Gaussian 09 GINC-KIMIK2022 CBGUSER 000148853 EM64L-G09RevD.01 22-Jul-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 228.1586999999999 0 1 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29454.inp" -scrdir="/scratch/" chk=000148853.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 000148853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 4 8 18 38 18 5 9 10 6 19 20 7 21 22 8 11 13 23 24 25 26 27 28 12 29 14 15 15 30 16 31 32 33 17 34 35 18 36 37 1.4402 1.37 1.3583 0.981 1.2233 1.5372 1.5359 1.5361 1.5222 1.0964 1.0992 1.4999 1.096 1.0964 1.3998 1.4016 1.398 1.0962 1.0962 1.0951 1.0964 1.0947 1.095 1.3951 1.0879 1.4914 1.3928 1.3941 1.087 1.5417 1.0982 1.0982 1.0868 1.5317 1.0979 1.0979 1.5129 1.0955 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 18 1 1 1 5 5 9 4 4 4 6 6 19 5 5 5 7 7 21 6 6 8 1 1 7 4 4 4 23 23 24 4 4 4 26 26 27 7 7 12 11 11 14 8 8 15 12 12 12 16 16 31 12 12 13 14 14 14 17 17 34 16 16 16 18 18 36 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 38 5 9 10 9 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 11 11 7 13 13 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 14 15 15 15 30 30 16 31 32 31 32 32 13 33 33 17 34 35 34 35 35 18 36 37 36 37 37 3 17 17 117.1691 111.8807 111.7665 105.8448 108.9081 108.8045 112.7256 108.5139 111.421 111.2902 109.0257 109.9206 108.0159 107.0078 110.1654 110.4859 109.0647 109.1021 110.3636 107.6243 121.0136 119.7894 119.1801 123.9707 115.8415 120.1807 110.823 110.93 111.6882 106.2383 108.4871 108.4791 110.6148 112.0255 111.4145 105.836 108.3778 108.3467 120.4984 119.5499 119.9517 119.9775 119.9883 120.0342 120.1752 120.3844 119.4391 115.0196 109.1766 109.2731 108.9881 108.9638 104.939 119.959 120.74 119.3001 113.7661 109.2383 109.2982 109.1276 109.2427 105.8671 113.6938 109.51 109.0984 107.8568 107.8303 108.7355 122.889 111.7409 125.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 8 8 8 4 4 38 38 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 11 11 6 6 8 8 1 1 7 7 7 7 29 29 11 11 11 15 15 15 11 11 14 14 8 8 30 30 12 12 12 31 31 31 32 32 32 14 14 14 34 34 34 35 35 35 16 16 36 36 37 37 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 8 8 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 9 10 7 13 3 17 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 21 22 7 21 22 7 21 22 8 11 8 11 8 11 1 13 1 13 12 29 12 29 15 30 15 30 14 15 14 15 16 31 32 16 31 32 13 33 13 33 12 33 12 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 3 39.2611 157.5631 -85.9419 -11.5388 169.4342 0.7559 178.7459 -57.3715 179.5567 61.7531 -173.8931 63.0351 -54.7685 65.6897 -57.3821 -175.1857 -59.9321 57.8278 178.98 60.3229 178.0828 -60.7651 -176.6933 -58.9334 62.2187 -57.8941 59.9252 -178.5152 177.4649 -64.7158 56.8438 56.8812 174.7004 -63.74 45.5134 -75.108 166.7872 169.3643 48.7429 -69.3619 -74.2111 165.1676 47.0628 -18.8823 162.6233 102.5668 -75.9276 -139.3779 42.1276 0.8447 179.8317 179.3482 -1.6648 179.7492 -0.3544 1.2271 -178.8765 -179.8233 -0.2437 1.1102 -179.3103 179.8063 -0.2248 -0.0897 179.8792 90.0018 -32.8506 -147.1023 -89.967 147.1806 32.9288 -0.349 179.9889 179.6199 -0.0423 -0.0925 179.5745 -179.6761 -0.0091 -178.8541 -56.6534 58.7519 -55.9009 66.2998 -178.2949 58.0849 -179.7144 -64.3091 178.877 -60.4091 58.4917 56.6153 177.3292 -63.77 -58.6984 62.0155 -179.0837 -174.6955 3.2355 63.6666 -118.4024 -53.5982 124.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9333 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00247 0.00296 0.00346 0.00487 0.00703 0.00804 0.00912 0.01506 0.01638 0.01711 0.02088 0.02107 0.02121 0.02141 0.02165 0.02174 0.02237 0.03478 0.03524 0.03635 0.03991 0.04070 0.04119 0.04548 0.04767 0.05022 0.05164 0.05389 0.05490 0.05547 0.05600 0.05615 0.05658 0.05993 0.08137 0.08201 0.08320 0.09237 0.09397 0.09463 0.09626 0.11415 0.12097 0.12858 0.13281 0.14794 0.15003 0.15825 0.15999 0.16000 0.16000 0.16000 0.16017 0.16035 0.16145 0.16237 0.17558 0.19981 0.21629 0.21890 0.22066 0.22565 0.23262 0.23546 0.24475 0.24745 0.25015 0.25218 0.26879 0.27955 0.28405 0.28966 0.29301 0.29509 0.30314 0.31388 0.32763 0.33802 0.33879 0.33900 0.33908 0.33930 0.34043 0.34082 0.34098 0.34109 0.34120 0.34138 0.34168 0.34223 0.34240 0.34321 0.34497 0.34766 0.35097 0.35190 0.35422 0.40609 0.41920 0.44808 0.46147 0.46612 0.47676 0.49103 0.50817 0.51662 0.92804 RFO step: Lambda=-3.33452799D-07. 1 2 3 0.00225520 0.00000300 0.00000000 0.00000383 0.00000325 0.00000325 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D99 D100 D101 D102 D103 2.84899 2.66123 2.65992 1.88200 2.36156 2.92670 2.90010 2.91714 2.91747 2.09002 2.09180 2.87647 2.09560 2.09072 2.68724 2.67449 2.67427 2.08582 2.08572 2.08807 2.08549 2.08503 2.08966 2.67327 2.07720 2.87599 2.68426 2.65917 2.06844 2.93484 2.09506 2.09482 2.07308 2.91044 2.08974 2.08934 2.86397 2.09478 2.09356 2.04661 1.90186 1.89763 1.80957 1.88209 1.94906 1.97039 1.94615 1.95190 1.90511 1.88428 1.92850 1.91518 1.87683 1.93825 1.91769 1.91712 1.92146 1.91699 1.85036 2.09992 2.12283 2.06033 2.15686 2.02245 2.10349 1.93031 1.92409 1.92766 1.88843 1.89796 1.89444 1.91784 1.94845 1.92912 1.88204 1.89349 1.89138 2.13949 2.06495 2.07872 2.11549 2.05660 2.11069 2.09422 2.06873 2.12024 1.96425 1.92031 1.91742 1.89842 1.89915 1.86127 2.11211 2.08787 2.08321 1.95012 1.91296 1.91476 1.91718 