Gaussian 09 GINC-KIMIK2080 CBGUSER 000069502 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25225.inp" -scrdir="/scratch/" chk=000069502.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069502 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 20 9 15 10 18 11 28 18 6 7 8 9 12 10 13 14 21 22 11 11 15 23 17 24 16 25 26 19 20 18 27 29 30 31 32 33 34 1.363 1.3585 1.4144 1.3906 1.3618 0.973 1.226 1.4089 1.4037 1.498 1.3919 1.42 1.3949 1.4546 1.5067 1.0985 1.0925 1.3926 1.3976 1.3757 1.0809 1.3351 1.0819 1.3468 1.0901 1.0801 1.5023 1.5057 1.4736 1.0847 1.0949 1.0947 1.0946 1.0921 1.0949 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 6 6 7 5 5 9 5 5 10 5 5 5 14 14 21 1 1 6 2 2 7 3 3 9 6 6 15 7 7 17 8 8 16 1 1 12 14 14 19 13 13 18 2 2 4 16 16 16 29 29 30 16 16 16 32 32 33 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 18 28 7 8 8 9 12 12 10 13 13 14 21 22 21 22 22 6 11 11 7 11 11 9 10 10 15 23 23 17 24 24 16 25 25 12 26 26 19 20 20 18 27 27 4 17 17 29 30 31 30 31 31 32 33 34 33 34 34 106.9062 121.9197 108.024 118.8277 120.1618 121.0105 118.7531 135.498 105.7489 119.8007 121.4466 118.7527 112.7303 108.4022 110.7799 106.8015 113.7494 103.7649 110.204 125.5384 124.2576 120.225 116.7426 123.0323 122.3749 122.2965 115.3286 106.4029 127.8705 125.7265 120.4528 121.5425 117.9948 128.0217 115.4408 116.5268 110.738 115.5767 133.6853 125.2795 120.3808 114.3383 121.9407 120.685 117.3729 122.0425 116.709 121.2485 111.5745 110.5009 110.3595 107.7927 107.7811 108.7251 114.2589 110.0149 109.9288 108.472 105.9111 108.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 18 18 10 10 28 28 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 21 21 22 22 1 1 6 6 2 2 7 7 6 6 23 23 7 7 24 24 8 8 25 25 14 14 14 20 20 20 14 14 14 19 19 19 13 13 27 27 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 9 9 15 15 10 10 18 18 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 6 11 12 26 7 11 4 17 9 10 9 12 9 12 10 13 10 13 14 21 22 14 21 22 1 11 1 11 15 23 15 23 2 11 2 11 17 24 17 24 16 25 16 25 16 25 3 10 3 10 3 9 3 9 1 26 1 26 18 27 18 27 19 20 19 20 29 30 31 29 30 31 32 33 34 32 33 34 2 4 2 4 -0.0034 -179.9785 0.003 179.9625 0.0235 -179.9983 -179.9999 -0.0624 -179.9823 -0.0209 0.0054 -179.967 179.9917 0.0193 -0.0086 179.9491 -179.9948 -0.0371 -90.0015 28.011 141.243 89.9845 -152.003 -38.771 -179.9775 -0.002 0.0025 179.978 179.9743 0.0858 -0.0006 -179.8891 179.9853 0.0086 0.0265 -179.9503 -179.9923 -1.1614 -0.0342 178.7967 -148.5906 32.6497 92.4608 -86.2989 -21.3927 159.8476 -0.0629 179.9732 179.9654 0.0015 0.0538 -179.9823 -179.9687 -0.0048 -0.0015 -179.951 179.89 -0.0594 -0.0069 179.5404 -178.8786 0.6688 179.9942 -0.4677 -1.2577 178.2804 -1.4469 118.4645 -121.2489 178.9905 -61.0981 59.1884 -17.2395 105.0383 -136.1369 162.3467 -75.3756 43.4493 0.0546 179.9926 -179.5071 0.431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 57078 LenC2= 9770 LenP2D= 31815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.41D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00242 0.00630 0.00758 0.01307 0.01431 0.01521 0.01561 0.01749 0.01817 0.01975 0.02008 0.02050 0.02072 0.02091 0.02117 0.02159 0.02171 0.02197 0.02286 0.02301 0.02383 0.02821 0.03953 0.04530 0.05135 0.06428 0.06859 0.07051 0.07250 0.07295 0.10107 0.12181 0.13428 0.15904 0.15979 0.15992 0.16000 0.16002 0.16004 0.16014 0.16052 0.16089 0.16127 0.17384 0.18284 0.21511 0.22482 0.22580 0.22677 0.24420 0.24705 0.24841 0.24993 0.25003 0.25026 0.25071 0.25500 0.25540 0.26534 0.29684 0.31667 0.31841 0.32131 0.32751 0.33828 0.34129 0.34200 0.34265 0.34294 0.34314 0.34535 0.34547 0.34748 0.34964 0.35458 0.35831 0.35898 0.35989 0.37587 0.39386 0.40751 0.42075 0.42358 0.43661 0.45108 0.45785 0.46747 0.49168 0.49914 0.51816 0.52853 0.53943 0.56801 0.58051 0.89637 RFO step: Lambda=-9.62665668D-08. 1 2 3 0.00112496 0.00000200 0.00000000 0.00000191 0.00000003 0.00000003 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 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 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 2.65093 2.68419 2.65795 2.76077 2.62224 1.88064 2.35166 2.67637 2.70248 2.88267 2.70762 2.75948 2.70393 2.74139 2.88129 2.09254 2.08895 2.64984 2.67473 2.59961 2.05579 2.60515 2.06715 2.57875 2.07905 2.05320 2.87386 2.87102 2.75839 2.06514 2.08514 2.09399 2.09445 2.08413 2.09438 2.09372 1.83770 2.12693 1.89773 2.03496 2.11480 2.13338 2.11564 2.33128 1.83627 2.09819 2.16351 2.02149 1.97126 1.88895 1.92417 1.90098 1.92965 1.84382 1.93148 2.19759 2.15411 2.13843 1.98330 2.16146 2.13973 2.14149 2.00197 1.87115 2.22004 2.19198 2.13453 2.06951 2.07907 2.22953 1.99436 2.05925 1.94817 2.00087 2.33414 2.10429 2.17995 1.99894 2.14553 2.12527 2.01238 2.04109 1.99943 2.24266 1.95289 1.93768 1.93681 1.88692 1.88613 1.85988 1.98368 1.93131 1.92672 1.88835 1.87282 1.85552 0.00171 3.14030 -0.00106 3.13918 -0.00284 3.14037 