93835 -3.06918 1.13683 2.36321 0.23238 -1.84480 0.92697 -1.17652 3.01680 -2.36966 1.81003 -0.27984 -0.31547 2.84972 3.00131 -0.11669 -3.12632 -0.00342 -0.00016 3.13112 -3.13593 0.01567 0.00451 -3.12708 0.98739 3.11905 -1.07954 -1.16932 0.96234 3.04694 3.06685 -1.08468 0.99992 -0.98034 1.12351 -3.09247 -3.07975 -0.97590 1.09131 1.16860 -3.01074 -0.94353 3.07866 1.05755 -1.03815 -1.02237 -3.04348 1.14400 0.99738 -1.02373 -3.11943 0.01868 -3.10204 3.13856 0.01784 3.10278 -0.07328 -0.01699 3.09014 0.00238 -3.13019 3.12652 -0.00605 0.00411 3.13360 -3.10397 0.02552 0.01316 -3.13822 -3.13954 -0.00774 3.14109 0.00902 0.01130 -3.12077 0.00002 0.00000 -0.00022 0.00026 0.00009 0.00009 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00014 -0.00015 -0.00013 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00010 0.00000 0.00002 0.00005 -0.00001 0.00012 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00007 0.00008 0.00004 -0.00009 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00009 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00001 0.00003 -0.00004 0.00004 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00006 -0.00017 0.00039 -0.00002 -0.00010 -0.00027 0.00013 -0.00011 -0.00005 0.00017 -0.00006 -0.00050 -0.00034 -0.00036 -0.00002 0.00021 0.00008 0.00004 0.00005 0.00004 0.00023 0.00005 0.00004 0.00015 0.00008 -0.00005 0.00006 0.00019 -0.00022 0.00017 0.00002 0.00005 0.00017 0.00010 0.00037 0.00002 0.00003 0.00001 -0.00021 0.00005 0.00007 -0.00015 0.00009 -0.00013 -0.00011 0.00020 0.00002 0.00002 0.00003 -0.00005 0.00029 0.00004 0.00018 0.00001 -0.00027 -0.00028 -0.00011 0.00000 -0.00009 0.00016 0.00010 -0.00006 0.00002 -0.00016 0.00018 -0.00008 0.00013 -0.00007 -0.00014 -0.00006 -0.00003 -0.00013 0.00047 -0.00011 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0.00024 0.00024 0.00049 -0.00081 -0.00079 -0.00012 -0.00010 0.00039 0.00037 0.00014 0.00012 -0.00001 0.00003 -0.00038 0.00053 0.00012 0.00016 -0.00014 -0.00005 0.00007 0.00011 -0.00002 0.00010 -0.00009 -0.00016 -0.00020 0.00008 -0.00002 0.00002 -0.00004 -0.00004 0.00003 -0.00008 0.00001 0.00004 -0.00010 0.00004 -0.00002 0.00003 0.00009 0.00001 0.00021 0.00000 0.00002 0.00005 -0.00004 0.00015 -0.00014 -0.00001 0.00012 -0.00003 0.00005 0.00010 -0.00009 0.00012 -0.00021 -0.00005 0.00020 -0.00014 -0.00001 -0.00006 0.00007 -0.00022 0.00010 0.00000 0.00009 0.00005 -0.00002 0.00011 -0.00017 0.00004 0.00004 -0.00008 0.00006 0.00015 -0.00016 -0.00015 0.00016 -0.00030 0.00029 0.00001 0.00032 -0.00014 0.00017 -0.00049 0.00013 0.00000 -0.00007 0.00016 -0.00001 -0.00010 0.00002 -0.00012 0.00011 -0.00001 0.00018 -0.00013 -0.00006 -0.00012 0.00011 0.00015 -0.00016 0.00001 0.00002 0.00005 0.00013 -0.00018 0.00011 -0.00008 -0.00002 0.00003 -0.00017 0.00014 -0.00010 0.00009 0.00001 0.00188 0.00169 0.00184 0.00012 0.00073 -0.00018 -0.00016 -0.00011 -0.00019 -0.00016 -0.00012 0.00020 0.00021 0.00020 0.00030 0.00031 0.00030 0.00068 0.00074 0.00066 0.00060 0.00067 0.00058 0.00028 0.00008 -0.00009 0.00126 0.00106 0.00088 -0.00053 -0.00095 -0.00122 -0.00150 -0.00192 -0.00219 -0.00362 -0.00245 -0.00256 -0.00139 -0.00016 -0.00089 -0.00125 -0.00011 -0.00119 -0.00096 -0.00076 -0.00053 -0.00001 0.00000 0.00027 -0.00006 -0.00005 0.00022 -0.00011 -0.00010 0.00017 0.00028 0.00079 0.00076 0.00040 0.00091 0.00088 0.00035 0.00086 0.00083 -0.00015 -0.00011 -0.00004 -0.00025 -0.00021 -0.00014 -0.00028 -0.00025 -0.00017 0.00077 0.00158 -0.00030 0.00051 -0.00150 -0.00157 -0.00042 -0.00049 0.00144 0.00044 0.00076 -0.00023 0.00005 -0.00034 0.00012 -0.00028 -0.00116 -0.00139 0.00007 -0.00016 0.00003 0.00026 0.00042 0.00064 0.00004 -0.00003 -0.00055 0.00092 0.00010 0.00006 -0.00040 0.00009 -0.00003 0.00005 0.00015 0.00004 -0.00059 -0.00050 -0.00056 0.00006 0.00018 0.00010 0.00000 0.00001 0.00007 0.00015 0.00006 0.00008 0.00005 0.00012 -0.00007 0.00009 0.00029 -0.00021 0.00038 0.00001 0.00007 0.00022 0.00005 0.00052 -0.00012 0.00002 0.00014 -0.00024 0.00010 0.00016 -0.00024 0.00024 -0.00027 -0.00009 0.00040 -0.00012 0.00001 -0.00003 0.00002 0.00008 0.00014 0.00018 0.00009 -0.00022 -0.00030 0.00002 -0.00017 -0.00005 0.00019 0.00002 0.00000 0.00016 -0.00032 0.00002 0.00008 -0.00017 0.00023 -0.00013 0.00025 -0.00017 0.00005 -0.00001 0.00002 -0.00008 -0.00011 0.00033 0.00024 -0.00034 -0.00005 -0.00003 0.00022 -0.00021 0.00003 -0.00011 0.00007 0.00003 0.00021 0.00004 -0.00051 0.00003 0.00020 0.00015 0.00018 -0.00034 0.00008 -0.00011 0.00005 0.00031 -0.00081 0.00049 0.00011 0.00027 -0.00039 0.00281 0.00235 0.00272 -0.00014 0.00087 0.00010 0.00037 0.00021 0.00021 0.00048 0.00032 0.00026 0.00041 0.00026 0.00038 0.00052 0.00038 0.00036 0.00020 0.00011 0.00029 0.00013 0.00004 0.00060 0.00061 0.00050 0.00148 0.00149 0.00138 -0.00037 -0.00050 -0.00058 -0.00124 -0.00138 -0.00145 -0.00100 0.00000 -0.00006 0.00094 -0.00017 -0.00062 -0.00121 0.00057 -0.00218 -0.00197 -0.00165 -0.00144 -0.00053 -0.00077 -0.00055 -0.00082 -0.00106 -0.00084 -0.00039 -0.00063 -0.00042 0.00002 0.00028 0.00032 0.00010 0.00036 0.00040 -0.00002 0.00024 0.00028 -0.00274 -0.00271 -0.00264 -0.00277 -0.00274 -0.00267 -0.00289 -0.00286 -0.00279 0.00174 0.00224 0.00082 0.00133 -0.00191 -0.00224 -0.00099 -0.00132 0.00123 -0.00033 0.00082 -0.00074 0.00004 -0.00009 0.00035 0.00021 -0.00198 -0.00218 -0.00006 -0.00026 0.00042 0.00062 0.00056 0.00076 2.77627 1.87238 2.70081 2.75059 2.45791 2.44614 2.79993 2.79365 2.80061 2.81367 2.80331 2.60870 2.56736 2.58142 2.74794 2.90840 2.11407 2.08727 2.91685 2.08684 2.11772 2.07595 2.09596 2.09474 2.07757 2.91702 2.11946 2.08811 2.76649 2.69092 2.77177 2.07993 2.09911 2.67358 2.06211 2.70741 2.64903 2.06793 1.90874 1.95676 1.91517 1.98339 1.98502 1.95895 2.17959 2.13302 1.82899 1.80355 2.16521 2.05836 2.05962 1.92387 1.95710 1.90245 1.90534 1.88973 1.88376 1.93714 1.91486 1.94818 1.88447 1.89697 1.88022 1.93926 1.92085 1.88184 1.91982 1.89535 1.90590 1.92970 1.90976 1.92628 1.90895 1.88913 1.89961 1.95900 1.95357 1.89408 1.91288 1.87606 1.86404 2.13950 2.14746 1.99599 2.23431 1.91178 2.13694 1.93983 1.83431 1.93420 1.91484 1.94456 1.89229 2.14814 2.09351 2.04105 1.92369 2.27479 2.08467 2.14740 2.09050 2.04523 2.13767 2.09243 2.05304 1.12033 -3.09264 -1.05200 0.00333 -0.00116 -1.03917 1.08747 -3.11100 2.99970 -1.15685 0.92787 1.04102 3.12222 -1.07810 -2.99874 -0.91754 1.16532 -2.70370 1.41991 -0.63286 1.37139 -0.78818 -2.84095 -0.93775 -3.06857 1.13733 2.36469 0.23387 -1.84341 0.92660 -1.17702 3.01622 -2.37090 1.80865 -0.28129 -0.31646 2.84972 3.00125 -0.11575 -3.12649 -0.00404 -0.00138 3.13169 -3.13811 0.01370 0.00286 -3.12852 0.98686 3.11829 -1.08009 -1.17014 0.96128 3.04610 3.06645 -1.08531 0.99950 -0.98031 1.12379 -3.09214 -3.07965 -0.97554 1.09170 1.16858 -3.01050 -0.94325 3.07592 1.05483 -1.04079 -1.02513 -3.04622 1.14133 0.99450 -1.02659 -3.12222 0.02042 -3.09980 3.13938 0.01917 3.10087 -0.07552 -0.01798 3.08882 0.00361 -3.13052 3.12734 -0.00679 0.00416 3.13351 -3.10362 0.02573 0.01119 -3.14041 -3.13960 -0.00800 3.14151 0.00964 0.01186 -3.12001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000039 0.006662 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164987e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 17 36 7 8 9 9 10 11 14 12 13 15 16 19 21 12 22 23 13 24 25 26 27 28 29 17 30 31 16 18 19 32 33 20 34 21 21 35 1.4691 0.9908 1.4295 1.4551 1.3006 1.2944 1.4819 1.4783 1.482 1.4889 1.4834 1.3804 1.3589 1.3663 1.4544 1.539 1.1186 1.1045 1.5435 1.1043 1.1206 1.0985 1.1091 1.1084 1.0994 1.5436 1.1216 1.1049 1.4638 1.4241 1.4666 1.1006 1.1108 1.4147 1.0912 1.4324 1.4019 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 7 10 10 11 12 12 13 2 2 3 3 4 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 10 10 26 6 6 6 11 11 28 5 5 5 17 17 30 6 6 16 7 7 15 1 1 1 14 14 32 15 15 20 8 8 16 18 18 21 9 9 19 1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 8 11 14 14 13 15 15 16 19 4 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 17 30 31 30 31 31 16 18 18 15 19 19 14 32 33 32 33 33 20 34 34 16 21 21 21 35 35 19 20 20 109.355 112.1281 109.7257 113.6302 113.7469 112.2261 124.8967 122.2182 104.7705 103.3427 124.0568 117.9367 118.0064 110.2251 112.1254 108.9917 109.1628 108.286 107.9487 110.9893 109.723 111.6258 107.961 108.6873 107.7284 111.1023 110.0747 107.82 109.993 108.6052 109.1868 110.5712 109.4068 110.3774 109.3725 108.24 108.8389 112.2469 111.9377 108.5039 109.5862 107.5096 106.8044 122.5856 123.028 114.374 128.0143 109.5432 122.4337 111.1421 105.086 110.8192 109.7413 111.4136 108.4088 123.0709 119.9386 116.9629 110.215 130.3423 119.4402 123.0188 119.8231 117.1547 122.4729 119.872 117.6527 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 36 36 36 8 7 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 2 2 2 2 3 3 4 4 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 18 18 6 6 16 16 7 7 15 15 15 15 34 34 8 8 16 16 18 18 35 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 17 17 17 7 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 19 19 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 32 33 16 19 12 22 23 12 22 23 13 24 25 13 24 25 17 30 31 17 30 31 10 26 27 10 26 27 11 28 29 11 28 29 16 18 16 18 15 19 16 21 19 20 19 20 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 1 32 33 1 32 33 1 32 33 7 19 7 19 20 34 20 34 8 21 8 21 21 35 21 35 9 20 9 20 9 19 9 64.0293 -177.3298 -60.4311 0.1986 -0.116 -59.5455 62.2861 -178.2588 171.8582 -66.3102 53.1449 59.631 178.8671 -61.7854 -171.8369 -52.6009 66.7466 -154.9314 81.3437 -36.2668 78.5583 -45.1666 -162.7771 -53.7633 -175.8511 65.1355 135.4021 13.3143 -105.699 53.1115 -67.4097 172.8498 -135.7717 103.7071 -16.0334 -18.075 163.2768 171.9622 -6.686 -179.125 -0.1961 -0.0093 179.3999 -179.6755 0.8976 0.2585 -179.1684 56.5733 178.7086 -61.8529 -66.9971 55.1382 174.5767 175.7173 -62.1474 57.2911 -56.1692 64.3724 -177.1852 -176.4568 -55.9151 62.5272 66.9557 -172.5027 -54.0603 176.3945 60.593 -59.4816 -58.5774 -174.3788 65.5465 57.1458 -58.6557 -178.7303 1.0704 -177.7336 179.8262 1.0221 177.7763 -4.1987 -0.9733 177.0517 0.1362 -179.3467 179.1364 -0.3465 0.2357 179.5421 -177.8442 1.4623 0.7541 -179.8069 -179.8825 -0.4435 179.971 0.5168 0.