Gaussian 09 GINC-KIMIK2074 CBGUSER 000156353 EM64L-G09RevD.01 31-Aug-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29722.inp" -scrdir="/scratch/" chk=000156353.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 000156353 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 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 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 3 5 11 14 4 7 8 9 17 6 10 9 12 18 19 20 21 22 23 24 11 25 13 13 26 28 15 16 27 29 30 31 32 33 34 1.444 1.3663 1.3607 1.4269 1.5107 1.5333 1.5332 1.3346 1.0873 1.3964 1.3974 1.4526 1.4 1.0965 1.0967 1.0956 1.0967 1.0964 1.0956 1.0834 1.3942 1.087 1.3931 1.3957 1.0874 1.0865 1.5211 1.5211 1.0986 1.0943 1.0947 1.0956 1.0942 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 1 1 1 4 4 7 3 3 9 1 1 6 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 6 5 5 11 2 2 10 6 6 13 11 11 12 2 2 2 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 14 4 7 8 7 8 8 9 17 17 6 10 10 9 12 12 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 11 25 25 10 13 13 13 26 26 12 28 28 15 16 27 16 27 27 29 30 31 30 31 31 32 33 34 33 34 34 119.2287 117.0863 115.9906 106.3078 106.299 109.2012 109.2202 109.6649 123.1009 118.1044 118.7947 123.6445 116.2187 120.1368 119.805 119.5133 120.6817 110.8685 110.8508 112.043 106.2869 108.289 108.2834 110.8496 110.8686 112.0431 106.2829 108.2844 108.2928 118.2302 121.6087 120.161 120.1263 119.3868 120.4841 120.019 120.038 119.943 120.2413 120.7752 118.9835 120.0393 120.3271 119.6336 109.2108 109.2249 111.1927 111.8754 108.1663 107.1711 111.301 110.9348 110.8122 108.4667 108.587 106.5795 111.4104 110.4144 110.8975 108.601 108.691 106.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 14 14 11 11 11 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 17 17 1 1 10 10 1 1 6 6 5 5 12 12 5 5 9 9 5 5 25 25 2 2 10 10 6 6 26 26 2 2 2 16 16 16 27 27 27 2 2 2 15 15 15 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 5 5 11 11 14 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 7 8 6 10 10 13 15 16 27 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 24 6 24 9 12 9 12 11 25 11 25 4 24 4 24 13 26 13 26 2 13 2 13 12 28 12 28 11 28 11 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 0.0131 -121.5787 121.6228 -0.0128 179.9945 -60.0261 119.9972 118.6778 -118.681 -0.6109 0.0011 179.987 120.0396 -59.9745 -120.0403 59.9456 -54.8242 62.9749 -175.9345 179.3458 -62.8551 58.2356 59.7 177.4991 -61.4102 -62.9772 54.8162 175.9315 62.8587 -179.3479 -58.2325 -177.5071 -59.7137 61.4016 -0.0154 179.9903 179.9988 0.0045 -0.002 -179.9848 179.9904 0.0075 179.9894 0.5988 -0.0035 -179.3941 0.0162 -179.9895 179.9988 -0.0068 -0.0032 -179.9987 -179.986 0.0185 -179.9816 -0.0049 -0.5978 179.3789 179.9859 -0.0532 0.0091 179.9701 -0.0051 -179.9663 179.9905 0.0293 179.7969 -59.3279 58.8527 58.7559 179.6311 -62.1882 -59.0557 61.8195 -179.9999 -179.9397 59.2955 -58.7304 -58.9069 -179.6717 62.3024 59.4982 -61.2666 -179.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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= 8778 NPrTT= 44346 LenC2= 7944 LenP2D= 26158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00311 0.00329 0.00355 0.00410 0.00439 0.01368 0.01644 0.01873 0.02016 0.02079 0.02106 0.02145 0.02156 0.02166 0.02218 0.02326 0.02413 0.03028 0.03777 0.04414 0.05174 0.05559 0.05590 0.05600 0.05634 0.05652 0.05692 0.05740 0.05763 0.06662 0.07746 0.08126 0.13376 0.14284 0.15428 0.15661 0.15689 0.15957 0.15998 0.15999 0.16000 0.16004 0.16016 0.16024 0.16038 0.16065 0.16082 0.16137 0.16215 0.16483 0.17283 0.17926 0.18208 0.21514 0.22277 0.22871 0.23407 0.24221 0.24868 0.26563 0.29073 0.29361 0.29639 0.30358 0.31832 0.32511 0.34028 0.34044 0.34076 0.34078 0.34151 0.34183 0.34193 0.34204 0.34220 0.34310 0.34386 0.34536 0.34885 0.35084 0.35143 0.35200 0.35553 0.35884 0.37783 0.38413 0.39953 0.42030 0.43787 0.46194 0.47355 0.48696 0.49101 0.52341 0.59736 RFO step: Lambda=-1.42296139D-08. 