3.13970 -0.00333 3.14005 -0.00119 0.00542 -3.13577 3.13641 -0.00478 -0.00905 3.13233 -3.13992 0.00146 -1.83753 0.26855 2.27728 1.29285 -2.88425 -0.87552 3.14020 0.00151 -0.00170 -3.14039 -3.14095 0.00630 0.00100 -3.13493 -3.13348 0.00633 0.00831 -3.13507 3.13392 -0.02078 -0.00788 3.12061 -2.32662 0.82597 1.85735 -1.27325 -0.16125 2.99134 -0.00084 3.14043 3.13740 -0.00452 -0.00135 3.14057 -3.14130 0.00062 0.00002 -3.13987 3.13607 -0.00382 0.00191 3.14023 -3.12651 0.01181 -3.13264 0.00475 -0.00240 3.13499 0.01088 2.12077 -2.09739 -3.12692 -1.01703 1.04799 0.05983 2.18859 -2.04535 -3.08574 -0.95699 1.09226 0.00378 -3.13945 -3.13473 0.00522 -0.00009 -0.00008 -0.00002 0.00011 -0.00002 -0.00002 -0.00009 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00021 0.00009 -0.00009 0.00045 -0.00006 -0.00007 -0.00021 0.00002 0.00003 -0.00012 -0.00001 -0.00009 -0.00003 -0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00003 0.00006 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00010 0.00004 0.00002 0.00003 -0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00007 -0.00006 -0.00004 0.00003 0.00001 0.00007 -0.00012 0.00006 0.00015 0.00006 0.00004 -0.00013 0.00006 -0.00020 0.00001 -0.00003 0.00002 0.00004 0.00005 -0.00009 -0.00003 -0.00002 0.00005 0.00002 -0.00006 0.00005 -0.00003 0.00011 -0.00008 0.00010 -0.00005 -0.00006 -0.00011 -0.00013 0.00024 0.00020 -0.00013 -0.00007 0.00009 -0.00007 -0.00001 -0.00003 -0.00013 0.00017 0.00003 -0.00009 0.00000 -0.00007 -0.00001 0.00015 0.00000 -0.00007 0.00014 0.00000 -0.00014 0.00007 -0.00019 -0.00009 0.00026 0.00008 0.00002 -0.00001 -0.00021 0.00004 -0.00003 0.00008 0.00000 0.00002 0.00012 0.00014 0.00005 -0.00006 -0.00008 -0.00018 0.00048 0.00044 0.00026 0.00061 0.00057 0.00038 0.00008 -0.00002 0.00006 -0.00004 0.00008 0.00002 0.00010 0.00004 -0.00011 -0.00008 -0.00002 0.00002 0.00004 -0.00005 -0.00006 -0.00015 -0.00126 -0.00105 -0.00133 -0.00112 -0.00105 -0.00084 -0.00002 -0.00012 0.00009 -0.00001 -0.00001 0.00009 -0.00005 0.00006 -0.00023 0.00000 -0.00017 0.00006 0.00013 0.00005 0.00022 0.00015 0.00030 0.00015 0.00008 -0.00007 0.00001 -0.00013 0.00000 0.00015 0.00001 0.00014 0.00179 0.00174 0.00187 0.00165 0.00159 0.00172 -0.00012 0.00017 -0.00005 0.00024 -0.00006 -0.00010 -0.00005 0.00025 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00007 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00006 -0.00003 0.00004 -0.00003 -0.00001 -0.00005 0.00006 -0.00007 0.00015 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00004 0.00000 0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00009 -0.00010 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00008 -0.00004 0.00012 0.00000 0.00006 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-0.00017 0.00004 -0.00004 -0.00001 0.00007 -0.00005 0.00003 0.00010 0.00009 0.00001 0.00001 0.00009 0.00006 0.00015 0.00012 0.00043 0.00019 0.00036 0.00013 0.00000 -0.00010 0.00000 0.00021 0.00011 0.00022 0.00369 0.00367 0.00384 0.00347 0.00345 0.00361 -0.00006 0.00033 -0.00003 0.00036 2.65066 2.68418 2.65781 2.76147 2.62219 1.88059 2.35143 2.67639 2.70249 2.88255 2.70769 2.75939 2.70392 2.74135 2.88121 2.09261 2.08896 2.64985 2.67476 2.59969 2.05579 2.60518 2.06716 2.57875 2.07909 2.05319 2.87378 2.87114 2.75838 2.06515 2.08517 2.09398 2.09440 2.08415 2.09432 2.09375 1.83780 2.12689 1.89774 2.03497 2.11490 2.13327 2.11557 2.33137 1.83625 2.09830 2.16335 2.02153 1.97135 1.88907 1.92414 1.90099 1.92966 1.84359 1.93148 2.19758 2.15413 2.13848 1.98339 2.16131 2.13966 2.14147 2.00206 1.87116 2.22003 2.19198 2.13454 2.06960 2.07897 2.22964 1.99433 2.05917 1.94809 2.00083 2.33427 2.10448 2.17981 1.99889 2.14563 2.12519 2.01236 2.04098 1.99925 2.24295 1.95291 1.93764 1.93679 1.88685 1.88613 1.86000 1.98365 1.93127 1.92681 1.88838 1.87268 1.85562 0.00159 3.14030 -0.00105 3.13920 -0.00287 3.14031 3.13938 -0.00330 3.14001 -0.00115 0.00550 -3.13579 3.13660 -0.00470 -0.00915 3.13218 -3.14012 0.00120 -1.83763 0.26861 2.27712 1.29286 -2.88408 -0.87557 3.14029 0.00149 -0.00153 -3.14032 -3.14102 0.00633 0.00084 -3.13501 -3.13347 0.00637 0.00836 -3.13498 3.13388 -0.02087 -0.00797 3.12047 -2.32747 0.82518 1.85628 -1.27426 -0.16206 2.99059 -0.00092 3.14027 3.13743 -0.00456 -0.00136 3.14063 -3.14135 0.00065 0.00012 -3.13977 3.13608 -0.00381 0.00201 3.14030 -3.12636 0.01193 -3.13221 0.00494 -0.00203 3.13511 0.01088 2.12066 -2.09739 -3.12671 -1.01692 1.04821 0.06352 2.19226 -2.04152 -3.08228 -0.95354 1.09587 0.00372 -3.13912 -3.13477 0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.008629 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519646e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 20 9 15 10 18 11 28 18 6 7 8 9 12 10 13 14 21 22 11 11 15 23 17 24 16 25 26 19 20 18 27 29 30 31 32 33 34 1.4028 1.4204 1.4065 1.4609 1.3876 0.9952 1.2444 1.4163 1.4301 1.5254 1.4328 1.4603 1.4309 1.4507 