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.51509 0.25253 0.51378 0.23089 0.51532 0.23630 0.51724 0.25495 0.52039 0.30914 0.51627 0.22910 0.51813 0.23577 0.52767 0.27515 0.51472 0.23549 0.50855 0.20406 0.49995 0.16589 -8.5242 -3.8313 -1.8914 9.5351 -183.4597 -124.7446 -118.1163 7.5868 8.1619 -3.1162 -41.3528 17.3623 23.9906 7.5868 8.1619 -3.1162 -38.4193 -17.8855 6.4861 -35.0367 -27.3516 -78.6856 17.1280 6.4189 -6.6936 -6.3930 -13941.7274 -1287.1541 -313.8512 477.6357 518.7150 -7.7293 2.4318 -13.8473 8.7059 -1977.1700 -1684.4495 -257.2566 36.3631 6.8193 -3.4858 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 0 278.1594999999998 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.216045 0.000000 12.845912 5.739119 0.000000 13.045984 4.243004 2.291879 0.000000 3.801528 6.589285 9.262674 9.330353 0.000000 6.667234 4.406651 6.460665 6.536206 2.903364 0.000000 8.854087 1.429497 5.976337 4.975282 5.181369 3.045628 0.000000 11.071553 1.455061 4.395106 2.788113 7.356263 4.816357 2.393251 0.000000 12.298174 4.475024 1.300617 1.294410 8.620317 5.788667 4.838675 3.103385 0.000000 4.918517 5.322045 8.753210 8.484580 1.481872 2.497088 3.955070 6.251617 7.941650 0.000000 4.507696 6.605007 8.348135 8.711553 1.478288 2.488353 5.225974 7.099564 7.862262 2.420750 0.000000 6.197753 4.345122 7.605914 7.328102 2.478194 1.488900 2.926453 5.160240 6.776288 1.539032 2.880859 0.000000 5.881547 5.869232 7.120975 7.588950 2.490474 1.483372 4.522225 6.174022 6.675768 2.897862 1.543530 2.467403 0.000000 2.485295 7.740704 10.582077 10.626014 1.482038 4.333245 6.380427 8.590664 9.941960 2.480521 2.479172 3.822657 3.833229 0.000000 7.999272 3.649434 5.115596 5.177042 4.254433 1.380445 2.537605 3.709015 4.409007 3.699071 3.673968 2.544440 2.507884 5.645974 0.000000 8.926319 2.209200 4.864695 4.295852 5.156053 2.494977 1.358900 2.324289 3.857505 4.223505 4.836462 3.045125 3.862773 6.475820 1.463810 0.000000 1.469118 9.077883 11.516545 11.767816 2.512204 5.309104 7.679174 9.863831 10.986163 3.804692 3.192153 4.924057 4.470930 1.543557 6.654105 7.652948 0.000000 8.758313 4.572572 4.177085 4.832025 5.182432 2.465082 3.734867 4.188006 3.792534 4.915022 4.269735 3.841903 2.951579 6.549006 1.424083 2.427207 7.385916 0.000000 10.330324 2.213942 3.685490 2.832098 6.577307 3.837338 2.308836 1.366294 2.530689 5.671959 6.124166 4.507214 5.070906 7.885234 2.568317 1.466559 9.056279 2.838777 0.000000 10.134106 4.562242 2.762863 3.630735 6.545935 3.765678 4.147289 3.744169 2.472184 6.154820 5.635434 5.030769 4.362872 7.894351 2.495596 2.804123 8.779654 1.414682 2.425080 0.000000 10.874533 3.633358 2.362097 2.357750 7.175278 4.335702 3.644522 2.540173 1.454446 6.509526 6.457398 5.339741 5.270283 8.512423 2.955726 2.503540 9.554918 2.475461 1.432424 1.401869 0.000000 5.275236 5.047372 8.566112 8.205593 2.167006 2.804204 3.786355 5.968846 7.723150 1.118620 2.727494 2.179488 3.331483 2.832473 3.762614 4.110819 4.321678 4.965564 5.469157 6.091653 6.341045 0.000000 4.873231 5.673438 9.620851 9.181988 2.116858 3.434941 4.390715 6.772006 8.737544 1.104480 3.377728 2.157585 3.887001 2.676594 4.585119 4.916361 3.933819 5.871489 6.358588 7.074820 7.322188 1.797959 0.000000 4.134071 7.666764 8.965029 9.538159 2.122889 3.424886 6.290280 8.092838 8.604954 3.384325 1.104303 3.875135 2.157132 2.683183 4.547504 5.814024 2.844782 4.910880 7.046362 6.270767 7.235573 3.741776 4.218425 0.000000 4.874717 6.440466 8.124949 8.446265 2.159202 2.788581 5.151084 6.887787 7.631784 2.715873 1.120611 3.308071 2.178682 2.828468 3.729732 4.761507 3.764365 4.286691 5.953452 5.532597 6.278903 2.542212 3.729457 1.796915 0.000000 7.046050 3.409116 7.405507 6.808331 3.429129 2.132184 2.051256 4.402133 6.434980 2.175152 3.868212 1.098467 3.415642 4.640281 2.669383 2.590746 5.857725 4.080714 3.997925 5.048492 5.061292 2.478250 2.503321 4.909799 4.104460 0.000000 6.217236 4.999725 8.084032 7.884442 2.728425 2.111313 3.643306 5.791369 7.304410 2.165159 3.282278 1.109102 2.736878 4.062640 3.146119 3.725690 4.896934 4.291120 5.125996 5.501449 5.885906 3.088807 2.455275 4.086100 3.987799 1.799314 0.000000 5.916444 6.424053 7.596455 8.128220 2.776162 2.126435 5.073028 6.744912 7.196745 3.341897 2.178576 2.777989 1.108448 4.104294 3.119550 4.448820 4.451484 3.475050 5.645259 4.861764 5.812370 4.043384 4.142991 2.456851 3.094428 3.778742 2.583557 0.000000 6.535008 6.200054 6.544059 7.298088 3.422938 2.131829 4.967530 6.264491 6.269300 3.867717 2.157167 3.417937 1.099372 4.625619 2.623681 4.061834 5.171490 2.525992 5.038719 3.856590 4.951883 4.102064 4.908900 2.479202 2.442036 4.242396 3.755019 1.795625 0.000000 2.735714 7.887382 10.577597 10.639733 2.167137 4.662161 6.588933 8.683443 9.961323 2.953922 