1 2 0.00056649 0.00000026 0.00000473 0.00000473 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.86729 2.65035 2.64762 2.81875 2.87960 2.90448 2.92510 2.57729 2.07134 2.69349 2.66455 2.76520 2.68286 2.08542 2.08408 2.08828 2.08622 2.08785 2.08900 2.07263 2.67936 2.06459 2.68607 2.65390 2.07251 2.06615 2.90859 2.89489 2.09664 2.08932 2.08491 2.08695 2.08819 2.08469 2.08654 2.05626 2.08975 1.93029 1.81159 1.86905 1.96055 1.93421 1.95239 2.11561 2.04049 2.12618 2.11625 2.03875 2.12625 2.06121 2.05498 2.16507 1.92266 1.92823 1.92328 1.89525 1.89519 1.89855 1.92790 1.92369 1.92553 1.90120 1.88663 1.89814 2.10771 2.10806 2.06702 2.07656 2.06153 2.14509 2.17677 2.00620 2.10014 2.12144 2.07597 2.08574 2.08683 2.07024 2.12604 1.92238 1.83014 1.89136 1.97218 1.93095 1.91288 1.92277 1.95125 1.91812 1.88913 1.89193 1.88925 1.92459 1.93108 1.92431 1.89732 1.89508 1.89060 -0.64685 -2.75313 1.46241 0.43022 -2.77715 0.03907 -3.11549 1.36557 -2.79073 -0.74894 0.48357 -2.70296 2.49862 -0.68790 -1.58650 1.51016 -0.99678 1.09719 -3.08751 -3.08252 -0.98855 1.10993 1.01250 3.10647 -1.07823 -1.08508 1.01675 3.11324 1.02169 3.12352 -1.06318 -3.05888 -0.95705 1.13944 -0.08466 3.08751 3.10409 -0.00693 0.00971 3.08750 -3.06278 0.01501 -3.09031 0.05143 -0.01491 3.12683 -0.19008 2.92164 3.01967 -0.15180 -0.00122 -3.13507 3.07244 -0.06140 3.12894 0.00096 -0.01281 -3.14078 -3.11690 0.01113 0.01235 3.14038 -0.01221 -3.13979 3.12159 -0.00599 -3.13611 -1.03479 1.06353 1.10679 -3.07507 -0.97675 -1.04544 1.05588 -3.12898 3.13314 1.03351 -1.05755 -1.05603 3.12753 1.03646 1.10616 -0.99346 -3.08453 0.00004 -0.00003 0.00002 0.00000 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00001 0.00011 -0.00009 -0.00014 -0.00003 -0.00008 0.00005 -0.00002 -0.00001 -0.00008 0.00007 0.00001 -0.00006 -0.00012 -0.00003 -0.00005 0.00003 0.00001 -0.00006 -0.00004 0.00001 0.00003 0.00078 0.00077 0.00076 0.00077 0.00076 0.00075 0.00070 0.00069 0.00067 -0.00046 -0.00040 -0.00042 -0.00046 -0.00041 -0.00043 -0.00040 -0.00035 -0.00037 2.86753 2.65030 2.64767 2.81885 2.87956 2.90443 2.92505 2.57730 2.07134 2.69351 2.66459 2.76519 2.68287 2.08542 2.08408 2.08828 2.08622 2.08784 2.08899 2.07263 2.67935 2.06457 2.68609 2.65388 2.07252 2.06615 2.90859 2.89488 2.09663 2.08932 2.08491 2.08694 2.08819 2.08468 2.08654 2.05616 2.08978 1.93032 1.81151 1.86890 1.96064 1.93429 1.95240 2.11558 2.04053 2.12617 2.11629 2.03873 2.12623 2.06123 2.05499 2.16505 1.92266 1.92825 1.92328 1.89527 1.89516 1.89855 1.92790 1.92368 1.92554 1.90121 1.88662 1.89812 2.10772 2.10805 2.06702 2.07657 2.06149 2.14512 2.17686 2.00612 2.10014 2.12144 2.07597 2.08575 2.08684 2.07023 2.12604 1.92235 1.83013 1.89130 1.97224 1.93096 1.91290 1.92283 1.95123 1.91810 1.88910 1.89194 1.88926 1.92461 1.93102 1.92439 1.89730 1.89506 1.89061 -0.64689 -2.75324 1.46239 0.43014 -2.77717 0.03979 -3.11470 1.36460 -2.79164 -0.74986 0.48367 -2.70280 2.49869 -0.68777 -1.58627 1.51044 -0.99645 1.09755 -3.08715 -3.08223 -0.98822 1.11026 1.01260 3.10661 -1.07809 -1.08514 1.01670 3.11317 1.02162 3.12346 -1.06326 -3.05876 -0.95692 1.13955 -0.08469 3.08753 3.10400 -0.00697 0.00982 3.08756 -3.06274 0.01500 -3.09039 0.05146 -0.01492 3.12694 -0.19017 2.92151 3.01964 -0.15187 -0.00117 -3.13509 3.07243 -0.06148 3.12900 0.00097 -0.01287 -3.14090 -3.11692 0.01109 0.01238 3.14039 -0.01227 -3.13983 3.12160 -0.00596 -3.13533 -1.03402 1.06429 1.10756 -3.07431 -0.97600 -1.04474 1.05657 -3.12830 3.13269 1.03312 -1.05797 -1.05650 3.12712 1.03603 1.10576 -0.99381 -3.08490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.002609 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.667945e-08 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 3 5 11 14 4 7 8 9 17 6 10 9 12 18 19 20 21 22 23 24 11 25 13 13 26 28 15 16 27 29 30 31 32 33 34 1.5173 1.4025 1.4011 1.4916 1.5238 1.537 1.5479 1.3638 1.0961 1.4253 1.41 1.4633 1.4197 1.1036 1.1028 1.1051 1.104 1.1048 1.1055 1.0968 1.4179 1.0925 1.4214 1.4044 1.0967 1.0934 1.5392 1.5319 1.1095 1.1056 1.1033 1.1044 1.105 1.1032 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 11 1 1 1 4 4 7 3 3 9 1 1 6 5 5 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 6 5 5 11 2 2 10 6 6 13 11 11 12 2 2 2 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 14 4 7 8 7 8 8 9 17 17 6 10 10 9 12 12 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 11 25 25 10 13 13 