1.5247 1.1073 1.1054 1.4022 1.4154 1.3757 1.0879 1.3786 1.0939 1.3646 1.1002 1.0865 1.5208 1.5193 1.4597 1.0928 1.1034 1.1081 1.1083 1.1029 1.1083 1.1079 -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 = -0.0001|-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 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 9 10 11 6 6 7 5 5 9 5 5 10 5 5 5 14 14 21 1 1 6 2 2 7 3 3 9 6 6 15 7 7 17 8 8 16 1 1 12 14 14 19 13 13 18 2 2 4 16 16 16 29 29 30 16 16 16 32 32 33 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 18 28 7 8 8 9 12 12 10 13 13 14 21 22 21 22 22 6 11 11 7 11 11 9 10 10 15 23 23 17 24 24 16 25 25 12 26 26 19 20 20 18 27 27 4 17 17 29 30 31 30 31 31 32 33 34 33 34 34 105.2927 121.8641 108.7317 116.5945 121.1692 122.2334 121.2174 133.5723 105.2103 120.2175 123.9598 115.8227 112.9446 108.2289 110.2469 108.9179 110.5606 105.643 110.6656 125.9125 123.4217 122.5231 113.6345 123.8424 122.5975 122.6981 114.7044 107.2092 127.199 125.591 122.2998 118.5742 119.1218 127.7425 114.2685 117.9862 111.6222 114.6415 133.7362 120.5667 124.902 114.5309 122.9297 121.7691 115.3009 116.9461 114.5587 128.4951 111.8924 111.0208 110.9711 108.1125 108.0674 106.5635 113.6566 110.656 110.3927 108.1945 107.305 106.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 18 18 10 10 28 28 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 21 21 22 22 1 1 6 6 2 2 7 7 6 6 23 23 7 7 24 24 8 8 25 25 14 14 14 20 20 20 14 14 14 19 19 19 13 13 27 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 9 9 15 15 10 10 18 18 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 6 11 12 26 7 11 4 17 9 10 9 12 9 12 10 13 10 13 14 21 22 14 21 22 1 11 1 11 15 23 15 23 2 11 2 11 17 24 17 24 16 25 16 25 16 25 3 10 3 10 3 9 3 9 1 26 1 26 18 27 18 27 19 20 19 20 29 30 31 29 30 31 32 33 34 32 33 34 2 4 2 0.0977 179.9261 -0.0605 179.8618 -0.1629 179.9301 179.8917 -0.1907 179.9117 -0.0684 0.3104 -179.6664 179.7029 -0.274 -0.5185 179.4692 -179.904 0.0838 -105.2829 15.3871 130.4787 74.0748 -165.2552 -50.1636 179.92 0.0865 -0.0974 -179.9309 -179.9633 0.3611 0.0573 -179.6184 -179.535 0.3625 0.4763 -179.6262 179.5602 -1.1904 -0.4515 178.7979 -133.3052 47.3247 106.4183 -72.9518 -9.2389 171.3911 -0.048 179.9336 179.7597 -0.2588 -0.0773 179.9412 -179.983 0.0355 0.0012 -179.901 179.6835 -0.2187 0.1097 179.9222 -179.1358 0.6767 -179.4869 0.272 -0.1372 179.6217 0.6234 121.5109 -120.1717 -179.1592 -58.2718 60.0456 3.4281 125.3968 -117.19 -176.8001 -54.8313 62.5819 0.2166 -179.8773 -179.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838150 0.000000 2.914324 2.763965 0.000000 7.126856 2.290395 4.885498 0.000000 3.574187 3.717499 4.216544 5.481508 0.000000 2.259538 4.190628 3.705845 6.272891 1.408854 0.000000 4.108559 2.435691 3.702938 4.077898 1.403697 2.421228 0.000000 4.776218 4.961687 5.714492 6.394214 1.497967 2.519823 2.526037 0.000000 1.362991 3.643619 2.413459 5.905031 2.410150 1.391891 2.755251 3.787112 0.000000 3.656793 1.414386 2.416963 3.576920 2.421227 2.776362 1.394905 3.801440 2.357581 0.000000 2.450250 2.394361 1.361780 4.684738 2.854769 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0.88248 0.97236 0.79218 0.05812 0.14846 0.23099 1.17451 0.81395 0.80086 0.22401 0.91377 0.79607 0.77806 0.15195 0.07382 0.15799 1.17418 0.81430 0.72725 0.71158 0.91725 0.93096 0.89650 0.21853 0.22763 0.17120 1.17417 0.81428 0.72574 0.71748 0.92512 0.91673 0.90549 0.23643 0.21267 0.18422 0.51517 0.24851 0.51920 0.25388 0.51329 0.21396 0.52018 0.21635 0.51962 0.23764 0.51337 0.21452 0.51296 0.22756 0.48219 0.12578 0.51426 0.25267 0.51252 0.26295 0.51204 0.26410 0.51828 0.24036 0.51225 0.26129 0.51261 0.26167 5.8179 2.2222 1.2056 6.3435 -119.1146 -119.9424 -115.7916 -9.1507 -0.2942 -1.2496 -0.8317 -1.6596 2.4913 -9.1507 -0.2942 -1.2496 12.5008 113.7321 -4.0567 61.7772 11.8831 1.2907 -13.9516 -1.8301 14.4347 0.5988 -4378.4432 -3009.8040 -400.6661 -39.4972 -9.1930 -213.8091 -23.9904 8.1918 4.1003 -1519.1588 -810.2289 -606.6375 10.0634 -19.0320 23.7293 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855140 0.000000 2.972794 2.731573 0.000000 7.163614 2.308828 4.816468 0.000000 3.668128 3.783403 4.327105 5.615840 0.000000 2.332277 4.189740 3.772330 6.328413 1.416275 0.000000 4.189702 2.487911 3.784736 4.187533 1.430093 2.421661 0.000000 4.888443 5.075814 5.852419 6.604243 1.525444 2.563039 2.588294 0.000000 1.402811 3.625884 2.447097 5.920894 2.482391 1.432813 2.799616 3.885474 0.000000 3.714758 1.406526 2.459861 3.600878 2.480365 2.784433 1.430856 3.894738 2.372472 0.000000 2.498339 2.361764 1.387629 4.667914 2.939480 2.496489 2.511272 4.464807 1.402232 1.415408 0.000000 2.313016 5.600566 4.728389 7.778104 2.643703 1.460255 3.852571 3.221811 2.298513 4.205725 3.654144 0.000000 5.638767 2.821524 4.897382 3.666591 2.543116 3.789697 1.450680 3.055327 4.244559 2.441338 3.779636 5.160341 0.000000 5.749615 5.629473 