1.91649 1.84967 1.97741 1.93684 1.94152 1.87909 1.88239 1.84004 2.12291 1.93496 2.22531 0.73708 2.81292 -1.40487 -0.23394 2.93743 0.00439 -3.13607 -1.04543 3.09834 1.06315 -3.03150 1.11227 -0.92292 1.04231 -1.09710 -3.13229 -1.09818 0.98955 3.08306 0.94194 3.02968 -1.16000 -3.11872 -1.03099 1.06252 -1.06091 1.02637 3.13301 3.12559 -1.07031 1.03633 0.91467 3.00196 -1.17459 0.82873 -1.30134 2.95278 2.95475 0.82468 -1.20439 -1.26180 2.89131 0.86224 -0.30778 2.81790 1.82010 -1.33741 -2.43190 0.69377 0.00239 3.11287 -3.12385 -0.01336 -3.12480 0.00742 0.00122 3.13344 3.12616 -0.01401 0.01337 -3.12680 -3.10044 0.01067 0.05060 -3.12148 1.56479 -0.55534 -2.59937 -1.54538 2.61768 0.57365 -0.01075 3.12843 3.10045 -0.04356 -0.00099 -3.14017 3.13914 -0.00005 3.13486 -1.01899 1.00516 -1.01577 1.11356 3.13771 1.00546 3.13480 -1.12424 3.13973 -1.02713 1.01563 1.01282 3.12915 -1.11128 -1.01474 1.10158 -3.13885 -3.09796 0.04484 1.03672 -2.10366 -0.94108 2.20172 0.00003 0.00001 -0.00008 0.00002 0.00017 -0.00003 0.00004 0.00001 0.00007 0.00003 0.00003 0.00009 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 0.00005 0.00003 0.00005 0.00003 0.00007 0.00007 0.00002 0.00002 -0.00003 0.00003 0.00005 0.00003 0.00004 0.00002 0.00003 0.00013 0.00000 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00005 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 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0.00004 0.00000 -0.00009 -0.00052 -0.00047 -0.00046 -0.00056 -0.00051 -0.00051 -0.00057 -0.00051 -0.00051 -0.00083 -0.00064 -0.00053 -0.00090 -0.00072 -0.00060 -0.00090 -0.00072 -0.00060 -0.00335 -0.00370 -0.00360 -0.00395 -0.00358 -0.00393 0.00074 -0.00010 -0.00005 -0.00001 -0.00006 -0.00038 0.00004 -0.00020 0.00024 0.00009 0.00005 0.00027 0.00006 0.00001 0.00002 0.00007 0.00007 0.00003 0.00001 0.00008 0.00004 0.00014 0.00007 0.00005 0.00002 0.00010 0.00010 0.00003 0.00004 -0.00013 0.00009 0.00013 0.00004 0.00011 0.00004 0.00009 0.00041 -0.00009 0.00006 -0.00038 0.00036 -0.00061 0.00014 0.00012 0.00042 -0.00022 0.00013 -0.00016 0.00018 -0.00001 -0.00009 0.00011 -0.00003 0.00009 0.00010 -0.00024 -0.00009 -0.00005 0.00020 0.00004 -0.00015 0.00011 -0.00014 0.00031 -0.00016 0.00019 -0.00029 0.00008 -0.00003 0.00000 0.00005 0.00013 0.00000 0.00004 0.00002 0.00002 -0.00022 0.00003 -0.00007 0.00004 0.00013 -0.00012 -0.00001 0.00009 0.00004 -0.00013 0.00016 -0.00008 -0.00002 0.00004 0.00001 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-0.00419 -0.00381 -0.00446 -0.00409 -0.00459 -0.00421 2.84974 2.66113 2.65987 1.88200 2.36150 2.92632 2.90014 2.91695 2.91771 2.09011 2.09186 2.87674 2.09566 2.09074 2.68726 2.67456 2.67435 2.08585 2.08574 2.08816 2.08553 2.08517 2.08973 2.67332 2.07721 2.87609 2.68436 2.65920 2.06848 2.93471 2.09515 2.09495 2.07312 2.91056 2.08979 2.08942 2.86438 2.09469 2.09362 2.04623 1.90222 1.89703 1.80971 1.88220 1.94948 1.97018 1.94629 1.95174 1.90529 1.88427 1.92841 1.91529 1.87680 1.93835 1.91779 1.91688 1.92137 1.91694 1.85056 2.09996 2.12267 2.06044 2.15671 2.02276 2.10333 1.93050 1.92381 1.92774 1.88840 1.89797 1.89448 1.91797 1.94845 1.92917 1.88207 1.89352 1.89116 2.13952 2.06487 2.07876 2.11562 2.05648 2.11068 2.09431 2.06877 2.12011 1.96441 1.92023 1.91740 1.89846 1.89916 1.86115 2.11217 2.08789 2.08313 1.95001 1.91306 1.91475 1.91724 1.91654 1.84958 1.97728 1.93702 1.94138 1.87928 1.88221 1.84015 2.12309 1.93473 2.22537 0.73967 2.81579 -1.40173 -0.23611 2.93523 0.00390 -3.13621 -1.04663 3.09723 1.06199 -3.03275 1.11111 -0.92413 1.04071 -1.09861 -3.13386 -1.09926 0.98838 3.08181 0.94044 3.02807 -1.16168 -3.12008 -1.03244 1.06099 -1.06147 1.02592 3.13231 3.12584 -1.06995 1.03644 0.91442 3.00181 -1.17499 0.82827 -1.30182 2.95215 2.95435 0.82427 -1.20495 -1.26223 2.89088 0.86165 -0.30663 2.81913 1.82137 -1.33606 -2.43048 0.69528 0.00261 3.11314 -3.12370 -0.01317 -3.12479 0.00742 0.00131 3.13353 3.12587 -0.01422 0.01305 -3.12705 -3.10068 0.01044 0.05036 -3.12171 1.56662 -0.55362 -2.59744 -1.54355 2.61939 0.57558 -0.01065 3.12869 3.10056 -0.04329 -0.00081 -3.14016 3.13924 -0.00011 3.13442 -1.01935 1.00473 -1.01618 1.11323 3.13732 1.00493 3.13435 -1.12475 3.13877 -1.02781 1.01511 1.01176 3.12836 -1.11190 -1.01576 1.10084 -3.13942 -3.10215 0.04103 1.03226 -2.10775 -0.94567 2.19751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000027 0.009107 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.687304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 4 8 18 38 18 5 9 10 6 19 20 7 21 22 8 11 13 23 24 25 26 27 28 12 29 14 15 15 30 16 31 32 33 17 34 35 18 36 37 1.5076 1.4083 1.4076 0.9959 1.2497 1.5487 1.5347 1.5437 1.5439 1.106 1.1069 1.5222 1.1089 1.1064 1.422 1.4153 1.4152 1.1038 1.1037 1.105 1.1036 1.1034 1.1058 1.4146 1.0992 1.5219 1.4205 1.4072 1.0946 1.5531 1.1087 1.1085 1.097 1.5401 1.1058 1.1056 1.5155 1.1085 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 18 1 1 1 5 5 9 4 4 4 6 6 19 5 5 5 7 7 21 6 6 8 1 1 7 4 4 4 23 23 24 4 4 4 26 26 27 7 7 12 11 11 14 8 8 15 12 12 12 16 16 31 12 12 13 14 14 14 17 17 34 16 16 16 18 18 36 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 38 5 9 10 9 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 11 11 7 13 13 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 14 15 15 15 30 30 16 31 32 31 32 32 13 33 33 17 34 35 34 35 35 18 36 