13 26 26 12 28 28 15 16 27 16 27 27 29 30 31 30 31 31 32 33 34 33 34 34 117.815 119.7339 110.5972 103.7966 107.0888 112.3312 110.822 111.8635 121.2155 116.9113 121.8213 121.252 116.8117 121.8249 118.0988 117.7418 124.0495 110.1601 110.4797 110.1959 108.59 108.5863 108.7791 110.4602 110.2194 110.3249 108.9307 108.0957 108.7551 120.7631 120.7828 118.4317 118.9783 118.1172 122.9045 124.7195 114.947 120.3293 121.5498 118.9443 119.5044 119.5666 118.6158 121.8128 110.1442 104.8591 108.3667 112.9977 110.6353 109.5997 110.1668 111.7986 109.9004 108.239 108.3997 108.2458 110.2711 110.6426 110.2551 108.7082 108.5801 108.3235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 14 14 11 11 11 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 17 17 1 1 10 10 1 1 6 6 5 5 12 12 5 5 9 9 5 5 25 25 2 2 10 10 6 6 26 26 2 2 2 16 16 16 27 27 27 2 2 2 15 15 15 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 5 5 11 11 14 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 7 8 6 10 10 13 15 16 27 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 24 6 24 9 12 9 12 11 25 11 25 4 24 4 24 13 26 13 26 2 13 2 13 12 28 12 28 11 28 11 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -37.0619 -157.7425 83.7897 24.6499 -159.1192 2.2383 -178.5043 78.2412 -159.897 -42.9113 27.7063 -154.8681 143.1605 -39.4139 -90.8996 86.526 -57.111 62.8646 -176.9013 -176.6152 -56.6395 63.5945 58.0123 177.9879 -61.778 -62.1705 58.2554 178.3754 58.5385 178.9643 -60.9156 -175.2609 -54.8351 65.2849 -4.8507 176.9014 177.8511 -0.3968 0.5561 176.9009 -175.4846 0.8602 -177.0617 2.9465 -0.854 179.1542 -10.8906 167.3977 173.0142 -8.6974 -0.0701 -179.6262 176.038 -3.5181 179.2748 0.0549 -0.7338 -179.9537 -178.5849 0.6379 0.7078 179.9307 -0.6996 -179.8968 178.854 -0.3432 -179.6861 -59.2892 60.936 63.4144 -176.1887 -55.9634 -59.8992 60.4976 -179.2771 179.5158 59.216 -60.5932 -60.5061 179.1942 59.3849 63.3785 -56.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732395 0.000000 1.444048 6.046728 0.000000 2.505880 6.347255 1.510689 0.000000 1.366256 3.661247 2.424601 2.778148 0.000000 2.435280 4.158937 2.846712 2.392694 1.396393 0.000000 2.383202 6.868063 1.533275 2.481272 3.447486 3.934221 0.000000 2.382989 6.868012 1.533183 2.481490 3.447620 3.934513 2.506741 0.000000 2.877977 5.611473 2.503074 1.334582 2.465000 1.452561 3.534932 3.535142 0.000000 2.346548 2.386109 3.680833 4.175507 1.397383 2.421147 4.543480 4.543554 3.748035 0.000000 3.634078 1.360715 4.842501 5.017431 2.419115 2.798222 5.744617 5.744742 4.250763 1.394195 0.000000 3.692211 3.658303 4.246062 3.673401 2.415805 1.400020 5.279137 5.279387 2.478984 2.787675 2.415669 0.000000 4.154981 2.385367 5.068093 4.816834 2.790891 2.424141 6.050518 6.050678 3.757187 2.413156 1.393078 1.395743 0.000000 5.158640 1.426908 6.523307 6.993531 4.289085 4.973352 7.063974 7.444081 6.387549 2.978540 2.378187 4.630322 3.454317 0.000000 5.616134 2.403773 7.051798 7.770189 5.015348 5.955484 7.562021 7.753153 7.345256 3.644665 3.418796 5.812601 4.682916 1.521087 0.000000 6.494870 2.404001 7.791940 8.099432 5.517161 5.957125 8.274994 8.815899 7.350036 4.307669 3.419030 5.340901 4.082579 1.521109 2.520244 0.000000 3.485332 7.420892 2.238771 1.087335 3.865281 3.385840 2.830788 2.830889 2.088385 5.262663 6.082594 4.562026 5.792660 8.067277 8.850576 9.145616 0.000000 2.600084 6.988462 2.179689 3.445022 3.838340 4.624344 1.096502 2.755773 4.456810 4.697841 6.004812 5.950047 6.535892 7.044483 7.336678 8.324582 3.846754 0.000000 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AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891415 0.000000 1.517303 6.206541 0.000000 2.500202 6.499348 1.523820 0.000000 1.402503 3.753990 2.501034 2.842835 0.000000 2.464307 4.245898 2.904414 2.458214 1.425335 0.000000 2.403500 7.288158 1.536984 2.542469 3.692792 4.244072 0.000000 2.465462 6.539392 1.547898 2.528813 3.198395 3.599060 2.555433 0.000000 2.843663 5.706349 2.517191 1.363846 2.477386 1.463281 3.736072 3.352601 0.000000 2.395655 2.497228 3.752824 4.252407 1.410020 2.477765 4.794855 4.236784 3.788584 0.000000 3.695512 1.401058 4.919616 5.112625 2.436314 2.848766 6.079480 5.334527 4.308747 