6.598984 6.933144 2.542668 3.532101 3.288183 1.524712 4.763450 4.584210 5.250577 4.109289 3.425476 0.000000 1.420413 5.866949 4.334935 8.153024 3.682610 2.283294 4.629328 4.526972 2.244222 4.569770 3.610908 1.375657 6.044578 5.377769 0.000000 7.096732 6.410019 7.736414 7.335599 3.734624 4.855676 4.205341 2.595016 6.056192 5.554869 6.406434 5.450490 3.882438 1.364616 6.736829 0.000000 6.439447 2.457161 5.045661 2.437341 3.800853 4.897684 2.478355 4.433896 5.043966 2.813282 4.224320 6.330066 1.378585 4.702602 7.062805 4.997682 0.000000 6.187901 1.460937 4.187810 1.244443 4.376933 5.147755 2.947249 5.368718 4.875600 2.506429 3.738296 6.605637 2.493783 5.748765 7.072763 6.236760 1.459677 0.000000 8.035227 7.297817 8.628109 8.066327 4.942113 5.943790 5.317393 3.969718 7.055159 6.544278 7.369320 6.463513 4.943411 2.507125 7.674911 1.520780 5.875172 7.060963 0.000000 7.994763 6.878321 8.478629 7.524943 4.414681 5.671057 4.734700 3.167468 6.883540 6.146271 7.141449 6.324382 4.101475 2.557907 7.653918 1.519279 5.100036 6.488711 2.557251 0.000000 4.785525 5.901660 6.277523 7.582342 2.147076 2.627209 3.459977 1.107325 4.052611 4.618499 4.916498 2.754440 4.111024 2.155385 4.124055 3.208395 5.484572 6.340514 4.501742 3.760015 0.000000 5.632700 5.229621 6.329022 6.501722 2.171649 3.339287 2.839816 1.105425 4.559218 4.206961 4.964703 4.068990 2.913058 2.174987 5.343759 2.753854 4.226561 5.307282 4.262834 2.750603 1.763024 0.000000 3.357755 6.472679 5.800621 8.562330 3.098281 2.288379 4.469368 3.148278 3.358291 5.066166 4.675399 1.087876 5.626656 3.939321 2.194964 5.198634 6.897944 7.353357 6.190832 6.040789 2.365426 3.982975 0.000000 6.270913 3.915311 5.890593 4.565506 2.781994 4.177536 2.195237 2.698481 4.922355 3.435252 4.687439 5.397912 1.093888 2.874850 6.458274 3.039408 2.136561 3.474116 4.179148 3.045994 3.779852 2.346777 5.660541 0.000000 5.402871 5.714141 6.386079 7.160864 2.771691 3.427073 3.550531 2.216773 4.545167 4.633212 5.106530 3.874481 3.929849 1.100186 5.021241 2.116982 5.132534 5.995708 2.675692 3.532835 2.635085 3.118295 3.757462 3.608088 0.000000 2.117778 6.860836 5.079088 9.161606 4.747803 3.361495 5.715301 5.488282 3.242186 5.603774 4.547340 2.267060 7.130775 6.292156 1.086506 7.639901 8.142882 8.110202 8.520457 8.579205 4.961975 6.307109 2.761739 7.528392 5.878847 0.000000 7.520989 3.433384 6.095650 2.701362 4.703153 5.893540 3.477561 5.094960 6.122165 3.905631 5.315204 7.299007 2.163596 5.206828 8.099683 5.224919 1.092823 2.165267 5.992220 5.107002 6.171972 4.742931 7.790248 2.486480 5.725762 9.183752 0.000000 3.944167 2.208497 0.995194 4.020563 4.741605 4.446584 3.912247 6.247278 3.251969 2.484316 1.950097 5.549541 4.782078 6.929187 5.276454 7.958098 4.656563 3.582458 8.819380 8.622593 6.805912 6.620819 6.597194 5.842980 6.777685 6.058265 5.640536 0.000000 7.635231 7.253098 8.329098 8.187107 4.922278 5.729005 5.358788 4.152972 6.758365 6.451832 7.127153 6.160777 5.210745 2.630537 7.272040 2.186696 6.147867 7.176578 1.103407 3.515296 4.613610 4.697270 5.925731 4.633282 2.323621 8.063638 6.395352 8.573052 0.000000 8.836979 8.349371 9.627796 9.111268 5.776341 6.730400 6.278035 4.626777 7.926934 7.551847 8.340961 7.090377 5.909042 3.247246 8.340745 2.179357 6.868736 8.103082 1.108092 2.823855 4.975849 4.843847 6.667708 5.062538 3.460157 9.123207 6.931785 9.858013 1.790418 0.000000 8.631330 7.266762 8.872500 7.724640 5.446513 6.554317 5.544666 4.624285 7.552662 6.711271 7.673992 7.245798 4.921947 3.239359 8.420453 2.178915 5.628259 6.834024 1.108334 2.836621 5.319278 4.787252 7.083053 4.162281 3.448522 9.317159 5.572931 8.943080 1.790103 1.776654 0.000000 7.587813 6.489144 8.059048 7.205747 3.993416 5.263078 4.317923 2.773258 6.465880 5.733024 6.719854 5.952408 3.729796 2.745510 7.273129 2.206626 4.777655 6.144188 3.528488 1.102873 3.348488 2.026005 5.710014 2.700079 3.835417 8.212755 4.853383 8.211120 4.375247 3.857093 3.840107 0.000000 8.649742 6.906797 8.793655 7.212806 5.014150 6.354177 5.038497 3.975755 7.448710 6.382791 7.517107 7.161857 4.118407 3.303669 8.448699 2.173586 4.859181 6.296380 2.792256 1.108296 4.718677 3.506030 6.981749 3.049314 4.190222 9.417468 4.643275 8.816679 3.816065 3.124624 2.618597 1.791080 0.000000 8.751765 7.960139 9.460258 8.624688 5.277149 6.436307 5.751475 3.888183 7.728054 7.174955 8.102069 6.903822 5.192144 3.257080 8.266314 2.169986 6.198899 7.591957 2.846835 1.107947 4.232087 3.488529 6.462723 4.138349 4.153593 9.122581 6.170843 9.653555 3.846307 2.664685 3.237037 1.780679 1.773610 0.000000 0.3763828 0.2820962 0.1713257 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= 220 220 221 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9747 LenP2D= 31686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.405069702462 -917.272184813158 0.132884889303 -917.608298274698 -0.336113461540 -917.646556477188 -0.038258202490 -917.767308113984 -0.120751636796 -917.780647262075 -0.013339148091 -917.783286496729 -0.002639234654 -917.783774773531 -0.000488276802 -917.783800431321 -0.000025657789 -917.783803769524 -0.000003338203 -917.783799687970 0.000004081554 -917.783799859395 -0.000000171426 -917.783800018391 -0.000000158996 -917.783800181117 -0.000000162726 -917.783800198376 -0.000000017259 -917.783800200016 -0.000000001640 -917.783800200122 -0.000000000106 -917.783800200177 -0.000000000055 -917.783800200190 -0.000000000013 -917.783800200 19 9.147935995666e+02 -5.115992162345e+03 1.796182492563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28894079e+00 8.74287618e-01 4.74316343e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044151613 0.009477097 -0.012287125 -0.018468751 0.023205352 -0.005802707 -0.012280987 0.016978699 -0.004032483 -0.033362948 -0.019096601 -0.008325397 0.010763268 0.005326557 0.005531816 0.011172926 -0.026272694 0.003259065 0.025397711 -0.003222795 0.006852426 0.006905521 0.009475784 0.005745750 -0.018428376 -0.013925906 -0.004907726 -0.008605201 -0.011354217 -0.002012363 0.002665563 -0.004870527 0.000991019 0.015626421 0.021404057 0.003629414 0.010161004 0.024179556 0.000620673 -0.003308997 0.003199366 -0.014316460 0.025976706 0.019993571 0.006334179 0.005322855 -0.006228689 0.014602046 -0.019408890 -0.016977321 -0.004696923 0.038395159 -0.014598069 0.011137599 -0.008359677 0.006357526 -0.003312047 0.005332557 -0.000703938 0.002035712 0.000269916 0.007267014 0.004852453 0.002787139 -0.007189411 0.001220859 0.004302932 0.001174236 0.000895728 0.008051502 0.004375549 0.001778725 -0.005365153 0.004472900 -0.004675015 0.000948341 0.004432728 0.000073384 -0.003748957 -0.006835311 -0.000615031 -0.012484765 -0.015902074 -0.002740490 -0.002227070 0.002948894 -0.005417987 0.008160974 0.000685157 0.000742065 0.003657074 -0.007371257 -0.002353558 -0.004883273 0.001160373 0.004447111 0.001524133 -0.009537414 0.000719783 0.007662962 -0.002028191 0.000025506 0.044151613 0.011985537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.806110966307 -917.806134353683 -0.000023387376 -917.806133441943 0.000000911740 -917.806089720696 0.000043721247 -917.806089844558 -0.000000123862 -917.806089892677 -0.000000048120 -917.806090188947 -0.000000296269 -917.806090206252 -0.000000017305 -917.806090208093 -0.000000001841 -917.806090208184 -0.000000000091 -917.806090208187 -0.000000000002 -917.806090208206 -0.000000000019 -917.806090208 12 9.134738132698e+02 -5.080538072086e+03 1.779353289326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.840837 -18.833729 -18.805859 -18.765446 -10.040210 -9.991306 -9.990614 -9.981652 -9.974553 -9.949152 -9.944026 -9.940168 -9.937383 -9.936112 -9.927420 -9.922425 -9.921629 -9.906578 -9.903829 -9.897214 -1.031106 -1.023320 -0.987065 -0.953005 -0.812848 -0.763815 -0.753345 -0.743619 -0.713636 -0.698580 -0.661609 -0.635894 -0.618863 -0.605474 -0.597750 -0.570274 -0.543503 -0.514849 -0.509013 -0.498891 -0.477110 -0.464614 -0.442579 -0.431105 -0.428224 -0.417615 -0.409406 -0.407810 -0.403829 -0.396188 -0.391781 -0.384599 -0.372325 -0.362368 -0.360445 -0.349941 -0.347257 -0.340441 -0.336474 -0.328290 -0.326008 -0.323294 -0.311604 -0.311207 -0.302479 -0.282049 -0.250653 -0.240125 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85922 0.96045 0.89648 1.18082 0.99679 1.23521 0.32178 0.17994 0.44241 1.13236 0.85932 0.94617 0.90531 1.19965 0.98837 1.23867 0.38816 0.17084 0.46575 1.13230 0.85943 0.95040 0.89895 1.02274 1.14119 1.29219 0.27887 0.31255 0.49887 1.13255 0.85912 0.98033 0.85461 1.19545 1.13983 1.03518 0.33448 0.29706 0.36731 1.17434 0.81382 0.74650 0.42654 0.89291 0.90184 0.79315 -0.13418 -0.17306 0.17719 1.17430 0.81388 0.74849 0.49017 0.88893 0.92165 0.82080 -0.09217 -0.08397 0.23007 1.17424 0.81383 0.74402 0.48352 0.89035 0.92265 0.82897 -0.25765 -0.14228 0.20137 1.17420 0.81412 0.71816 0.71617 0.85785 0.94110 0.89782 0.10239 0.29181 0.14310 1.17431 0.81384 0.76300 0.35975 0.92104 0.78261 0.86964 0.06445 0.00314 0.20139 1.17431 0.81382 0.75686 0.37963 0.89929 0.79699 0.86724 0.06577 0.01215 0.21510 1.17428 0.81394 0.75949 0.33454 0.78640 0.94597 0.85349 0.02111 0.22288 0.18865 1.17430 0.81410 0.74593 0.53548 0.93627 0.88788 0.82017 0.16510 0.03950 0.25608 1.17443 0.81387 0.76107 0.55585 0.95339 0.92080 0.72113 0.17817 -0.02659 0.22416 1.17444 0.81405 0.74867 0.50661 0.85242 0.85024 0.88122 0.12625 0.16588 0.16976 1.17450 0.81402 0.77638 0.48350 0.78712 0.91776 0.82527 0.05877 0.11736 0.22281 1.17449 0.81411 0.75670 0.37823 0.84761 0.82877 0.86356 0.05507 0.05517 -0.14558 1.17433 0.81413 0.75082 0.53307 0.87343 0.95979 0.80008 0.04854 0.13032 0.24281 1.17463 0.81391 0.80262 0.24623 0.90465 0.76821 0.76988 0.14763 0.07964 0.16440 1.17423 0.81431 0.72516 0.72769 0.91154 0.92419 0.88536 0.21436 0.23921 0.16526 1.17421 0.81430 0.72297 0.73294 0.92096 0.90798 0.89744 