37 36 37 37 3 17 17 117.2619 108.9688 108.7263 103.6806 107.8355 111.6726 112.8952 111.5064 111.8355 109.1546 107.9615 110.4947 109.7316 107.5345 111.0537 109.8757 109.8429 110.0916 109.8356 106.0179 120.3167 121.629 118.0483 123.5787 115.8779 120.5213 110.5987 110.2424 110.4468 108.1992 108.7454 108.5432 109.8844 111.638 110.5306 107.833 108.4892 108.3682 122.5835 118.3127 119.1017 121.2084 117.8346 120.9335 119.9901 118.5292 121.4806 112.543 110.0256 109.8598 108.7712 108.8131 106.6431 121.015 119.6259 119.359 111.7339 109.6044 109.7075 109.8462 109.8066 105.9785 113.2972 110.9726 111.241 107.6639 107.8533 105.4267 121.634 110.8649 127.501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 8 8 8 4 4 38 38 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 11 11 6 6 8 8 1 1 7 7 7 7 29 29 11 11 11 15 15 15 11 11 14 14 8 8 30 30 12 12 12 31 31 31 32 32 32 14 14 14 34 34 34 35 35 35 16 16 36 36 37 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 4 4 8 8 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 5 9 10 7 13 3 17 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 21 22 7 21 22 7 21 22 8 11 8 11 8 11 1 13 1 13 12 29 12 29 15 30 15 30 14 15 14 15 16 31 32 16 31 32 13 33 13 33 12 33 12 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 2 3 2 3 2 42.2316 161.1686 -80.493 -13.404 168.3024 0.2516 -179.6838 -59.8989 177.5218 60.9141 -173.6922 63.7285 -52.8793 59.7198 -62.8595 -179.4672 -62.9213 56.697 176.6462 53.9693 173.5876 -66.4632 -178.6896 -59.0713 60.8779 -60.7857 58.8068 179.5082 179.0834 -61.3242 59.3772 52.407 171.9994 -67.2992 47.4827 -74.5614 169.1817 169.2947 47.2506 -69.0062 -72.296 165.6598 49.403 -17.6343 161.4537 104.2841 -76.628 -139.3376 39.7503 0.1367 178.3543 -178.9834 -0.7657 -179.038 0.4249 0.0698 179.5328 179.1159 -0.8027 0.7663 -179.1523 -177.642 0.6114 2.8991 -178.8475 89.6559 -31.8189 -148.9331 -88.5435 149.9817 32.8675 -0.6159 179.2459 177.6425 -2.4956 -0.0565 -179.9188 179.8596 -0.0026 179.6144 -58.3838 57.5911 -58.1993 63.8026 179.7775 57.6089 179.6108 -64.4143 179.8933 -58.8503 58.1911 58.0305 179.2869 -63.6716 -58.1405 63.1159 -179.8426 -177.5003 2.5691 59.3996 -120.531 -53.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.170073 0.000000 8.722991 2.268472 0.000000 1.440200 10.871458 9.372712 0.000000 2.465598 10.622559 9.329201 1.537223 0.000000 2.941982 9.200245 7.973787 2.527684 1.522164 0.000000 2.445335 8.268155 7.047134 2.823072 2.478039 1.499871 0.000000 1.370031 8.858678 7.519192 2.398559 2.788675 2.524407 1.399814 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-90.0050 -105.4321 -110.1922 -7.7892 -1.7186 -5.2704 11.8714 -3.5557 -8.3158 -7.7892 -1.7186 -5.2704 104.8915 -11.8808 -5.8251 12.5808 42.9566 2.4188 -12.1259 -6.4640 2.0727 -11.3297 -7581.2162 -784.1062 -615.2415 272.6249 256.4113 39.6149 -21.0582 -5.1672 -15.9307 -1553.5287 -1673.8251 -239.6379 -29.2107 -1.8237 -4.0434 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 0 228.1586999999999 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.261456 0.000000 8.779189 2.321236 0.000000 1.507622 11.006736 9.451703 0.000000 2.484105 10.775799 9.428492 1.548745 0.000000 2.972602 9.347489 8.071161 2.561400 1.543857 0.000000 2.494105 8.354527 7.097722 2.904453 2.527628 1.522160 0.000000 1.408264 8.917549 7.549806 2.490214 2.832211 2.554286 1.422027 0.000000 2.392185 12.464450 10.910840 1.534668 2.551341 3.922416 4.313250 3.694933 0.000000 2.466075 10.801627 9.020098 1.543686 2.577173 3.072215 3.437899 3.164187 2.544637 0.000000 3.752787 7.060021 6.015345 4.314303 3.842762 2.565047 1.415279 2.432665 5.718781 4.702778 0.000000 4.252000 6.297097 5.360637 5.176551 4.984477 3.878478 2.482051 2.846457 6.494446 5.552316 1.414634 0.000000 2.392809 8.345454 7.056671 3.760111 4.230735 3.857195 2.463509 1.415163 4.773463 4.304344 2.806425 2.461227 0.000000 5.773079 4.967734 4.454564 6.664305 6.365633 5.121584 3.874515 4.367730 8.005859 6.956655 2.559003 1.521908 3.857052 0.000000 3.694484 7.063897 5.982110 4.927036 5.114969 4.362744 2.840780 2.444094 6.070143 5.363778 2.428033 1.420450 1.407171 2.560546 0.000000 6.498746 3.787392 2.916797 7.307509 7.141270 5.814316 4.650873 5.137825 8.730329 7.278670 3.409513 2.557435 4.627521 1.553052 3.400193 0.000000 8.009651 2.407845 2.482858 8.817763 8.566008 7.187852 6.091013 6.632784 10.241794 8.795049 4.768310 3.920624 6.066706 2.560360 4.755932 1.540141 0.000000 8.932139 1.407569 1.249683 9.670779 9.514290 8.116631 7.094320 7.613636 11.127438 9.427369 5.861025 5.109243 7.068633 3.924838 5.846015 2.552498 1.515549 0.000000 3.442383 11.506269 10.126577 2.178506 1.105990 2.191429 3.481863 3.896972 2.819385 2.840685 4.717586 5.951850 5.306414 7.273433 6.172689 7.973733 9.370587 10.256505 0.000000 2.705944 11.143246 9.960038 2.163621 1.106935 2.182369 2.876917 3.055040 2.714095 3.511295 4.087911 5.127846 4.321648 6.493359 5.197289 7.470786 8.850697 9.927057 1.784995 0.000000 3.547826 9.209350 7.779351 2.931004 2.185724 1.108946 2.169438 3.176733 4.345365 2.865033 2.992312 4.303924 4.426790 5.436391 4.868713 5.848771 7.208356 7.959275 2.453871 3.089332 0.000000 3.899756 9.366070 8.317538 3.509429 2.183373 1.106364 2.164230 3.371714 4.714208 4.126299 2.752308 4.127436 4.554683 5.174059 4.846269 5.983583 7.223227 8.230941 2.589270 2.452722 1.769434 0.000000 