1.417859 0.000000 3.733990 3.677920 4.312258 3.772323 2.435373 1.419709 5.658416 4.846751 2.546195 2.830396 2.441861 0.000000 4.219528 2.379767 5.146454 4.922132 2.818758 2.464621 6.443526 5.588718 3.826365 2.462947 1.421408 1.404384 0.000000 5.187401 1.491618 6.613892 7.202717 4.360139 5.214325 7.502177 6.883711 6.635095 2.951659 2.502178 4.941206 3.766389 0.000000 5.359193 2.485004 6.657311 7.420685 4.682927 5.623498 7.588066 6.584244 6.990627 3.378014 3.198648 5.486079 4.430791 1.539162 0.000000 6.635963 2.396586 8.084867 8.602353 5.771854 6.509509 8.932725 8.409095 7.946260 4.380682 3.702545 6.041417 4.738271 1.531908 2.560891 0.000000 3.465206 7.581497 2.243977 1.096106 3.933002 3.467902 2.758597 3.079427 2.153597 5.341746 6.190552 4.691846 5.922043 8.292848 8.504395 9.685998 0.000000 2.604076 7.321435 2.179286 3.493829 4.002290 4.843455 1.103554 2.789080 4.592947 4.860574 6.238589 6.222659 6.820801 7.317685 7.283255 8.744979 3.818780 0.000000 2.658902 7.325378 2.182823 2.777005 3.834784 4.328123 1.102849 3.513404 3.812169 4.900387 6.133486 5.690286 6.470178 7.563465 7.860570 8.909228 2.947448 1.791672 0.000000 3.390988 8.272034 2.180877 2.828353 4.596788 4.943364 1.105068 2.820435 4.169023 5.780616 7.021864 6.357976 7.269423 8.537432 8.556462 9.987278 2.629685 1.793432 1.795025 0.000000 2.726801 5.965322 2.193043 2.772834 2.955998 3.171760 3.510866 1.103979 3.158572 3.890279 4.777009 4.215942 4.912681 6.441381 6.081896 7.951783 3.473915 3.780209 4.350840 3.843408 0.000000 2.690650 6.626012 2.190613 3.487719 3.590092 4.321865 2.768882 1.104840 4.304257 4.357086 5.562633 5.531866 6.063601 6.731563 6.278819 8.259077 4.047976 2.545522 3.780483 3.124149 1.797458 0.000000 3.440535 7.581097 2.192420 2.790372 4.181898 4.350950 2.853772 1.105453 3.780355 5.300984 6.345694 5.584899 6.465734 7.974801 7.646163 9.498953 2.951420 3.206565 3.859431 2.672432 1.788552 1.796687 0.000000 3.926235 6.309263 3.522675 2.143393 3.454956 2.207345 4.623900 4.286122 1.096790 4.664206 4.948508 2.793112 4.184722 7.381027 7.814706 8.604806 2.503144 5.561796 4.607692 4.911970 4.032116 5.298998 4.541129 0.000000 2.574316 2.819139 4.034579 4.847227 2.152622 3.448569 4.829901 4.445497 4.628689 1.092533 2.210650 3.922149 3.470662 2.681838 2.956129 4.144854 5.905902 4.651192 4.959826 5.868525 4.260668 4.296486 5.547310 5.582717 0.000000 4.629061 4.544925 4.966332 4.129003 3.430249 2.173814 6.310153 5.477150 2.782074 3.927066 3.435100 1.096728 2.166149 5.899548 6.456001 6.891621 4.878105 6.991415 6.316205 6.888495 4.813571 6.282594 6.063123 2.587593 5.018735 0.000000 4.646914 2.121046 6.140687 6.823244 4.026991 5.055007 6.849358 6.575291 6.391750 2.670372 2.672859 5.024753 4.036079 1.109494 2.191720 2.172096 7.888096 6.613351 6.822758 7.922306 6.303099 6.376411 7.678760 7.203266 2.144321 6.046067 0.000000 5.312059 2.554966 6.219063 5.908562 3.911821 3.463111 7.527775 6.612049 4.728983 3.442276 2.168981 2.187830 1.093362 4.045558 4.772230 4.715142 6.866494 7.913951 7.532084 8.338339 5.869176 7.093006 7.458378 4.914768 4.366454 2.521007 4.513276 0.000000 5.909447 3.445184 7.222660 8.135538 5.438655 6.512990 7.992936 7.124263 7.832955 4.154869 4.177101 6.495159 5.475523 2.182838 1.105622 2.846093 9.201130 7.547671 8.269090 8.970576 6.734619 6.666735 8.183566 8.714142 3.491970 7.495820 2.533100 5.840432 0.000000 4.534049 2.758502 5.733383 6.561946 3.956210 4.951304 6.702854 5.539552 6.235775 2.818220 2.966623 5.008153 4.173281 2.201691 1.103285 3.522743 7.627739 6.399901 7.077940 7.624704 5.035896 5.216430 6.586973 7.114794 2.403314 6.006356 2.560244 4.709441 1.789748 0.000000 6.144601 2.743248 7.356857 8.009975 5.331934 6.081087 8.408731 7.163901 7.469160 4.082424 3.606142 5.741600 4.604134 2.178490 1.104365 2.783109 9.092074 8.161670 8.727364 9.334406 6.524849 6.920580 8.182455 8.210690 3.872559 6.606171 3.103327 4.735739 1.792438 1.788806 0.000000 7.154213 3.379261 8.627761 9.288605 6.454679 7.337285 9.354229 8.916216 8.747953 5.051821 4.598291 6.999469 5.743055 2.177336 2.822503 1.105020 10.367461 9.045991 9.340420 10.422098 8.534768 8.640748 10.016489 9.474339 4.599050 7.897809 2.534967 5.792067 2.660291 3.847937 