0.24418 0.20642 0.17727 0.51210 0.25729 0.51283 0.26473 0.51008 0.22601 0.51493 0.21592 0.51521 0.24351 0.50977 0.22163 0.50878 0.24085 0.46958 0.13458 0.51115 0.25687 0.50728 0.27426 0.50732 0.27291 0.51346 0.26159 0.50726 0.27172 0.50636 0.26114 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.205505 -0.294601 -0.387489 -0.195909 0.380946 0.087853 0.340991 -0.656718 0.046815 0.018835 -0.100737 -0.374805 -0.276276 -0.289526 -0.177500 0.371870 -0.327324 0.128188 -0.781314 -0.798678 0.230611 0.222434 0.263906 0.269150 0.241286 0.268600 0.250370 0.395846 0.231984 0.218456 0.219776 0.224948 0.221018 0.232501 0.00000 2.50318546e+00 8.40455057e-01 5.04120234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3625 2.1362 1.2813 6.8327 -119.3038 -118.2951 -116.7041 -8.8501 -0.2866 -0.9165 -1.2028 -0.1941 1.3969 -8.8501 -0.2866 -0.9165 10.7307 115.2235 -5.4262 57.6799 -5.2254 3.1856 -13.8673 -3.5971 17.4656 2.4612 -4317.0478 -3130.0027 -401.2137 100.3936 -8.7958 -93.7551 -76.0351 -4.9606 -65.5489 -1497.2392 -797.2256 -643.5036 -17.0857 -26.6339 65.8171 0 -917.8060902 3.981E-9 3.912E-5 -0.8942552,-0.1443166,1.0385718,-6.5798245,-0.2130972,-0.681422 C01 [X(C16H14O4)] 2.5031855 0.8404551 0.5041202 @ 0.000124251 -0.000042464 0.000027675 -0.000032718 0.000123275 -0.000001626 0.000013095 0.000000581 0.000007158 0.000040151 0.000081844 0.000022985 0.000013625 -0.000041041 -0.000002506 0.000059059 0.000054628 0.000000571 -0.000009286 0.000028005 0.000007424 -0.000014260 -0.000010773 -0.000047132 -0.000081846 0.000095227 0.000001333 -0.000033768 -0.000031575 -0.000005713 -0.000006701 -0.000019041 0.000004090 0.000025765 -0.000050430 0.000021965 0.000018524 0.000017461 0.000002992 -0.000006485 -0.000004354 0.000070127 -0.000121060 -0.000014752 -0.000022442 -0.000002347 0.000018248 -0.000090516 -0.000001788 0.000017371 0.000007269 -0.000011860 -0.000202300 -0.000046063 -0.000000019 -0.000025545 0.000024572 0.000010516 -0.000040197 0.000014764 0.000008756 0.000004493 0.000023043 0.000000753 0.000000491 0.000004385 0.000000941 0.000003176 0.000007335 0.000003101 -0.000007675 -0.000006638 -0.000005396 0.000000197 -0.000011891 0.000014524 0.000001536 0.000010765 -0.000003343 -0.000003441 -0.000006357 0.000011355 0.000024519 0.000004884 -0.000002116 0.000003552 -0.000010226 -0.000002440 0.000009304 -0.000004514 -0.000004741 0.000009069 -0.000001709 -0.000000577 -0.000004431 -0.000003249 -0.000001267 0.000003305 -0.000008165 -0.000002398 0.000001737 0.000005410 256.16879999999986 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000069502 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25991.inp" -scrdir="/scratch/" chk=000069502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069502 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000049 0.047553 0.015058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.603903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.9048239343 228 536 228 71 71 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 34 34 34 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855139 0.000000 2.972794 2.731573 0.000000 7.163614 2.308828 4.816468 0.000000 3.668128 3.783403 4.327105 5.615839 0.000000 2.332277 4.189740 3.772331 6.328413 1.416275 0.000000 4.189702 2.487911 3.784736 4.187533 1.430093 2.421661 0.000000 4.888443 5.075814 5.852419 6.604243 1.525444 2.563039 2.588294 0.000000 1.402811 3.625884 2.447097 5.920894 2.482391 1.432813 2.799617 3.885474 0.000000 3.714757 1.406526 2.459861 3.600878 2.480365 2.784433 1.430856 3.894738 2.372472 0.000000 2.498338 2.361764 1.387629 4.667914 2.939480 2.496490 2.511272 4.464807 1.402233 1.415408 0.000000 2.313016 5.600566 4.728389 7.778104 2.643703 1.460255 3.852571 3.221812 2.298513 4.205725 3.654144 0.000000 5.638767 2.821524 4.897383 3.666591 2.543116 3.789697 1.450680 3.055327 4.244560 2.441338 3.779637 5.160342 0.000000 5.749615 5.629473 6.598984 6.933144 2.542669 3.532101 3.288183 1.524713 4.763451 4.584211 5.250578 4.109290 3.425476 0.000000 1.420413 5.866949 4.334935 8.153024 3.682610 2.283295 4.629329 4.526972 2.244222 4.569770 3.610907 1.375657 6.044578 5.377770 0.000000 7.096732 6.410019 7.736415 7.335600 3.734624 4.855676 4.205341 2.595016 6.056192 5.554869 6.406434 5.450491 3.882438 1.364615 6.736829 0.000000 6.439447 2.457161 5.045661 2.437341 3.800852 4.897684 2.478354 4.433895 5.043966 2.813282 4.224320 6.330066 1.378584 4.702602 7.062805 4.997683 0.000000 6.187901 1.460938 4.187810 1.244443 4.376933 5.147755 2.947250 5.368719 4.875600 2.506429 3.738296 6.605638 2.493783 5.748765 7.072764 6.236760 1.459677 0.000000 8.035227 7.297817 8.628109 8.066327 4.942113 5.943789 5.317393 3.969718 7.055159 6.544278 7.369320 6.463514 4.943411 2.507125 7.674911 1.520780 5.875172 7.060963 0.000000 7.994763 6.878321 8.478630 7.524944 4.414681 5.671057 4.734700 3.167468 6.883541 6.146272 7.141449 