2.651749 12.734305 11.332373 2.182984 2.759411 4.172624 4.492517 3.860688 1.103768 3.505985 5.842650 6.569046 4.852421 8.064690 6.121441 8.959809 10.434254 11.436892 3.126072 2.456959 4.821804 4.790755 0.000000 2.592182 12.717492 11.070615 2.178420 3.506949 4.725132 4.871968 3.993810 1.103718 2.787273 6.238257 6.838449 4.840033 8.358034 6.214894 9.001488 10.530753 11.355188 3.843787 3.707101 5.075163 5.613630 1.788147 0.000000 3.381064 13.166682 11.572684 2.181953 2.857704 4.303575 4.998938 4.597108 1.104961 2.805433 6.411843 7.322708 5.770702 8.810765 7.022385 9.484078 10.989331 11.829414 2.679396 3.130882 4.565721 5.014075 1.795306 1.792992 0.000000 2.711286 11.183578 9.300872 2.181688 3.525889 4.076630 4.179940 3.582264 2.732473 1.103596 5.395837 6.038815 4.466794 7.449309 5.620928 7.693651 9.222097 9.785901 3.831930 4.330046 3.905522 5.156232 3.754283 2.517063 3.068364 0.000000 2.721410 9.774050 7.964571 2.203736 2.863790 2.759266 2.938784 2.907099 3.508091 1.103352 4.008345 4.846772 3.967773 6.158333 4.809286 6.338158 7.835466 8.400633 3.247797 3.859704 2.327796 3.826212 4.356514 3.765079 3.846892 1.783566 0.000000 3.439783 11.479732 9.684488 2.191594 2.832680 3.439297 4.179572 4.140557 2.861894 1.105801 5.423948 6.416543 5.357977 7.773195 6.366359 8.056230 9.539897 10.123107 2.648656 3.827502 3.039389 4.361392 3.862906 3.235118 2.677504 1.792968 1.791405 0.000000 4.649438 6.822423 5.942990 4.961540 4.215406 2.754512 2.164933 3.424597 6.388279 5.273966 1.099206 2.173017 3.905549 2.759589 3.426024 3.488187 4.649986 5.716520 4.915819 4.487872 3.011561 2.580075 6.517354 7.015579 6.955869 6.083620 4.528790 5.829718 0.000000 2.570833 9.055430 7.724177 4.058451 4.815152 4.716625 3.443468 2.163423 4.788759 4.606638 3.900749 3.460326 1.094572 4.746482 2.187895 5.448186 6.842023 7.786139 5.871585 4.847368 5.280362 5.477870 4.839478 4.627375 5.849634 4.525469 4.445285 5.698893 4.999789 0.000000 6.265320 5.062789 4.872901 7.001093 6.457662 5.131097 4.108266 4.870522 8.353720 7.365983 2.710717 2.168158 4.597589 1.108659 3.419549 2.179270 2.777925 4.194802 7.286515 6.529718 5.462550 4.948177 8.357740 8.831301 9.087972 7.986838 6.577932 8.084547 2.501928 5.559345 0.000000 6.235017 5.079388 4.858054 7.287223 7.068879 5.949727 4.612971 4.869845 8.528065 7.689210 3.411266 2.165943 4.096201 1.108530 2.710628 2.179721 2.773812 4.193353 8.038671 7.075705 6.373898 6.005709 8.495151 8.814820 9.407886 8.100053 6.961191 8.572861 3.734495 4.818949 1.778187 0.000000 4.559487 6.833541 5.883506 5.887830 6.171221 5.459635 3.937754 3.434457 6.937591 6.294042 3.426583 2.182145 2.167322 2.767955 1.097024 3.474877 4.631939 5.691870 7.240194 6.205837 5.948084 5.922049 6.954846 6.971734 7.933819 6.429495 5.748852 7.330647 4.338378 2.516719 3.750847 2.515498 0.000000 6.360419 4.081616 2.867765 6.964294 6.733780 5.327582 4.367947 5.048527 8.451320 6.783559 3.195670 2.795277 4.818086 2.188000 3.799005 1.105845 2.179761 2.794891 7.461625 7.191932 5.183163 5.500304 8.775408 8.776132 9.106583 7.269156 5.776649 7.457500 3.082573 5.718625 2.534529 3.094834 4.129219 0.000000 6.324589 4.106159 2.841212 7.243524 7.312964 6.110085 4.837624 5.042133 8.616297 7.123153 3.800600 2.790656 4.340222 2.189170 3.176425 1.105631 2.179092 2.795029 8.187660 7.683583 6.124436 6.458620 8.900164 8.752909 9.417354 7.384224 6.198635 7.973156 4.137302 5.001579 3.095304 2.540649 3.056755 1.765914 0.000000 8.361535 2.639871 3.160484 9.309410 9.112833 7.812086 6.599426 6.987586 10.666525 9.396203 5.290548 4.231010 6.236328 2.813871 4.855460 2.196124 1.108510 2.131953 9.987549 9.298780 7.950924 7.852844 10.782324 10.908187 11.484676 9.766006 8.492132 10.212387 5.301960 6.906481 3.127734 2.568832 4.503268 3.106980 2.553998 0.000000 8.392249 2.600295 3.189310 9.098188 8.658821 7.220609 6.266780 6.995441 10.537742 9.147045 4.877045 4.235682 6.580224 2.812544 5.285244 2.199031 1.107866 2.133956 9.405846 8.899693 7.255942 7.088977 10.682764 10.931018 11.235698 9.684996 8.195156 9.821044 4.530154 7.444391 2.572159 3.114979 5.290628 2.561970 3.108239 1.763381 0.000000 10.887339 0.995914 2.389870 11.594833 11.418683 9.989971 9.033467 9.579064 13.063356 11.275620 7.789390 7.066369 9.020847 5.814810 7.788445 4.514935 3.273822 1.970894 12.115849 11.852274 9.765421 10.054658 13.395940 13.281423 13.739519 11.616998 10.222907 11.924107 7.553482 9.701041 5.957424 5.970207 7.554825 4.686516 4.705687 3.547490 3.522450 0.000000 1.1283522 0.1338612 0.1316217 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= 210 211 211 211 211 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9304 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.795631342007 -807.850199963131 -0.054568621124 -808.100960579329 -0.250760616197 -807.105266831470 0.995693747858 -808.123263830503 -1.017996999033 -808.228531309527 -0.105267479024 -808.230896773373 -0.002365463846 -808.231068816001 -0.000172042628 -808.231158048954 -0.000089232953 -808.231163123992 -0.000005075038 -808.231024184220 0.000138939772 -808.231024265111 -0.000000080891 -808.231024429257 -0.000000164147 -808.231024490515 -0.000000061257 -808.231024517804 -0.000000027289 -808.231024518698 -0.000000000894 -808.231024518764 -0.000000000066 -808.231024518769 -0.000000000005 -808.231024519 18 8.052856848236e+02 -4.431361988037e+03 