3.134434 0.000000 6.810956 2.631764 8.274308 8.668785 5.909380 6.543083 9.074446 8.780893 7.946859 4.592094 3.840190 6.008257 4.727778 2.180660 3.515602 1.103172 9.726432 8.965473 8.920935 10.143677 8.365916 8.717483 9.864592 8.528856 4.467682 6.795440 2.497635 4.635482 3.848477 4.361141 3.795165 1.794453 0.000000 7.272377 2.638141 8.656187 9.093478 6.290928 6.881264 9.628569 8.862222 8.342581 4.928757 4.034224 6.240128 4.865449 2.176479 2.813069 1.104152 10.183001 9.484072 9.668190 10.649909 8.285997 8.755475 9.926851 8.933559 4.836338 6.994294 3.091073 4.637049 3.214893 3.809020 2.581702 1.793808 1.789419 0.000000 1.0689288 0.2760668 0.2379294 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= 194 194 194 194 194 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 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 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= 8778 NPrTT= 44346 LenC2= 7945 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.435903260950 -693.561356885682 -0.125453624732 -693.770925174883 -0.209568289202 -693.774087773691 -0.003162598807 -693.783302662505 -0.009214888815 -693.783904293313 -0.000601630808 -693.783924002385 -0.000019709072 -693.783930468104 -0.000006465719 -693.783901710725 0.000028757379 -693.783901910667 -0.000000199942 -693.783901910928 -0.000000000261 -693.783902032270 -0.000000121342 -693.783902038020 -0.000000005750 -693.783902038282 -0.000000000261 -693.783902038304 -0.000000000022 -693.783902038309 -0.000000000006 -693.783902038 16 6.913559087289e+02 -3.800938380322e+03 1.323404067958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20173841e-01 -1.11488833e-01 6.21286013e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007368086 -0.011057555 -0.002085120 0.019484770 0.016503736 -0.020633013 -0.038317498 -0.005611339 0.004254849 -0.014915206 -0.005201053 0.001445749 0.021667703 -0.003430426 -0.002682492 -0.009693397 0.024607551 0.003911187 0.002583165 -0.004990507 0.008450529 0.000157142 -0.003042051 -0.009627938 0.013354009 0.003709186 -0.001304727 -0.005591200 -0.012348382 0.000142185 -0.017877332 0.002493519 0.001900034 0.007346400 -0.000249166 -0.002630582 0.006175893 0.020569566 -0.000538938 0.018310346 -0.024025056 0.018114956 0.000436722 -0.004485372 -0.005720942 0.003780695 0.008203898 -0.000398633 -0.007561883 -0.005552769 0.000452826 0.000413293 -0.005581380 -0.003441978 0.001988303 0.004124479 0.003969559 -0.005586554 0.001601367 -0.000153146 0.001023144 0.004783552 -0.003393277 0.001153457 -0.006183841 0.002009698 -0.005295277 0.001365570 0.001856537 -0.000361384 0.007935371 0.000811100 -0.000035673 -0.004907481 -0.000982170 -0.003954436 0.004670517 0.001129082 -0.009282674 0.000392739 0.002666489 0.006109216 0.001467706 -0.000639465 0.003078187 -0.004191695 0.004442191 -0.005613594 -0.003760714 -0.001722536 0.005067920 0.002225197 -0.003423875 0.002511428 -0.004550903 0.004396929 -0.002308276 0.004770444 0.004393568 0.004384505 -0.000254707 -0.004968635 0.038317498 0.008796068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.806467614786 -693.806559063156 -0.000091448370 -693.806558845987 0.000000217169 -693.806650582762 -0.000091736775 -693.806649350862 0.000001231900 -693.806650974085 -0.000001623223 -693.806650961887 0.000000012198 -693.806650980411 -0.000000018524 -693.806650980790 -0.000000000379 -693.806650980869 -0.000000000079 -693.806650980894 -0.000000000025 -693.806650981 11 6.902613453533e+02 -3.774458998422e+03 1.310941252466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 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 -18.782136 -18.779013 -9.970176 -9.960933 -9.960921 -9.958258 -9.905284 -9.903690 -9.903204 -9.899468 -9.897207 -9.891832 -9.889861 -9.888402 -9.886340 -9.885463 -0.957394 -0.954050 -0.773054 -0.743008 -0.723579 -0.694984 -0.668364 -0.636940 -0.625320 -0.623563 -0.568924 -0.554756 -0.545688 -0.522436 -0.483262 -0.463339 -0.446335 -0.436263 -0.409065 -0.404497 -0.398277 -0.392089 -0.381076 -0.378247 -0.370128 -0.350376 -0.349690 -0.346669 -0.343565 -0.339567 -0.331073 -0.322201 -0.319740 -0.311663 -0.310158 -0.308132 -0.290047 -0.277639 -0.270244 -0.255036 -0.229660 -0.198099 -0.167150 -0.053091 -0.025843 0.022428 0.054799 0.063933 0.088953 0.095592 0.099374 0.106707 0.115294 0.120925 0.123999 0.129010 0.134315 0.136606 0.139471 0.150918 0.156649 0.166294 0.166838 0.169183 0.176477 0.178475 0.183451 0.188548 0.193047 0.197349 0.202534 0.208402 0.211439 0.222356 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15.960875 15.957138 15.954563 15.954701 15.953383 15.955049 15.955024 15.952970 15.954308 15.956202 15.956042 15.955666 15.955777 2.502707 2.480676 1.575990 1.584684 1.537498 1.566568 1.683878 1.679789 1.381108 1.356689 1.604042 1.630905 1.470678 1.520726 1.473559 1.327340 1.305170 1.452365 1.161051 1.324580 1.215239 1.201656 1.167298 1.244159 1.211665 1.257504 1.203623 1.073223 1.176500 1.147034 1.487137 1.370036 1.404456 1.397450 1.219800 1.395604 1.467096 1.595481 1.940144 1.877458 1.490008 1.696032 1.656789 1.578428 1.507866 1.633028 2.229611 2.134650 1.132334 1.298877 1.128286 1.276515 1.355690 1.318032 1.231288 1.233269 1.261913 1.388814 1.134139 0.955889 1.247841 1.340746 1.077035 1.319118 1.533782 1.177851 1.147933 1.069556 1.334328 1.548174 1.242834 1.231141 1.253098 1.434036 1.486082 1.348752 1.597069 1.305858 1.543930 1.798297 1.457330 1.376984 1.443306 1.465203 1.337174 1.384323 1.167873 1.201175 1.555528 1.457660 1.896673 1.847752 1.841862 1.662313 2.105370 1.997973 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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 -18.78214 -18.77901 -9.97018 -9.96093 -9.96092 -9.95826 -9.90528 -9.90369 -9.90320 -9.89947 -9.89721 -9.89183 -9.88986 -9.88840 -9.88634 -9.88546 -0.95739 -0.95405 -0.77305 -0.74301 -0.72358 -0.69498 -0.66836 -0.63694 -0.62532 -0.62356 -0.56892 -0.55476 -0.54569 -0.52244 -0.48326 -0.46334 -0.44634 -0.43626 -0.40907 -0.40450 -0.39828 -0.39209 -0.38108 -0.37825 -0.37013 -0.35038 -0.34969 -0.34667 -0.34357 -0.33957 -0.33107 -0.32220 -0.31974 -0.31166 -0.31016 -0.30813 -0.29005 -0.27764 -0.27024 -0.25504 -0.22966 -0.19810 -0.16715 -0.05309 -0.02584 0.02243 0.05480 0.06393 0.08895 0.09559 0.09937 0.10671 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 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 C 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 H 1S|2S|18 H 1S|2S|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 1.13237 0.85931 0.94454 0.92639 0.98931 1.18042 1.24659 0.20718 0.37528 0.43606 1.13234 0.85933 0.94375 0.91727 1.03578 1.10248 1.28733 0.24804 0.29477 0.45978 1.17456 0.81388 0.75101 0.49888 0.68651 0.90939 0.88282 -0.01377 0.02209 0.03679 1.17439 0.81410 0.74910 0.50908 0.93269 0.88618 0.78175 0.16340 -0.03309 0.25194 1.17443 0.81372 0.76845 0.37005 0.87723 0.85202 0.80343 -0.00563 0.01540 0.17564 1.17425 0.81400 0.74699 0.41643 0.91260 0.89072 0.83860 -0.09258 -0.26057 0.19178 1.17424 0.81427 0.72748 0.70087 0.90302 0.91122 0.90074 0.18142 0.21344 0.18991 1.17426 0.81426 0.72778 0.68752 0.92426 0.91585 0.86780 0.22630 0.21637 0.14147 1.17439 0.81404 0.75296 0.52297 0.90933 0.94238 0.76185 0.03062 0.17471 0.25432 1.17423 0.81407 0.73926 0.54319 0.89709 0.92554 0.84312 0.12202 0.19079 0.28783 1.17448 0.81401 0.77699 0.30531 0.76995 0.94176 0.81342 -0.02617 -0.13804 0.16628 1.17439 0.81404 0.75153 0.55289 0.92083 0.91932 0.77036 0.08895 0.15156 0.24418 1.17430 0.81412 0.74284 0.56712 0.92898 0.89677 0.81381 0.10946 0.13629 0.24919 1.17450 0.81409 0.74949 0.53494 0.89162 0.72252 0.91125 0.03693 0.04420 0.09065 1.17423 0.81433 0.72626 0.68682 0.93424 0.89849 0.88446 0.24135 0.18166 0.15210 1.17423 0.81430 0.72593 0.69625 0.86369 0.92395 0.92837 0.13095 0.20520 0.23085 0.51394 0.25767 0.50912 0.25989 0.50877 0.25172 0.50914 0.28935 0.50941 0.25044 0.50900 0.26396 0.50858 0.27773 0.51499 0.25017 0.51181 0.22656 0.51571 0.25207 0.51812 0.28158 0.51215 0.23884 0.50827 0.28048 0.51098 0.23918 0.50793 0.26483 0.50847 0.28816 0.50912 0.25562 0.50824 0.26706 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.297449 -0.280877 0.237832 -0.229567 0.155259 0.367802 -0.716606 -0.695858 -0.337556 -0.537142 0.402025 -0.388056 -0.432886 0.029808 -0.693945 -0.693707 0.228385 0.230981 0.239507 0.201505 0.240151 0.227036 0.213687 