6.324383 4.101475 2.557907 7.653918 1.519279 5.100036 6.488712 2.557252 0.000000 4.785525 5.901660 6.277523 7.582342 2.147076 2.627209 3.459977 1.107324 4.052610 4.618498 4.916498 2.754440 4.111024 2.155386 4.124055 3.208394 5.484571 6.340514 4.501742 3.760015 0.000000 5.632700 5.229621 6.329022 6.501722 2.171649 3.339287 2.839816 1.105425 4.559218 4.206962 4.964704 4.068990 2.913058 2.174987 5.343759 2.753854 4.226561 5.307282 4.262834 2.750603 1.763024 0.000000 3.357756 6.472679 5.800621 8.562330 3.098281 2.288379 4.469368 3.148278 3.358291 5.066166 4.675399 1.087877 5.626656 3.939322 2.194965 5.198634 6.897944 7.353357 6.190832 6.040789 2.365426 3.982975 0.000000 6.270913 3.915311 5.890593 4.565506 2.781994 4.177536 2.195236 2.698481 4.922355 3.435253 4.687439 5.397912 1.093887 2.874850 6.458275 3.039408 2.136561 3.474116 4.179148 3.045995 3.779851 2.346777 5.660541 0.000000 5.402871 5.714141 6.386080 7.160865 2.771691 3.427072 3.550531 2.216773 4.545167 4.633213 5.106530 3.874481 3.929849 1.100186 5.021241 2.116982 5.132534 5.995709 2.675692 3.532836 2.635084 3.118295 3.757461 3.608088 0.000000 2.117778 6.860836 5.079088 9.161606 4.747803 3.361495 5.715301 5.488282 3.242185 5.603773 4.547340 2.267060 7.130775 6.292157 1.086506 7.639901 8.142882 8.110202 8.520457 8.579206 4.961976 6.307109 2.761739 7.528392 5.878847 0.000000 7.520989 3.433384 6.095651 2.701362 4.703152 5.893539 3.477560 5.094960 6.122165 3.905631 5.315204 7.299007 2.163595 5.206827 8.099683 5.224919 1.092823 2.165267 5.992220 5.107002 6.171971 4.742931 7.790247 2.486480 5.725762 9.183751 0.000000 3.944167 2.208497 0.995194 4.020562 4.741605 4.446584 3.912247 6.247278 3.251969 2.484316 1.950098 5.549541 4.782078 6.929187 5.276454 7.958098 4.656563 3.582458 8.819380 8.622593 6.805912 6.620819 6.597194 5.842980 6.777686 6.058266 5.640535 0.000000 7.635231 7.253098 8.329098 8.187107 4.922278 5.729004 5.358788 4.152973 6.758364 6.451832 7.127153 6.160777 5.210745 2.630536 7.272040 2.186696 6.147867 7.176577 1.103407 3.515297 4.613610 4.697270 5.925730 4.633283 2.323621 8.063638 6.395351 8.573052 0.000000 8.836979 8.349371 9.627796 9.111268 5.776341 6.730399 6.278034 4.626777 7.926934 7.551847 8.340961 7.090378 5.909042 3.247245 8.340745 2.179357 6.868736 8.103082 1.108092 2.823856 4.975849 4.843847 6.667707 5.062538 3.460157 9.123207 6.931784 9.858013 1.790417 0.000000 8.631331 7.266762 8.872500 7.724640 5.446513 6.554317 5.544666 4.624285 7.552662 6.711271 7.673992 7.245799 4.921947 3.239358 8.420454 2.178915 5.628259 6.834024 1.108334 2.836621 5.319277 4.787252 7.083053 4.162282 3.448522 9.317159 5.572930 8.943080 1.790103 1.776654 0.000000 7.587813 6.489144 8.059048 7.205747 3.993416 5.263078 4.317922 2.773257 6.465880 5.733024 6.719854 5.952408 3.729796 2.745510 7.273129 2.206625 4.777655 6.144187 3.528488 1.102873 3.348487 2.026005 5.710014 2.700079 3.835417 8.212755 4.853382 8.211119 4.375247 3.857094 3.840107 0.000000 8.649742 6.906797 8.793655 7.212806 5.014150 6.354177 5.038496 3.975755 7.448710 6.382791 7.517107 7.161858 4.118407 3.303669 8.448699 2.173587 4.859180 6.296380 2.792257 1.108296 4.718677 3.506030 6.981749 3.049314 4.190222 9.417468 4.643274 8.816679 3.816065 3.124624 2.618597 1.791080 0.000000 8.751766 7.960139 9.460258 8.624688 5.277150 6.436307 5.751475 3.888183 7.728054 7.174955 8.102069 6.903823 5.192144 3.257080 8.266314 2.169986 6.198899 7.591957 2.846835 1.107947 4.232087 3.488529 6.462723 4.138349 4.153593 9.122581 6.170842 9.653556 3.846307 2.664686 3.237037 1.780679 1.773611 0.000000 C16H14O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,14,8,13,17,12,15,16,5,7,6,18,11,9,10,4,3,1,2/E:(1,2)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s9s10;s6;s7;s8;s1s12;s14;s13;s2s4s17;s16;s16;s8;s8;s12;s13;s14;s15;s17;s3;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3763828 0.2820962 0.1713257 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= 57078 LenC2= 9747 LenP2D= 31686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.457812246058 -917.543468933993 -0.085656687935 -917.562740458068 -0.019271524076 -917.188336704791 0.374403753277 -917.782845127799 -0.594508423007 -917.790935540501 -0.008090412703 -917.804649807026 -0.013714266524 -917.806029661248 -0.001379854223 -917.806063044866 -0.000033383618 -917.806077218793 -0.000014173927 -917.806071437349 0.000005781444 -917.806070747538 0.000000689811 -917.806071760880 -0.000001013343 -917.806071806292 -0.000000045412 -917.806071889276 -0.000000082984 -917.806071891660 -0.000000002384 -917.806071891741 -0.000000000081 -917.806071891768 -0.000000000026 -917.806071891750 0.000000000017 -917.806071892 19 9.134739265755e+02 -5.080538354545e+03 1.779353532143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789165. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 9.11D+02 1.93D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.59D+02 2.43D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.95D+00 1.37D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.27D-03 2.76D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.26D-07 4.58D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.15D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.09D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.969 14.054 271.214 -13.004 1.687 101.599 448.428 33.281 607.902 -52.861 8.921 165.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3059.800S Sat Jun 3 12:13:18 2017 -18.84084 -18.83372 -18.80586 -18.76545 -10.04020 -9.99130 -9.99061 -9.98165 -9.97454 -9.94915 -9.94402 -9.94016 -9.93737 -9.93611 -9.92741 -9.92243 -9.92163 -9.90658 -9.90383 -9.89722 -1.03110 -1.02332 -0.98707 -0.95300 -0.81284 -0.76381 -0.75335 -0.74362 -0.71363 -0.69858 -0.66161 -0.63590 -0.61886 -0.60547 -0.59775 -0.57027 -0.54350 -0.51484 -0.50901 -0.49889 -0.47711 -0.46461 -0.44258 -0.43110 -0.42822 -0.41761 -0.40940 -0.40781 -0.40383 -0.39619 -0.39178 -0.38460 -0.37232 -0.36237 -0.36044 -0.34994 -0.34726 -0.34044 -0.33648 -0.32829 -0.32601 -0.32329 -0.31160 -0.31121 -0.30248 -0.28204 -0.25065 -0.24012 -0.22014 -0.21526 -0.19488 -0.10899 -0.06395 -0.03784 -0.02035 -0.00517 0.00863 0.03596 0.05691 0.06484 0.08147 0.08540 0.09013 0.09407 0.10028 0.10135 0.11264 0.11559 0.11955 0.12578 0.13442 0.13988 0.15166 0.15423 0.15877 0.16460 0.17239 0.17435 0.18474 0.19301 0.20013 0.20489 0.21435 0.22590 0.23081 0.23523 0.24299 0.25022 0.25172 0.26027 0.26470 0.26744 0.28672 0.29119 0.29461 0.30025 0.30289 0.30468 0.31259 0.31872 0.32045 0.32723 0.33315 0.33900 0.35135 0.35457 0.36290 0.36738 0.36916 0.37292 0.37876 0.38232 0.38633 0.39393 0.40022 0.41618 0.42104 0.43153 0.44396 0.45328 0.46097 0.46771 0.47681 0.48519 0.49340 0.49816 0.51752 0.52895 0.53919 0.54665 0.57846 0.58900 0.59935 0.60463 0.61486 0.63531 0.64490 0.65673 0.66929 0.67927 0.70374 0.72519 0.73996 0.74411 0.76216 0.78306 0.79045 0.81437 0.83313 0.83930 0.85960 0.86174 0.87258 0.89570 0.90585 0.93288 0.94650 0.95382 0.96495 0.98307 0.98773 1.00747 1.02360 1.04629 1.05809 1.06473 1.07464 1.09254 1.10343 1.10964 1.13055 1.13221 1.15701 1.16679 1.19812 1.20932 1.22927 1.24676 1.26810 1.31596 1.32098 1.36176 1.38627 1.42835 1.65755 1.72308 1.74240 1.79728 22.24033 22.41023 22.42830 22.45452 22.50286 22.55105 22.57575 22.59566 22.63132 22.63705 22.65948 22.69105 22.71758 22.72360 22.73306 22.81006 41.48805 41.51218 41.53552 41.54539 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.205511 -0.294618 -0.387485 -0.195908 0.380799 0.088100 0.340976 -0.656640 0.046758 0.018882 -0.100767 -0.374895 -0.276390 -0.289468 -0.177476 0.371773 -0.327269 0.128205 -0.781238 -0.798754 0.230610 0.222419 0.263914 0.269202 0.241229 0.268609 0.250355 0.395849 0.231985 0.218456 0.219775 0.224956 0.221046 0.232521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.205511 -0.294618 0.008364 -0.195908 0.380799 0.088100 0.340976 -0.203611 0.046758 0.018882 -0.100767 -0.110982 -0.007188 -0.048239 0.091133 0.371773 -0.076914 0.128205 -0.111023 -0.120230 0.00000 2.23207728e+00 -1.43183542e+00 -4.40735708e-01 2.30969420e+02 1.40535932e+01 2.71213949e+02 -1.30044351e+01 1.68720650e+00 1.01599144e+02 -5.8018 -0.0007 0.0002 0.0004 3.3667 5.6220 27.1573 35.9555 55.4446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9938 35.8778 55.4268 70.0896 107.5600 137.3745 147.6706 169.0866 184.9507 191.2884 198.6407 211.3909 254.2508 279.0663 299.2022 310.4069 359.5918 377.2312 389.7259 404.9205 435.3136 442.7206 479.4692 496.9120 506.7586 540.9246 565.6721 576.0153 617.4316 625.2641 647.7254 677.0704 703.7424 731.4076 751.0946 757.3295 784.7575 808.4682 835.1971 848.7069 852.6433 864.4903 917.6671 948.3036 960.4350 972.3940 983.0735 994.3829 996.3646 1025.7426 1041.9164 1081.4258 1081.6939 1107.0760 1118.3597 1135.9369 1175.1388 1194.7111 1226.4997 1241.8326 1250.2712 1283.3060 1308.0081 1336.7554 1355.2580 1379.0424 1390.8229 1402.2776 1416.7913 1449.2796 1455.4409 1458.6105 1465.7680 1471.2281 1473.7152 1481.1827 1527.5460 1588.4002 1607.1926 1647.5225 1688.8322 1690.4603 2961.1782 2965.3798 2985.5058 3032.9859 3035.7236 3037.5476 3080.8775 3085.5054 3092.7355 3159.6971 3187.4556 3223.5270 3267.7942 3504.6661 3.7852 3.9069 3.3413 8.0411 4.3869 1.0824 3.9264 2.0899 3.3605 4.1987 4.7004 3.0723 4.1394 4.5562 4.9667 2.0688 8.5339 4.5349 3.1461 6.6113 4.3576 2.5034 6.3016 2.4031 1.3042 4.4184 4.5875 6.0797 5.6588 5.1846 5.2299 6.0742 5.4307 7.5132 1.6339 2.5671 3.1118 2.8297 1.6531 5.0335 2.0777 1.3995 4.1315 1.3967 2.8519 3.5443 1.3971 1.2752 3.2377 2.2093 3.5585 2.3858 2.1756 2.4637 2.0250 2.1456 1.3704 1.5145 1.8675 2.0033 1.6962 1.4002 3.0824 2.2842 1.4287 3.2367 1.2819 1.2244 5.3071 5.3906 1.0548 5.8830 1.0607 1.0825 1.0671 1.0842 5.7208 8.4093 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