1.544767979142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58101005e-02 4.06535726e-01 -7.49886624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011579537 -0.016781863 0.008242373 0.023491504 -0.009178995 -0.020375954 -0.008669707 0.022420452 0.038109494 -0.033553782 0.021744040 -0.001074784 0.002765553 -0.000809957 -0.004308417 -0.002086763 0.001475763 -0.000927788 0.004964418 0.012230244 -0.008176178 0.012514207 -0.006997273 0.000881380 0.000421224 -0.007749178 0.001581654 0.006451386 0.001437015 0.003041153 -0.005367347 -0.002466104 0.003160942 0.015408845 0.004891705 -0.006077155 0.003292064 -0.010506481 0.007728284 0.016245346 -0.003620507 -0.007916611 -0.006900905 -0.006483387 0.007698382 -0.002233173 0.003087768 0.005991637 -0.004707355 -0.000558356 0.000203877 -0.021077583 -0.014491440 -0.020378879 -0.005457458 0.003329513 0.002275491 -0.003637365 -0.005090431 -0.001785653 0.001084411 0.008275477 0.001493838 0.003420440 0.002653623 -0.005085428 -0.000096101 -0.003218830 -0.005500065 -0.000332849 -0.000428197 0.006155134 -0.002100454 0.005247271 -0.001101956 -0.003307468 -0.003316910 0.003511174 0.006867045 0.002882952 -0.001705002 -0.003592853 0.004575767 -0.001942618 0.001852141 0.003951826 -0.004791894 -0.005583802 -0.001725046 0.003118017 0.002141581 0.003874745 -0.006610847 0.003406115 -0.006822858 0.001229964 0.004406712 -0.004409088 0.001348437 -0.002139224 0.005284560 0.000845241 -0.001120649 -0.000990092 0.005444097 0.004346352 -0.006830226 -0.004317593 0.004244491 -0.001473013 -0.007739495 0.006220537 0.006585510 0.007755750 0.038109494 0.008878178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.244759958465 -808.244796241805 -0.000036283339 -808.244794253547 0.000001988257 -808.244796685615 -0.000002432068 -808.244796722507 -0.000000036892 -808.244796741832 -0.000000019324 -808.244796743560 -0.000000001728 -808.244796743670 -0.000000000110 -808.244796743661 0.000000000009 -808.244796744 9 8.041993931525e+02 -4.399264070248e+03 1.529438834887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809391 -18.773514 -18.767884 -10.038512 -9.965077 -9.949335 -9.918153 -9.905894 -9.903630 -9.901233 -9.901102 -9.898180 -9.897693 -9.895710 -9.895414 -9.892666 -9.886929 -9.885620 -1.015481 -0.949890 -0.935795 -0.773253 -0.743392 -0.734267 -0.705117 -0.676910 -0.652350 -0.629389 -0.623713 -0.577189 -0.572984 -0.544851 -0.531148 -0.518058 -0.477910 -0.453507 -0.443918 -0.441349 -0.429426 -0.417895 -0.408374 -0.402086 -0.395253 -0.382914 -0.380615 -0.373290 -0.360860 -0.356102 -0.353918 -0.345272 -0.336699 -0.333735 -0.330060 -0.328509 -0.321266 -0.314577 -0.314084 -0.299897 -0.291443 -0.289256 -0.282212 -0.275588 -0.261676 -0.251919 -0.233506 -0.211998 -0.177234 -0.051128 -0.030648 -0.015847 0.038720 0.058127 0.079257 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85930 0.94416 0.92528 1.01122 1.13392 1.27367 0.21643 0.33922 0.45040 1.13238 0.85936 0.95489 0.89119 1.00946 1.22467 1.20668 0.23583 0.46444 0.44021 1.13255 0.85916 0.97838 0.85267 1.28431 1.04448 1.04495 0.44522 0.32913 0.25764 1.17456 0.81394 0.75014 0.45800 0.83169 0.75498 0.88974 -0.02546 -0.01129 0.00174 1.17427 0.81420 0.72183 0.64352 0.87567 0.92374 0.86972 0.09964 0.23540 0.10887 1.17423 0.81418 0.71959 0.66870 0.86407 0.89879 0.92009 0.10076 0.16233 0.23890 1.17432 0.81398 0.74780 0.36966 0.91109 0.85935 0.83538 -0.11551 -0.00634 0.04561 1.17442 0.81386 0.76741 0.36762 0.77208 0.91166 0.85786 0.00304 0.06851 0.12462 1.17423 0.81424 0.72608 0.70628 0.86655 0.91800 0.93302 0.14136 0.20688 0.24747 1.17423 0.81428 0.72492 0.70193 0.92832 0.89099 0.89798 0.23482 0.17754 0.18983 1.17436 0.81392 0.74470 0.60735 0.90779 0.86885 0.84496 0.15311 0.23101 0.26275 1.17437 0.81398 0.75161 0.39384 0.89086 0.86343 0.83313 -0.13178 -0.10936 0.00143 1.17433 0.81406 0.74757 0.55101 0.90952 0.87391 0.84760 0.06477 0.18550 0.22286 1.17426 0.81416 0.71963 0.70025 0.86747 0.90997 0.89641 0.09004 0.20729 0.18441 1.17439 0.81404 0.75012 0.55808 0.91080 0.87286 0.82922 0.13531 0.18787 0.17562 1.17430 0.81425 0.72589 0.61451 0.83537 0.91598 0.90406 0.05250 0.18866 0.15180 1.17424 0.81419 0.72698 0.63490 0.87899 0.90931 0.90132 0.08046 0.18535 0.16624 1.17473 0.81392 0.81107 0.24780 0.80672 0.77358 0.82735 0.08069 0.16580 0.12660 0.51291 0.27782 0.51193 0.26284 0.51188 0.26166 0.51222 0.25893 0.50967 0.26155 0.50880 0.25882 0.50929 0.28740 0.50917 0.25847 0.51133 0.24604 0.50908 0.28111 0.51664 0.24794 0.51251 0.24162 0.51367 0.28519 0.51340 0.28553 0.51653 0.25104 0.51227 0.25773 0.51202 0.25385 0.50562 0.24306 0.50602 0.24314 0.47355 0.15102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.285968 -0.419124 -0.228488 0.361961 -0.466853 -0.561643 0.364659 0.138909 -0.734118 -0.734851 -0.608791 0.518492 -0.391132 -0.563887 -0.408307 -0.377316 -0.471981 0.171734 0.209273 0.225228 0.226465 0.228846 0.228778 0.232383 0.203312 0.232355 0.242624 0.209807 0.235415 0.245871 0.201139 0.201066 0.232429 0.230000 0.234127 0.251319 0.250839 0.375428 0.00000 -2.31677743e-01 4.15266100e-01 -7.37584211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5889 1.0555 -1.8748 2.2306 -91.7558 -106.0307 -110.2002 -9.3135 -1.8574 -5.1844 10.9064 -3.3685 -7.5380 -9.3135 -1.8574 -5.1844 67.3310 -11.3935 -6.0232 10.1486 38.9307 7.1238 -9.7139 -5.9981 2.2128 -10.2301 -7915.8016 -804.8243 -648.2280 224.8587 271.4452 36.5450 -31.1310 -33.0029 -27.0696 -1595.5944 -1679.5104 -250.1522 -18.0518 -10.2172 -1.9837 0 -808.2447967 8.248E-9 4.563E-5 8.1086624,-2.5043757,-5.6042867,-6.9243354,-1.3809229,-3.8544606 C01 [X(C15H20O3)] -0.2316777 0.4152661 -0.7375842 @ 0.000006999 -0.000002558 -0.000116399 -0.000104704 -0.000047488 0.000038637 -0.000061731 0.000082563 0.000135912 -0.000062309 -0.000027794 0.000046040 -0.000012430 -0.000046056 0.000032499 0.000002634 0.000097682 0.000009557 0.000073879 -0.000016864 0.000003351 -0.000031783 -0.000060622 0.000068307 -0.000047754 -0.000033128 0.000013045 0.000010299 0.000009931 -0.000011506 -0.000059715 -0.000017442 0.000021115 0.000058050 0.000010775 -0.000056025 0.000031150 0.000006102 0.000011390 0.000103766 0.000036100 0.000040085 -0.000053242 0.000010945 0.000015205 -0.000058544 -0.000005331 -0.000005828 -0.000058219 -0.000155321 -0.000079514 0.000197939 0.000048809 -0.000106915 -0.000016377 0.000035759 0.000010208 -0.000013824 -0.000016460 -0.000012250 0.000010258 0.000025704 0.000019743 -0.000009130 -0.000021857 -0.000015509 0.000000070 -0.000002676 -0.000011432 0.000021544 0.000002019 0.000010854 -0.000020108 0.000028989 -0.000003271 -0.000009945 -0.000017892 0.000016861 0.000049728 0.000022517 -0.000024066 -0.000007511 0.000021972 -0.000008457 -0.000000652 0.000025287 -0.000015553 -0.000003780 -0.000011853 0.000008395 -0.000007220 0.000028051 -0.000031078 0.000007471 -0.000045632 -0.000013254 0.000016432 -0.000023473 0.000010977 0.000001423 0.000017295 0.000016856 -0.000004594 -0.000006734 0.000026865 0.000019266 0.000011925 -0.000028096 0.000003458 0.000026175 -0.000019493 0.000029206 0.000010581 0.000002743 228.1586999999999 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000148853 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28075.inp" -scrdir="/scratch/" chk=000148853-Freq.chk nprocshared=8 mem=21GB #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 000148853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000065 0.108866 0.027969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.3809946219 220 512 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.261457 0.000000 8.779189 2.321236 0.000000 1.507623 11.006737 9.451703 0.000000 2.484105 10.775799 9.428491 1.548745 0.000000 2.972602 9.347490 8.071161 2.561399 1.543857 0.000000 2.494106 8.354528 7.097721 2.904454 2.527628 1.522160 0.000000 1.408264 8.917549 7.549806 2.490214 2.832210 2.554285 1.422027 0.000000 2.392186 12.464451 10.910840 1.534668 2.551341 3.922416 4.313251 3.694933 0.000000 2.466075 10.801627 9.020097 1.543686 2.577174 3.072215 3.437899 3.164187 2.544638 0.000000 3.752788 7.060022 6.015344 4.314304 3.842762 2.565048 1.415280 2.432665 5.718781 4.702778 0.000000 4.252000 6.297097 5.360637 5.176551 4.984477 3.878478 2.482051 2.846457 6.494446 5.552316 1.414633 0.000000 2.392810 8.345454 7.056671 3.760112 4.230735 3.857195 2.463509 1.415164 4.773464 4.304344 2.806425 2.461227 0.000000 5.773079 4.967735 4.454565 6.664305 6.365632 5.121584 3.874515 4.367730 8.005859 6.956654 2.559003 1.521907 3.857052 0.000000 3.694484 7.063897 5.982110 4.927036 5.114969 4.362744 2.840780 2.444095 6.070144 5.363778 2.428033 1.420451 1.407171 2.560545 0.000000 6.498746 3.787392 2.916797 7.307510 7.141270 5.814317 4.650873 5.137825 8.730330 7.278670 3.409513 2.557435 4.627520 1.553053 3.400193 0.000000 8.009651 2.407845 2.482859 8.817763 8.566007 7.187852 6.091013 6.632784 10.241794 8.795049 4.768309 3.920623 6.066705 2.560360 4.755932 1.540140 0.000000 8.932139 1.407569 1.249683 9.670779 9.514290 8.116631 7.094320 7.613636 11.127438 9.427369 5.861025 5.109242 7.068632 3.924838 5.846015 2.552498 1.515550 0.000000 3.442384 11.506270 10.126577 2.178506 1.105990 2.191429 3.481864 3.896972 2.819385 2.840685 4.717586 5.951850 5.306414 7.273433 6.172690 7.973734 9.370587 10.256505 0.000000 2.705944 11.143246 9.960038 2.163621 1.106935 2.182369 2.876917 3.055040 2.714095 3.511296 4.087911 5.127847 4.321648 6.493359 5.197290 7.470786 8.850697 9.927057 1.784995 0.000000 3.547826 9.209350 7.779350 2.931005 2.185725 1.108947 2.169438 3.176733 4.345365 2.865033 2.992312 4.303924 4.426791 5.436391 4.868713 5.848771 7.208355 7.959274 2.453872 3.089333 0.000000 3.899756 9.366070 8.317538 3.509429 2.183373 1.106364 2.164229 3.371713 4.714208 4.126299 2.752308 4.127436 4.554682 5.174058 4.846269 5.983583 7.223226 8.230941 2.589271 2.452722 1.769434 0.000000 2.651749 12.734306 11.332373 2.182984 2.759411 4.172624 4.492517 3.860688 1.103768 3.505985 5.842650 6.569046 4.852421 8.064690 6.121441 8.959809 10.434254 11.436892 3.126072 2.456959 4.821805 4.790755 0.000000 2.592182 12.717493 11.070614 2.178420 3.506949 4.725132 4.871968 3.993810 1.103719 2.787273 6.238258 6.838450 4.840034 8.358034 6.214894 9.001488 10.530753 11.355188 3.843787 3.707101 5.075163 5.613630 1.788147 0.000000 3.381064 13.166683 11.572684 2.181953 2.857705 4.303575 4.998939 4.597108 1.104960 2.805434 6.411843 7.322708 5.770703 8.810765 7.022386 9.484078 10.989331 11.829414 2.679396 3.130882 4.565721 5.014076 1.795306 1.792992 0.000000 2.711285 11.183578 9.300872 2.181687 3.525889 4.076629 4.179940 3.582264 2.732473 1.103596 5.395837 6.038815 4.466794 7.449309 5.620927 7.693651 9.222097 9.785901 3.831929 