0.234841 0.261633 0.232224 0.200303 0.249016 0.211247 0.249836 0.227246 0.203374 0.235254 0.224698 0.00000 -1.87795607e-01 -5.20114408e-01 -1.61135147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4773 -1.3220 -0.4096 1.4640 -81.2289 -90.2441 -99.5245 -5.5979 2.1434 -1.4814 9.1036 0.0884 -9.1920 -5.5979 2.1434 -1.4814 -22.7717 17.8627 -41.3176 -2.6416 -24.3135 -6.9134 4.8378 -3.4456 -19.1282 -4.2917 -4524.8882 -1085.2896 -399.8013 -39.8008 -6.9457 0.2399 11.1388 -14.5021 38.9551 -958.8897 -875.4557 -275.9214 -0.2267 -0.9633 12.1178 0 -693.806651 7.651E-9 1.221E-5 6.7682719,0.0657458,-6.8340177,-4.1619212,1.5935286,-1.1013643 C01 [X(C14H18O2)] -0.1877956 -0.5201144 -0.1611351 @ 0.000063859 0.000007264 0.000014013 0.000014280 0.000002668 -0.000000473 -0.000059172 0.000037453 -0.000017936 0.000005980 -0.000013734 0.000003615 -0.000040107 -0.000032875 0.000008026 0.000006086 0.000006220 -0.000014284 0.000008854 0.000000800 0.000006322 0.000006547 -0.000006141 0.000005825 -0.000003088 0.000003490 -0.000003787 0.000013933 0.000000134 0.000000117 -0.000027986 -0.000005003 0.000004161 -0.000001568 -0.000002018 -0.000003112 0.000005355 0.000003574 -0.000008490 -0.000000592 0.000005911 0.000006415 0.000001810 -0.000001912 -0.000001280 0.000006499 0.000006963 -0.000004033 -0.000000850 -0.000001968 -0.000002008 0.000000470 0.000001451 0.000003943 -0.000000620 0.000003380 0.000000755 0.000000606 -0.000001890 0.000002774 0.000002392 -0.000001995 0.000000228 -0.000000623 -0.000002874 0.000007380 0.000002220 -0.000004951 0.000002720 -0.000000412 -0.000001778 -0.000005974 -0.000002095 0.000004781 -0.000001133 -0.000002164 -0.000001635 -0.000008309 0.000005279 0.000000751 0.000000161 -0.000002717 -0.000002278 -0.000006596 -0.000003448 -0.000001899 0.000003354 -0.000001120 -0.000001587 0.000002263 0.000000112 -0.000004664 0.000004735 0.000000951 0.000002682 0.000004994 -0.000002255 0.000003872 -0.000004720 0.000003583 -0.000002194 0.000000333 200.14859999999993 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000156353 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28166.inp" -scrdir="/scratch/" chk=000156353-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 000156353 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 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 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 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 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 (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| 0.000106 0.000024 0.031495 0.010706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.452489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.4497561959 196 456 196 59 59 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891415 0.000000 1.517303 6.206541 0.000000 2.500202 6.499347 1.523820 0.000000 1.402503 3.753990 2.501034 2.842835 0.000000 2.464308 4.245897 2.904414 2.458214 1.425336 0.000000 2.403500 7.288157 1.536985 2.542469 3.692792 4.244072 0.000000 2.465462 6.539392 1.547898 2.528814 3.198395 3.599061 2.555433 0.000000 2.843662 5.706348 2.517190 1.363845 2.477386 1.463281 3.736071 3.352601 0.000000 2.395655 2.497228 3.752824 4.252407 1.410019 2.477766 4.794855 4.236784 3.788584 0.000000 3.695512 1.401058 4.919615 5.112625 2.436314 2.848766 6.079479 5.334528 4.308747 1.417859 0.000000 3.733990 3.677921 4.312257 3.772323 2.435373 1.419708 5.658415 4.846751 2.546195 2.830397 2.441862 0.000000 4.219528 2.379767 5.146454 4.922132 2.818759 2.464621 6.443526 5.588719 3.826364 2.462948 1.421409 1.404385 0.000000 5.187401 1.491617 6.613891 7.202716 4.360138 5.214324 7.502176 6.883710 6.635094 2.951659 2.502177 4.941206 3.766389 0.000000 5.359194 2.485003 6.657311 7.420685 4.682926 5.623498 7.588066 6.584244 6.990626 3.378014 3.198647 5.486079 4.430791 1.539162 0.000000 6.635962 2.396586 8.084866 8.602353 5.771854 6.509508 8.932724 8.409095 7.946259 4.380681 3.702544 6.041418 4.738271 1.531908 2.560891 0.000000 3.465206 7.581497 2.243977 1.096106 3.933003 3.467903 2.758597 3.079427 2.153598 5.341747 6.190553 4.691846 5.922044 8.292848 8.504396 9.685998 0.000000 2.604076 7.321434 2.179286 