2.675841 4.348477 4.170206 1.121610 5.856460 6.650709 2.191187 6.691074 7.987075 7.971799 8.574831 2.879630 3.303615 2.863548 2.574504 5.082619 4.811109 4.670625 4.779569 0.000000 2.685058 7.754348 11.151184 10.988652 2.111096 4.827150 6.446732 8.754955 10.409909 2.556556 3.395965 3.994357 4.598036 1.104931 6.126506 6.763947 2.151676 7.183510 8.198735 8.497779 8.978555 2.915305 2.286738 3.740298 3.705866 4.638006 4.188135 4.821056 5.489574 1.787585 0.000000 2.052176 9.189759 11.752599 11.971433 2.773445 5.438898 7.780770 10.014965 11.201933 3.968135 3.644640 4.905739 4.656066 2.177542 6.812121 7.795752 1.100647 7.581599 9.225241 8.992189 9.756610 4.710129 3.924691 3.351237 4.426998 5.839620 4.637522 4.393265 5.462757 3.101431 2.469883 0.000000 2.133561 9.313459 11.175255 11.637564 2.794879 5.259278 7.904144 9.953481 10.761637 4.244744 2.936496 5.181956 4.169295 2.206422 6.539864 7.685922 1.110763 7.070710 9.025518 8.456193 9.360845 4.720503 4.613755 2.235529 3.522659 6.197361 5.171126 4.135776 4.679631 2.585983 3.092546 1.793704 0.000000 8.421590 5.621561 4.754698 5.751169 5.073083 2.730382 4.680930 5.278554 4.614804 5.121945 3.977740 4.185557 2.628642 6.396661 2.183984 3.436469 7.034472 1.091195 3.927122 2.142870 3.429170 5.275677 6.121716 4.395412 4.104404 4.667217 4.500628 3.026636 1.918160 6.553591 7.153307 7.233294 6.577463 0.000000 10.767860 5.595686 2.379946 3.927012 7.310806 4.640110 5.240133 4.654759 2.641432 7.068453 6.268183 5.983259 4.988071 8.634011 3.475189 3.898324 9.410265 2.176833 3.407801 1.094296 2.136116 7.020751 8.024973 6.762920 6.165348 6.087158 6.391885 5.416782 4.300432 8.683086 9.316906 9.638836 8.978150 2.453895 0.000000 0.990834 10.349384 12.843315 13.071768 4.083805 6.865126 9.018283 11.162708 12.320368 5.168845 4.590045 6.514917 6.066747 2.703744 8.138108 9.057793 2.026061 8.847951 10.417287 10.185338 10.925992 5.328915 5.237592 4.201400 4.739543 7.338697 6.685488 6.256511 6.610578 2.530565 3.022726 2.886339 2.408335 8.511920 10.793685 0.000000 0.8700714 0.1174284 0.1057711 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= 227 227 227 227 227 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 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= 12246 NPrTT= 63321 LenC2= 10149 LenP2D= 32639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 224 224 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1038.98739139962 -1039.02454741041 -0.037156010797 -1039.17230118365 -0.147753773232 -1036.77011434527 2.402186838375 -1039.32812960205 -2.558015256776 -1039.30200117573 0.026128426315 -1039.30781918016 -0.005818004427 -1039.39534257370 -0.087523393541 -1039.40105304264 -0.005710468938 -1039.40342725265 -0.002374210016 -1039.40349973178 -0.000072479126 -1039.40357519131 -0.000075459526 -1039.40358621579 -0.000011024485 -1039.40366662493 -0.000080409141 -1039.40366498271 0.000001642216 -1039.40366705666 -0.000002073947 -1039.40366694428 0.000000112383 -1039.40366716121 -0.000000216930 -1039.40366718057 -0.000000019359 -1039.40366718481 -0.000000004242 -1039.40366718504 -0.000000000227 -1039.40366718508 -0.000000000045 -1039.40366718510 -0.000000000019 -1039.40366719 23 1.036193299632e+03 -5.739849319967e+03 2.008120339956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35368135e+00 -1.50733135e+00 -7.44117680e-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 8 8 8 7 7 7 7 7 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 -0.034666379 0.011514465 0.003274783 -0.001225373 0.024813107 0.003998949 0.008588148 -0.053950286 -0.006858732 0.020559718 0.043028312 0.006795587 -0.000599080 0.003607951 0.002590081 0.020111036 -0.003584325 -0.003923856 -0.041819606 0.013829848 -0.000092630 0.046136955 0.005359341 0.003185556 0.000443449 -0.000317035 -0.000225831 0.006613768 0.003513855 0.005029713 0.012557755 0.001708241 0.011449024 -0.006800574 0.007302600 0.002422239 -0.007888235 -0.006599429 -0.006987398 0.002566946 0.007812574 0.012800139 -0.006277662 -0.021458756 -0.005781292 0.013078754 0.002132054 -0.006034517 0.004155785 -0.001305167 0.003137119 -0.002547240 -0.001049619 0.005264593 -0.008808849 0.004735687 -0.001029079 0.002732772 -0.005215517 0.001451737 -0.034244053 -0.010930605 -0.002364067 0.000917425 -0.007975150 -0.011738684 -0.002949068 0.004622584 0.000475424 -0.007019193 0.000398064 0.003263852 0.000902258 -0.009472900 -0.010623082 0.005684330 -0.000026749 -0.000674900 -0.000187789 0.007158927 0.003691731 -0.002366326 0.005314041 0.006963805 0.004975027 -0.003073494 -0.001269628 -0.001434255 -0.011712883 -0.011957218 -0.001009190 0.005412708 0.000888821 -0.000578841 0.003831274 0.001767029 0.013044099 -0.007209951 0.005398496 -0.002675741 -0.001407299 -0.001028598 0.005512856 -0.001286619 -0.000873037 -0.005483626 -0.009519850 -0.012386127 0.053950286 0.012402245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.43879021601 -1039.43883217028 -0.000041954268 -1039.43882889642 0.000003273858 -1039.43883263305 -0.000003736626 -1039.43883308937 -0.000000456315 -1039.43883318539 -0.000000096024 -1039.43883322456 -0.000000039174 -1039.43883322624 -0.000000001675 -1039.43883322647 -0.000000000229 -1039.43883322656 -0.000000000089 -1039.43883322656 -0.000000000009 -1039.43883323 11 1.034878481397e+03 -5.698699079398e+03 1.988506633374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.898303 -18.784615 -18.782142 -18.776462 -14.198917 -14.098676 -14.089015 -14.083541 -14.025633 -10.016226 -9.997865 -9.991849 -9.980567 -9.975337 -9.960988 -9.960974 -9.960901 -9.955789 -9.954099 -9.947079 -9.946710 -1.094721 -1.092177 -0.942918 -0.936527 -0.929973 -0.875789 -0.858159 -0.846508 -0.784800 -0.755955 -0.739064 -0.712916 -0.677254 -0.642898 -0.633128 -0.630323 -0.599605 -0.583439 -0.564926 -0.530944 -0.511370 -0.508280 -0.492060 -0.476163 -0.474388 -0.463510 -0.456578 -0.453401 -0.448936 -0.445308 -0.440745 -0.433687 -0.423842 -0.409914 -0.402020 -0.391552 -0.377187 -0.374341 -0.368790 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N 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 -0.419604 -0.093891 -0.218038 -0.177277 -0.055670 -0.159350 -0.034206 0.015002 0.020218 -0.398454 -0.365332 -0.393819 -0.429190 -0.381906 0.474488 -0.078525 -0.359106 -0.359508 -0.116480 -0.385077 0.364747 0.195412 0.235342 0.221440 0.195148 0.232383 0.255327 0.248374 0.227811 0.170469 0.254630 0.246103 0.197178 0.249798 0.287399 0.334165 0.00000 -14.09868 -14.08901 -14.08354 -14.02563 -10.01623 -9.99786 -9.99185 -9.98057 -9.97534 -9.96099 -9.96097 -9.96090 -9.95579 -9.95410 -9.94708 -9.94671 -1.09472 -1.09218 -0.94292 -0.93653 -0.92997 -0.87579 -0.85816 -0.84651 -0.78480 -0.75596 -0.73906 -0.71292 -0.67725 -0.64290 -0.63313 -0.63032 -0.59960 -0.58344 -0.56493 -0.53094 -0.51137 -0.50828 -0.49206 -0.47616 -0.47439 -0.46351 -0.45658 -0.45340 -0.44894 -0.44531 -0.44075 -0.43369 -0.42384 -0.40991 -0.40202 -0.39155 -0.37719 -0.37434 -0.36879 -0.36270 -0.35619 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0.29815 0.51527 0.25014 0.50446 0.20512 0.49024 0.17487 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 O O O N N N N N 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 -0.432485 -0.125571 -0.235326 -0.192913 -0.082285 -0.148626 -0.083163 0.006427 0.014860 -0.370799 -0.354627 -0.417097 -0.391286 -0.348104 0.468965 -0.067175 -0.321423 -0.373305 -0.051268 -0.420852 0.389642 0.203925 0.230258 0.217590 0.197895 0.298377 0.233701 0.241945 0.220525 0.177233 0.232570 0.237855 0.184630 0.234595 0.290419 0.334891 0.00000 -3.76872539e+00 -1.19876317e+00 6.00725362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5791 -3.0470 1.5269 10.1674 -184.1946 -123.6289 -121.3171 8.9276 16.7821 3.2663 -41.1477 19.4180 21.7298 8.9276 16.7821 3.2663 -28.9075 -0.7521 62.2491 -35.8748 -11.9980 -4.8555 -1.5396 -3.8461 36.7620 0.6552 -14013.7479 -1313.6345 -435.6098 599.3838 889.2899 46.1860 185.4314 205.5023 188.5879 -1983.0561 -1692.8806 -292.8667 192.0000 101.3609 9.6530 0 -1039.4388332 4.313E-9 8.183E-5 -30.5923285,14.4367776,16.155551,6.6374159,12.4770558,2.4283925 C01 [X(C12H15N5O4)] -3.7687254 -1.1987632 0.6007254 @ 0.000016830 0.000056344 -0.000041375 -0.000423711 0.000033765 0.000006747 0.000027765 -0.000061716 0.000069041 0.000052629 0.000066447 -0.000033370 0.000058545 0.000046643 -0.000008958 -0.000044063 -0.000031376 -0.000070992 0.000236677 -0.000033236 -0.000013266 0.000224417 -0.000248114 0.000147995 -0.000206823 0.000023141 -0.000052557 -0.000071674 -0.000063015 0.000039611 -0.000007225 -0.000029504 0.000008476 0.000039618 0.000042480 -0.000003198 0.000013250 0.000011648 0.000029654 0.000023298 -0.000005528 0.000006102 0.000035605 -0.000033433 0.000111353 -0.000139027 0.000170930 -0.000032104 -0.000050372 -0.000030151 0.000033813 -0.000045449 0.000024995 -0.000019363 0.000034743 0.000200241 -0.000190995 0.000094155 0.000063189 -0.000058215 0.000185540 -0.000174196 0.000057940 0.000003911 0.000009463 -0.000028998 -0.000001722 0.000018423 -0.000013127 -0.000025954 0.000015737 0.000005957 0.000008292 -0.000007132 -0.000009657 0.000025326 -0.000013447 -0.000022236 -0.000029638 -0.000004335 -0.000005860 -0.000003373 -0.000003000 0.000022970 -0.000031074 0.000018280 -0.000013691 0.000013819 -0.000010029 0.000012237 -0.000032116 0.000009379 -0.000012350 0.000024800 0.000005870 0.000001023 0.000021951 -0.000021095 -0.000003970 0.000035562 0.000002674 0.000023760 -0.000040028 -0.000009207 0.000031456 -0.000024482 -0.000041133 0.000026148 278.1594999999998 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000099497 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9119.inp" -scrdir="/scratch/" chk=000099497-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099497 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000413 0.000095 0.060455 0.018480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.236367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.8750982475 240 