4.330045 3.905522 5.156232 3.754282 2.517062 3.068364 0.000000 2.721410 9.774051 7.964571 2.203735 2.863790 2.759266 2.938785 2.907099 3.508091 1.103351 4.008346 4.846772 3.967774 6.158333 4.809287 6.338159 7.835466 8.400633 3.247796 3.859704 2.327796 3.826211 4.356514 3.765079 3.846892 1.783566 0.000000 3.439783 11.479732 9.684487 2.191594 2.832680 3.439297 4.179572 4.140557 2.861894 1.105801 5.423948 6.416542 5.357977 7.773194 6.366359 8.056230 9.539896 10.123107 2.648655 3.827502 3.039389 4.361392 3.862906 3.235118 2.677505 1.792968 1.791404 0.000000 4.649438 6.822424 5.942990 4.961540 4.215406 2.754512 2.164933 3.424597 6.388278 5.273966 1.099205 2.173017 3.905549 2.759589 3.426024 3.488188 4.649987 5.716520 4.915819 4.487872 3.011560 2.580074 6.517354 7.015579 6.955869 6.083619 4.528790 5.829717 0.000000 2.570832 9.055430 7.724176 4.058451 4.815152 4.716625 3.443468 2.163424 4.788760 4.606638 3.900749 3.460326 1.094572 4.746482 2.187895 5.448186 6.842023 7.786139 5.871585 4.847368 5.280362 5.477870 4.839478 4.627375 5.849634 4.525469 4.445285 5.698893 4.999789 0.000000 6.265320 5.062790 4.872901 7.001093 6.457661 5.131097 4.108266 4.870522 8.353720 7.365983 2.710716 2.168158 4.597589 1.108659 3.419549 2.179271 2.777925 4.194803 7.286515 6.529718 5.462549 4.948176 8.357740 8.831301 9.087972 7.986838 6.577933 8.084546 2.501928 5.559345 0.000000 6.235018 5.079389 4.858055 7.287224 7.068879 5.949727 4.612971 4.869845 8.528066 7.689210 3.411266 2.165944 4.096201 1.108530 2.710628 2.179722 2.773812 4.193354 8.038672 7.075705 6.373898 6.005708 8.495151 8.814820 9.407886 8.100053 6.961192 8.572861 3.734496 4.818949 1.778187 0.000000 4.559486 6.833542 5.883506 5.887829 6.171220 5.459634 3.937753 3.434457 6.937591 6.294041 3.426583 2.182145 2.167321 2.767955 1.097024 3.474877 4.631939 5.691870 7.240194 6.205836 5.948083 5.922048 6.954846 6.971733 7.933819 6.429494 5.748852 7.330646 4.338378 2.516718 3.750847 2.515499 0.000000 6.360419 4.081616 2.867764 6.964294 6.733780 5.327583 4.367947 5.048527 8.451321 6.783559 3.195670 2.795276 4.818086 2.188000 3.799005 1.105845 2.179760 2.794890 7.461625 7.191932 5.183163 5.500304 8.775408 8.776132 9.106584 7.269156 5.776650 7.457500 3.082574 5.718625 2.534529 3.094834 4.129219 0.000000 6.324588 4.106160 2.841213 7.243523 7.312964 6.110084 4.837624 5.042132 8.616297 7.123152 3.800599 2.790656 4.340221 2.189171 3.176424 1.105630 2.179093 2.795030 8.187660 7.683583 6.124435 6.458619 8.900164 8.752909 9.417354 7.384224 6.198635 7.973155 4.137303 5.001579 3.095304 2.540650 3.056755 1.765913 0.000000 8.361535 2.639872 3.160485 9.309410 9.112833 7.812086 6.599426 6.987586 10.666526 9.396203 5.290548 4.231010 6.236328 2.813871 4.855460 2.196124 1.108511 2.131953 9.987550 9.298781 7.950924 7.852844 10.782324 10.908187 11.484677 9.766006 8.492133 10.212386 5.301961 6.906481 3.127735 2.568832 4.503268 3.106979 2.553999 0.000000 8.392250 2.600295 3.189310 9.098188 8.658822 7.220610 6.266780 6.995441 10.537743 9.147045 4.877045 4.235682 6.580224 2.812545 5.285245 2.199031 1.107866 2.133956 9.405846 8.899694 7.255942 7.088976 10.682765 10.931018 11.235699 9.684996 8.195156 9.821044 4.530155 7.444392 2.572160 3.114980 5.290628 2.561970 3.108240 1.763382 0.000000 10.887339 0.995914 2.389871 11.594833 11.418684 9.989972 9.033468 9.579064 13.063357 11.275620 7.789390 7.066369 9.020847 5.814811 7.788445 4.514936 3.273823 1.970895 12.115850 11.852275 9.765421 10.054658 13.395940 13.281423 13.739520 11.616999 10.222908 11.924107 7.553483 9.701042 5.957425 5.970207 7.554826 4.686516 4.705687 3.547490 3.522450 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:9,10,16,14,17,15,13,6,5,11,12,7,8,18,4,2,3,1/E:(1,2)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OOO1CCCC3C3CCC3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s1s7;s4;s4;s7;s11;s8;s12;s12s13;s14;s16;s2s3s17;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s15;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1283520 0.1338612 0.1316217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9304 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.832371929946 -807.860839439079 -0.028467509133 -808.098363208482 -0.237523769402 -807.078935179527 1.019428028955 -808.143219646733 -1.064284467207 -808.242732678475 -0.099513031741 -808.244161699061 -0.001429020586 -808.244658764867 -0.000497065806 -808.244684312491 -0.000025547623 -808.244686657056 -0.000002344565 -808.244747315945 -0.000060658889 -808.244747429853 -0.000000113909 -808.244747555131 -0.000000125278 -808.244747698488 -0.000000143357 -808.244747716962 -0.000000018474 -808.244747717995 -0.000000001033 -808.244747718150 -0.000000000155 -808.244747718192 -0.000000000042 -808.244747718 18 8.041997208555e+02 -4.399264495108e+03 1.529439031913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.13D+02 1.07D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.07D+02 1.90D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.83D-01 3.86D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.38D-05 8.46D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.17D-09 9.74D-06. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.38D-13 1.16D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.73D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.498 14.800 141.489 11.397 -10.144 137.314 350.694 31.602 261.017 37.367 -35.844 259.