564 240 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 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 0 278.1594999999998 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.216045 0.000000 12.845913 5.739120 0.000000 13.045984 4.243004 2.291880 0.000000 3.801529 6.589285 9.262674 9.330353 0.000000 6.667234 4.406651 6.460665 6.536206 2.903364 0.000000 8.854087 1.429497 5.976337 4.975282 5.181369 3.045627 0.000000 11.071553 1.455061 4.395106 2.788113 7.356263 4.816357 2.393252 0.000000 12.298174 4.475025 1.300617 1.294410 8.620317 5.788667 4.838675 3.103385 0.000000 4.918517 5.322045 8.753210 8.484580 1.481872 2.497088 3.955070 6.251617 7.941651 0.000000 4.507696 6.605007 8.348136 8.711554 1.478288 2.488353 5.225974 7.099564 7.862263 2.420751 0.000000 6.197753 4.345122 7.605914 7.328102 2.478194 1.488899 2.926453 5.160240 6.776288 1.539032 2.880859 0.000000 5.881547 5.869233 7.120976 7.588950 2.490474 1.483373 4.522224 6.174022 6.675768 2.897862 1.543530 2.467402 0.000000 2.485295 7.740703 10.582077 10.626013 1.482038 4.333245 6.380426 8.590663 9.941960 2.480521 2.479171 3.822657 3.833228 0.000000 7.999273 3.649434 5.115596 5.177041 4.254433 1.380445 2.537605 3.709015 4.409007 3.699072 3.673969 2.544440 2.507884 5.645974 0.000000 8.926319 2.209200 4.864696 4.295852 5.156053 2.494977 1.358899 2.324289 3.857506 4.223505 4.836462 3.045124 3.862773 6.475819 1.463810 0.000000 1.469118 9.077883 11.516545 11.767816 2.512205 5.309104 7.679174 9.863831 10.986163 3.804692 3.192152 4.924057 4.470930 1.543558 6.654105 7.652947 0.000000 8.758313 4.572572 4.177085 4.832024 5.182432 2.465082 3.734866 4.188006 3.792534 4.915021 4.269735 3.841903 2.951579 6.549006 1.424083 2.427207 7.385916 0.000000 10.330324 2.213943 3.685490 2.832097 6.577307 3.837339 2.308837 1.366294 2.530689 5.671959 6.124166 4.507214 5.070906 7.885234 2.568317 1.466559 9.056280 2.838776 0.000000 10.134107 4.562242 2.762863 3.630735 6.545934 3.765678 4.147289 3.744168 2.472184 6.154820 5.635434 5.030769 4.362872 7.894351 2.495596 2.804124 8.779654 1.414682 2.425079 0.000000 10.874533 3.633358 2.362098 2.357750 7.175277 4.335701 3.644522 2.540173 1.454446 6.509526 6.457398 5.339740 5.270283 8.512423 2.955725 2.503541 9.554918 2.475461 1.432423 1.401869 0.000000 5.275236 5.047372 8.566113 8.205592 2.167006 2.804204 3.786355 5.968846 7.723151 1.118620 2.727494 2.179488 3.331483 2.832472 3.762614 4.110819 4.321678 4.965563 5.469157 6.091653 6.341045 0.000000 4.873232 5.673438 9.620851 9.181987 2.116858 3.434940 4.390715 6.772006 8.737544 1.104479 3.377728 2.157585 3.887001 2.676594 4.585119 4.916360 3.933819 5.871488 6.358588 7.074819 7.322187 1.797958 0.000000 4.134071 7.666764 8.965029 9.538159 2.122888 3.424886 6.290280 8.092838 8.604954 3.384325 1.104302 3.875135 2.157132 2.683183 4.547504 5.814024 2.844782 4.910880 7.046362 6.270767 7.235572 3.741776 4.218425 0.000000 4.874718 6.440466 8.124949 8.446265 2.159202 2.788581 5.151084 6.887787 7.631784 2.715873 1.120612 3.308071 2.178682 2.828467 3.729732 4.761507 3.764365 4.286690 5.953452 5.532597 6.278902 2.542212 3.729456 1.796915 0.000000 7.046051 3.409117 7.405508 6.808331 3.429129 2.132185 2.051256 4.402134 6.434981 2.175151 3.868212 1.098468 3.415643 4.640280 2.669384 2.590746 5.857725 4.080715 3.997925 5.048492 5.061292 2.478250 2.503320 4.909799 4.104460 0.000000 6.217236 4.999725 8.084032 7.884441 2.728424 2.111312 3.643305 5.791369 7.304410 2.165159 3.282278 1.109102 2.736878 4.062640 3.146119 3.725690 4.896934 4.291120 5.125996 5.501449 5.885906 3.088807 2.455275 4.086100 3.987798 1.799314 0.000000 5.916445 6.424053 7.596455 8.128220 2.776162 2.126435 5.073028 6.744913 7.196745 3.341897 2.178577 2.777988 1.108448 4.104295 3.119550 4.448821 4.451484 3.475050 5.645259 4.861764 5.812370 4.043384 4.142992 2.456851 3.094428 3.778743 2.583557 0.000000 6.535008 6.200054 6.544059 7.298088 3.422937 2.131830 4.967530 6.264491 6.269301 3.867717 2.157166 3.417937 1.099372 4.625619 2.623681 4.061835 5.171490 2.525992 5.038719 3.856591 4.951883 4.102064 4.908900 2.479202 2.442036 4.242396 3.755018 1.795625 0.000000 2.735714 7.887382 10.577598 10.639733 2.167138 4.662162 6.588934 8.683444 9.961324 2.953923 2.675842 4.348478 4.170206 1.121609 5.856461 6.650709 2.191187 6.691074 7.987075 7.971799 8.574831 2.879630 3.303615 2.863547 2.574504 5.082619 4.811110 4.670625 4.779569 0.000000 2.685059 7.754349 11.151185 10.988652 2.111096 4.827150 6.446732 8.754956 10.409909 2.556556 3.395965 3.994358 4.598037 1.104931 6.126507 6.763947 2.151676 7.183510 8.198736 8.497780 8.978555 2.915305 2.286739 3.740298 3.705866 4.638006 4.188135 4.821057 5.489574 1.787584 0.000000 2.052176 9.189759 11.752600 11.971433 2.773445 5.438899 7.780770 10.014966 11.201933 3.968135 3.644640 4.905739 4.656066 2.177542 6.812121 7.795752 1.100646 7.581599 9.225242 8.992189 9.756610 4.710129 3.924692 3.351237 4.426998 5.839621 4.637523 4.393266 5.462757 3.101431 2.469884 0.000000 