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1937.700S 2017-07-22T17:34:55.000+02:00 -18.80939 -18.77351 -18.76788 -10.03851 -9.96508 -9.94933 -9.91815 -9.90588 -9.90363 -9.90122 -9.90110 -9.89818 -9.89769 -9.89570 -9.89540 -9.89266 -9.88693 -9.88562 -1.01548 -0.94989 -0.93580 -0.77324 -0.74339 -0.73427 -0.70512 -0.67691 -0.65235 -0.62939 -0.62371 -0.57719 -0.57298 -0.54485 -0.53115 -0.51806 -0.47791 -0.45350 -0.44392 -0.44135 -0.42942 -0.41789 -0.40837 -0.40209 -0.39525 -0.38291 -0.38061 -0.37329 -0.36086 -0.35610 -0.35392 -0.34527 -0.33670 -0.33373 -0.33006 -0.32851 -0.32127 -0.31458 -0.31408 -0.29990 -0.29144 -0.28925 -0.28221 -0.27559 -0.26167 -0.25192 -0.23351 -0.21200 -0.17723 -0.05113 -0.03065 -0.01585 0.03872 0.05814 0.07926 0.08459 0.08902 0.09890 0.10115 0.11015 0.11208 0.12467 0.12737 0.12950 0.13899 0.14235 0.14941 0.15648 0.15830 0.16433 0.16619 0.16865 0.17155 0.17661 0.17862 0.18666 0.18938 0.19537 0.20043 0.20481 0.20781 0.21493 0.22289 0.22792 0.23701 0.24165 0.24999 0.25655 0.26317 0.26912 0.27406 0.28406 0.29606 0.29872 0.30069 0.31712 0.32133 0.33364 0.33455 0.34461 0.35396 0.35659 0.36575 0.36941 0.37400 0.38030 0.38580 0.39034 0.39649 0.40313 0.40833 0.41251 0.42542 0.43363 0.44049 0.45162 0.45323 0.46760 0.47741 0.48036 0.48813 0.49679 0.50591 0.51860 0.53160 0.55806 0.56216 0.57075 0.58941 0.60923 0.61863 0.63131 0.64532 0.64807 0.66020 0.68353 0.71877 0.73848 0.76530 0.78250 0.78519 0.80835 0.82055 0.84685 0.85556 0.88167 0.88971 0.89945 0.91910 0.92358 0.93036 0.96409 0.97379 0.99155 1.00123 1.00531 1.01772 1.03254 1.03470 1.05780 1.07079 1.08847 1.10028 1.11206 1.12576 1.12896 1.13952 1.14543 1.16411 1.16739 1.18896 1.20212 1.22597 1.25461 1.27455 1.30535 1.34542 1.36959 1.42978 1.47710 1.49778 1.56312 1.67524 1.83585 22.32717 22.40380 22.49511 22.53763 22.57605 22.59663 22.61976 22.63756 22.64662 22.65802 22.67363 22.68109 22.69926 22.73902 22.80982 41.45130 41.52128 41.60275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.285992 -0.419121 -0.228489 0.362034 -0.466846 -0.561707 0.364755 0.138869 -0.734126 -0.734905 -0.608771 0.518562 -0.391090 -0.563925 -0.408342 -0.377263 -0.471977 0.171717 0.209264 0.225222 0.226455 0.228840 0.228784 0.232399 0.203320 0.232364 0.242637 0.209803 0.235385 0.245842 0.201146 0.201070 0.232421 0.229984 0.234102 0.251317 0.250834 0.375428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.285992 -0.043693 -0.228489 0.362034 -0.032360 -0.106412 0.364755 0.138869 -0.069623 -0.050102 -0.373386 0.518562 -0.145248 -0.161709 -0.175921 0.086824 0.030174 0.171717 0.00000 -2.34802810e-01 -3.47515829e-01 7.70919921e-01 2.36498199e+02 1.48000572e+01 1.41489116e+02 1.13965992e+01 -1.01444380e+01 1.37313550e+02 -12.3925 -6.3523 -1.2321 0.0006 0.0007 0.0008 5.0599 16.8637 30.1772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5628 16.6654 30.0844 65.4406 77.4786 87.6689 116.9170 142.7316 172.8113 189.4801 206.3077 231.2247 255.3213 275.0238 286.7572 314.4354 356.1677 365.9348 425.2457 434.9981 440.7790 446.4423 476.0465 482.8601 501.4568 540.1757 581.2423 605.0747 609.2126 637.8677 709.8627 726.8136 732.2568 742.2230 768.3003 827.7150 844.7203 848.3466 861.8382 884.0184 892.0614 920.3581 932.8251 936.4350 952.9886 986.0944 1010.8718 1023.2900 1034.1780 1048.5445 1053.3690 1084.1562 1115.3040 1119.1247 1136.6991 1153.3520 1157.8372 1202.9642 1231.7806 1233.0065 1239.0471 1252.6730 1257.0682 1259.9542 1271.5790 1278.7847 1285.3053 1330.5564 1335.7867 1348.0018 1369.5857 1377.2019 1383.8101 1393.2508 1426.2974 1438.1348 1446.7039 1456.8991 1463.7512 1467.7334 1468.4267 1473.1145 1483.1570 1485.2718 1494.2884 1587.3350 1625.0361 1670.9970 2968.1309 2970.7552 2985.5386 2987.1129 2990.3253 2996.3733 3006.7034 3017.3999 3028.2406 3031.8823 3057.7704 3071.2684 3083.4722 3091.8743 3093.7019 3096.9092 3098.2297 3121.9434 3160.6481 3513.7374 5.7343 6.4645 4.5732 4.4733 2.6626 1.8770 3.8200 3.1976 1.8863 1.9232 1.8201 1.4316 3.3830 2.1986 2.6733 3.0484 2.3480 4.7194 3.8247 2.7582 2.7498 3.1444 3.8507 4.0194 1.8047 4.4299 4.7180 3.8371 3.3602 1.3244 3.8557 3.5214 3.2408 1.2408 3.4496 1.4780 1.5418 3.8147 3.2206 2.0855 1.6478 1.7208 2.2700 1.8843 1.3651 1.3834 3.4566 1.6997 1.7429 2.1940 2.2429 2.5485 1.9446 1.7341 1.3013 1.5310 1.6066 1.6486 1.4689 2.3166 1.7445 1.3276 2.2106 2.2237 1.4908 1.6215 1.1797 1.5313 1.5942 1.5551 1.8456 1.2729 5.7238 1.2174 3.7254 1.0847 1.0700 1.0926 1.0911 1.0960 1.0678 1.1081 1.1084 1.8803 1.2021 6.9867 6.9887 8.2626 1.0593 1.0642 1.0610 1.0361 1.0391 1.0581 1.0603 1.1005 1.0945 1.0989 1.1030 1.1038 1.0989 1.0991 1.1006 1.0909 1.0996 1.0891 1.0950 1.0639 0.0001 0.0011 0.0024 0.0113 0.0094 0.0085 0.0308 0.0384 0.0332 0.0407 0.0456 0.0451 0.1299 0.0980 0.1295 0.1776 0.1755 0.3723 0.4075 0.3075 0.3148 0.3692 0.5142 0.5521 0.2674 0.7616 0.9391 0.8277 0.7348 0.3175 1.1447 1.0960 1.0238 0.4027 1.1997 0.5966 0.6482 1.6176 1.4094 0.9602 0.7726 0.8588 1.1638 0.9735 0.7305 0.7925 2.0811 1.0486 1.0983 1.4212 1.4663 1.7649 1.4252 1.2796 0.9906 1.1999 1.2690 1.4056 1.3131 2.0751 1.5780 1.2275 2.0582 2.0799 1.4202 1.5623 1.1482 1.5972 1.6760 1.6650 2.0397 1.4224 6.4579 1.3924 4.4652 1.3217 1.3194 1.3664 1.3773 1.3911 1.3566 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