2.133562 9.313459 11.175255 11.637563 2.794879 5.259278 7.904143 9.953481 10.761637 4.244744 2.936495 5.181956 4.169294 2.206423 6.539863 7.685921 1.110763 7.070710 9.025518 8.456193 9.360844 4.720502 4.613755 2.235528 3.522659 6.197361 5.171125 4.135776 4.679630 2.585983 3.092546 1.793704 0.000000 8.421590 5.621561 4.754699 5.751169 5.073082 2.730382 4.680929 5.278555 4.614804 5.121945 3.977740 4.185557 2.628642 6.396660 2.183984 3.436469 7.034472 1.091196 3.927122 2.142871 3.429170 5.275677 6.121716 4.395411 4.104404 4.667218 4.500628 3.026635 1.918160 6.553591 7.153307 7.233294 6.577462 0.000000 10.767860 5.595687 2.379946 3.927012 7.310806 4.640111 5.240133 4.654758 2.641432 7.068453 6.268184 5.983259 4.988071 8.634011 3.475189 3.898325 9.410265 2.176834 3.407800 1.094296 2.136116 7.020751 8.024973 6.762921 6.165348 6.087159 6.391885 5.416783 4.300433 8.683087 9.316907 9.638836 8.978150 2.453896 0.000000 0.990833 10.349384 12.843315 13.071768 4.083805 6.865126 9.018283 11.162709 12.320369 5.168845 4.590045 6.514917 6.066747 2.703744 8.138108 9.057793 2.026061 8.847951 10.417287 10.185338 10.925992 5.328915 5.237593 4.201400 4.739543 7.338697 6.685488 6.256512 6.610578 2.530565 3.022726 2.886338 2.408335 8.511920 10.793686 0.000000 C12H15N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:18,20,10,11,12,13,14,17,15,21,16,19,7,8,5,6,9,1,3,4,2/E:(3,4)(5,6)(19,20)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.2,14.2,19.1,20.1/rA:36OOO1O1NNN2N2NCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s6s10;s6s11;s5;s6;s7s15;s1s14;s15;s8s16;s18;s9s19s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8700713 0.1174284 0.1057711 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= 12246 NPrTT= 63321 LenC2= 10149 LenP2D= 32639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.02741433516 -1039.03753961318 -0.010125278024 -1039.10220630820 -0.064666695022 -1036.86622452738 2.235981780825 -1037.05223605486 -0.186011527486 -1039.39823579050 -2.345999735635 -1039.40447763068 -0.006241840181 -1039.43060184426 -0.026124213585 -1039.43672288645 -0.006121042187 -1039.43823942020 -0.001516533751 -1039.43867722718 -0.000437806980 -1039.43871673270 -0.000039505518 -1039.43873105470 -0.000014322002 -1039.43887458098 -0.000143526277 -1039.43887319047 0.000001390511 -1039.43887510979 -0.000001919327 -1039.43887488501 0.000000224787 -1039.43887529126 -0.000000406252 -1039.43887545893 -0.000000167673 -1039.43887546239 -0.000000003458 -1039.43887546328 -0.000000000893 -1039.43887546337 -0.000000000088 -1039.43887546341 -0.000000000037 -1039.43887546 23 1.034878325663e+03 -5.698699081900e+03 1.988506782526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 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= 1.26D-14 1.00D-09 XBig12= 2.04D+03 3.67D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.39D+03 1.00D+01. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.74D+00 1.55D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.30D-03 8.59D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.17D-06 1.05D-04. 19 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.51D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.74D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.695 -9.925 186.483 -17.706 -2.352 104.101 801.276 -12.736 474.271 -87.485 -13.375 182.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.500S 2017-06-28T07:01:32.000+02:00 -18.89830 -18.78461 -18.78214 -18.77646 -14.19891 -14.09868 -14.08901 -14.08353 -14.02563 -10.01622 -9.99787 -9.99185 -9.98056 -9.97535 -9.96099 -9.96098 -9.96091 -9.95578 -9.95411 -9.94708 -9.94671 -1.09472 -1.09217 -0.94292 -0.93652 -0.92997 -0.87579 -0.85816 -0.84651 -0.78480 -0.75595 -0.73907 -0.71292 -0.67725 -0.64290 -0.63313 -0.63032 -0.59960 -0.58344 -0.56493 -0.53094 -0.51137 -0.50828 -0.49206 -0.47616 -0.47439 -0.46351 -0.45658 -0.45340 -0.44894 -0.44531 -0.44075 -0.43369 -0.42384 -0.40991 -0.40202 -0.39155 -0.37719 -0.37434 -0.36879 -0.36270 -0.35619 -0.35264 -0.34564 -0.33287 -0.32751 -0.31783 -0.29258 -0.29108 -0.28495 -0.27868 -0.25070 -0.24267 -0.23859 -0.22193 -0.21329 -0.20027 -0.14685 -0.11450 -0.05730 -0.03654 -0.01712 0.01279 0.01777 0.03964 0.04813 0.05632 0.06055 0.06794 0.07698 0.07868 0.08640 0.09475 0.10399 0.10855 0.11537 0.11913 0.12751 0.13187 0.13928 0.14204 0.14388 0.14701 0.15610 0.16367 0.16693 0.17351 0.17590 0.18454 0.18616 0.19041 0.20190 0.20775 0.21979 0.22098 0.23585 0.24005 0.24485 0.25381 0.26254 0.27304 0.28044 0.28737 0.30146 0.30590 0.31225 0.31561 0.32116 0.32235 0.32696 0.34223 0.34531 0.34704 0.35053 0.35363 0.36442 0.37365 0.38535 0.39158 0.39317 0.40772 0.41444 0.42465 0.42736 0.42852 0.43879 0.45366 0.46648 0.47349 0.48754 0.49779 0.50235 0.50738 0.53306 0.54595 0.55364 0.57275 0.57383 0.58016 0.59031 0.60625 0.61512 0.64181 0.64818 0.65914 0.66380 0.67646 0.68113 0.70473 0.71062 0.73082 0.74130 0.75517 0.76891 0.79987 0.80817 0.82906 0.84261 0.85169 0.86070 0.87507 0.89251 0.90421 0.91201 0.91926 0.93988 0.94747 0.96122 0.97359 0.98111 0.99653 1.01880 1.02837 1.04353 1.05300 1.06218 1.06973 1.08514 1.09601 1.10835 1.12741 1.17743 1.18010 1.20606 1.21177 1.23667 1.29408 1.32307 1.36420 1.37632 1.39089 1.43969 1.49470 1.49871 1.51745 1.57873 1.62413 1.66554 1.76780 22.22022 22.45037 22.50184 22.53863 22.55095 22.55397 22.57789 22.60608 22.61982 22.63801 22.66459 22.73073 31.35791 31.43550 31.47627 31.49524 31.50650 41.41437 41.46040 41.46652 41.57432 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 O O O N N N N N 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 -0.432492 -0.125574 -0.235333 -0.192921 -0.082386 -0.148743 -0.083167 0.006379 0.014858 -0.370868 -0.354649 -0.417028 -0.391362 -0.347986 0.469167 -0.067355 -0.321424 -0.373275 -0.051109 -0.420853 0.389600 0.203952 0.230270 0.217631 0.197938 0.298404 0.233722 0.241970 0.220526 0.177196 0.232557 0.237838 0.184630 0.234572 0.290425 0.334891 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 O O O O N N N N N C C C C C C C C C C C C -0.097601 -0.125574 -0.235333 -0.192921 -0.082386 -0.148743 -0.083167 0.006379 0.014858 0.063355 0.060920 0.115098 0.071134 0.061767 0.469167 -0.067355 0.101044 -0.138703 -0.051109 -0.130428 0.389600 0.00000 -3.78347736e+00 -1.29881277e+00 1.40393609e-02 3.44694571e+02 -9.92450669e+00 1.86482618e+02 -1.77058024e+01 -2.35183422e+00 1.04101041e+02 -7.4029 -0.0009 -0.0008 -0.0006 3.1942 8.8954 17.8271 39.4970 48.1349 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 16.4357 39.1750 48.0425 53.8400 66.6924 73.3950 96.0328 133.9443 162.6950 182.1774 208.8316 225.2696 235.7926 244.5735 286.2551 308.0937 325.0828 339.4329 348.4234 371.0560 404.9386 420.2341 432.7038 468.9565 509.6720 513.9620 568.1870 571.2781 588.5351 614.5774 629.3457 660.3449 678.2146 710.4929 714.5187 741.1818 777.2225 798.8379 812.8735 836.3709 850.4648 866.7333 930.0829 943.9149 965.5950 976.7018 989.0642 997.7142 1032.0407 1042.1799 1045.8750 1066.2496 1085.1876 1106.8730 1130.5486 1146.7782 1158.8781 1162.8030 1200.3626 1211.8435 1223.2406 1257.0625 1265.0389 1282.2891 1293.3742 1295.7983 1309.1849 1311.2553 1324.0315 1339.7150 1349.1286 1352.8954 1354.7414 1370.7671 1384.3927 1399.5150 1425.5474 1446.6240 1451.4032 1456.3433 1461.3124 1465.3402 1471.5179 1481.1952 1513.5961 1564.7923 1585.1872 2843.3915 2855.3794 2876.7296 2958.7956 2976.3790 2985.7708 3045.2967 3050.3060 3052.1936 3100.3427 3102.3597 3106.0749 3166.4957 3189.2172 3559.1666 6.4275 3.6139 3.5507 7.5319 4.2261 3.8558 4.1763 5.0257 10.3292 4.9340 7.1786 4.1291 2.8825 3.5113 2.7901 1.5171 2.6866 4.0605 3.2670 4.0549 2.9412 4.1728 7.7278 2.6812 6.7645 5.5036 6.8469 6.6096 4.3833 5.4320 3.1157 4.7948 8.6046 9.2553 8.8001 8.6286 3.6588 1.1741 1.5117 1.6550 10.4123 4.7399 11.3898 2.6021 3.3845 1.3347 8.0819 2.7844 2.6736 1.6880 2.1194 2.3356 2.2289 2.4025 2.2942 2.5020 1.9046 3.3217 1.1388 2.2330 2.9357 1.7598 1.2652 2.6123 2.3578 1.1619 1.4627 1.7267 2.6216 1.3369 2.1150 1.7624 1.5985 1.3713 1.4257 1.4153 2.8692 6.7471 1.0877 1.0811 1.1244 1.1099 1.0975 1.0887 4.8885 7.3475 7.2345 1.0712 1.0709 1.0702 1.0701 1.0672 1.0672 1.0882 1.0875 1.0901 1.0969 1.0958 1.0945 1.0890 1.0928 1.0663 0.0010 0.0033 0.0048 0.0129 0.0111 0.0122 0.0227 0.0531 0.1611 0.0965 0.1845 0.1235 0.0944 0.1237 0.1347 0.0848 0.1673 0.2756 0.2337 0.3289 0.2842 0.4342 0.8525 0.3474 1.0353 0.8566 1.3023 1.2709 0.8945 1.2088 0.7271 1.2319 2.3319 2.7527 2.6471 2.7928 1.3022 0.4414 0.5885 0.6821 4.4372 2.0979 5.8051 1.3660 1.8592 0.7502 4.6582 1.6330 1.6778 1.0802 1.3659 1.5645 1.5465 1.7342 1.7277 1.9387 1.5071 2.6462 0.9667 1.9321 2.5881 1.6384 1.1929 2.5307 2.3239 1.1494 1.4771 1.7492 2.7078 1.4137 2.2681 1.9006 1.7285 1.5181 1.6099 1.6332 3.4354 8.3191 1.3500 1.3509 1.4147 1.4042 1.4002 1.4073 6.5985 10.6000 10.7108 5.1025 5.1442 5.2180 5.5193 5.5701 5.6055 5.9458 5.9616 5.9833 6.2119 6.2136 6.2212 6.4334 6.5487 7.9582 3.0469 0.4835 4.1997 0.2389 3.0324 1.0277 6.8778 0.5788 0.8743 1.6266 0.8780 1.8101 3.2753 0.5492 15.1942 81.7702 78.3572 5.6139 12.1437 6.9923 2.4097 7.7097 1.7348 0.7616 2.3311 1.4540 2.2805 8.6426 9.9782 2.1790 12.2572 2.1831 14.9837 7.5272 7.1598 5.2265 2.9292 4.8334 44.3151 0.4584 14.5032 19.7256 22.3999 3.0903 122.2078 5.0662 1.2767 126.7455 26.6737 12.9850 3.9346 13.3072 11.1994 0.7085 23.5392 64.7086 12.0104 113.9384 6.1762 167.8777 614.1528 50.1676 7.4684 18.5436 25.5155 9.8280 5.6656 103.2570 1.8756 51.8458 55.3459 30.4933 16.3869 2.5555 3.5990 0.7245 20.0316 56.1611 26.0593 0.5591 31.1556 7.7716 4.7602 9.2743 15.2649 479.3494 225.5457 66.7188 83.1591 98.9150 61.4843 41.9184 50.4173 1.4852 49.6238 38.3282 11.2510 23.2958 13.4175 2.6320 10.5230 11.7760 8 8 8 8 7 7 7 7 7 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 -0.09 -0.03 0.30 0.05 0.01 0.02 0.03 -0.01 0.12 0.06 -0.01 0.19 -0.03 0.00 -0.05 -0.01 0.01 -0.21 0.03 0.01 -0.07 0.05 0.00 0.07 0.04 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