3.493829 4.002290 4.843455 1.103554 2.789080 4.592946 4.860574 6.238589 6.222659 6.820801 7.317684 7.283255 8.744978 3.818781 0.000000 2.658902 7.325378 2.182824 2.777005 3.834785 4.328124 1.102850 3.513404 3.812169 4.900387 6.133486 5.690287 6.470179 7.563465 7.860570 8.909227 2.947448 1.791672 0.000000 3.390988 8.272034 2.180877 2.828353 4.596788 4.943365 1.105069 2.820435 4.169023 5.780616 7.021864 6.357976 7.269424 8.537432 8.556463 9.987278 2.629685 1.793432 1.795025 0.000000 2.726801 5.965322 2.193043 2.772834 2.955998 3.171760 3.510866 1.103980 3.158571 3.890279 4.777008 4.215941 4.912681 6.441381 6.081896 7.951782 3.473915 3.780209 4.350841 3.843409 0.000000 2.690650 6.626012 2.190614 3.487719 3.590092 4.321865 2.768881 1.104840 4.304257 4.357086 5.562633 5.531866 6.063602 6.731563 6.278820 8.259077 4.047976 2.545522 3.780483 3.124149 1.797458 0.000000 3.440535 7.581098 2.192420 2.790372 4.181898 4.350951 2.853772 1.105453 3.780355 5.300985 6.345694 5.584899 6.465734 7.974801 7.646164 9.498953 2.951420 3.206565 3.859431 2.672432 1.788553 1.796687 0.000000 3.926235 6.309263 3.522675 2.143393 3.454957 2.207344 4.623901 4.286123 1.096791 4.664206 4.948508 2.793111 4.184722 7.381026 7.814706 8.604805 2.503145 5.561796 4.607693 4.911971 4.032116 5.298999 4.541130 0.000000 2.574317 2.819138 4.034579 4.847227 2.152622 3.448569 4.829901 4.445497 4.628689 1.092533 2.210649 3.922149 3.470662 2.681837 2.956129 4.144853 5.905903 4.651192 4.959827 5.868526 4.260668 4.296487 5.547311 5.582717 0.000000 4.629061 4.544925 4.966332 4.129003 3.430249 2.173814 6.310154 5.477151 2.782074 3.927067 3.435101 1.096728 2.166148 5.899548 6.456001 6.891621 4.878106 6.991415 6.316206 6.888496 4.813571 6.282594 6.063123 2.587593 5.018735 0.000000 4.646915 2.121046 6.140687 6.823244 4.026991 5.055007 6.849357 6.575291 6.391750 2.670372 2.672859 5.024753 4.036079 1.109494 2.191720 2.172095 7.888097 6.613352 6.822759 7.922307 6.303100 6.376412 7.678761 7.203266 2.144321 6.046067 0.000000 5.312060 2.554966 6.219063 5.908562 3.911821 3.463111 7.527775 6.612050 4.728983 3.442276 2.168981 2.187831 1.093362 4.045558 4.772230 4.715142 6.866495 7.913951 7.532085 8.338340 5.869176 7.093007 7.458379 4.914768 4.366455 2.521008 4.513276 0.000000 5.909448 3.445184 7.222660 8.135538 5.438654 6.512990 7.992935 7.124263 7.832955 4.154869 4.177101 6.495159 5.475523 2.182838 1.105623 2.846093 9.201130 7.547671 8.269090 8.970577 6.734618 6.666735 8.183566 8.714142 3.491970 7.495821 2.533100 5.840432 0.000000 4.534049 2.758502 5.733383 6.561946 3.956209 4.951304 6.702853 5.539552 6.235775 2.818220 2.966623 5.008153 4.173281 2.201691 1.103286 3.522743 7.627739 6.399902 7.077940 7.624704 5.035896 5.216430 6.586973 7.114794 2.403314 6.006356 2.560245 4.709441 1.789748 0.000000 6.144601 2.743248 7.356857 8.009975 5.331933 6.081087 8.408731 7.163901 7.469159 4.082425 3.606142 5.741600 4.604134 2.178490 1.104365 2.783109 9.092074 8.161670 8.727365 9.334407 6.524849 6.920580 8.182455 8.210689 3.872559 6.606171 3.103327 4.735739 1.792438 1.788806 0.000000 7.154213 3.379261 8.627761 9.288605 6.454678 7.337285 9.354228 8.916216 8.747953 5.051821 4.598291 6.999469 5.743055 2.177336 2.822503 1.105020 10.367461 9.045991 9.340420 10.422098 8.534768 8.640748 10.016489 9.474339 4.599049 7.897809 2.534966 5.792067 2.660292 3.847937 3.134434 0.000000 6.810956 2.631764 8.274308 8.668784 5.909379 6.543082 9.074445 8.780893 7.946858 4.592093 3.840190 6.008257 4.727778 2.180660 3.515602 1.103172 9.726432 8.965473 8.920935 10.143677 8.365915 8.717483 9.864592 8.528855 4.467682 6.795440 2.497635 4.635482 3.848477 4.361141 3.795164 1.794453 0.000000 7.272378 2.638142 8.656187 9.093478 6.290928 6.881265 9.628569 8.862223 8.342581 4.928758 4.034224 6.240129 4.865450 2.176479 2.813068 1.104153 10.183002 9.484072 9.668191 10.649910 8.285997 8.755476 9.926851 8.933559 4.836339 6.994295 3.091073 4.637050 3.214893 3.809020 2.581702 1.793808 1.789419 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,7,8,12,13,9,4,10,14,6,11,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:34OOCC3C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s5;s3;s3;s4s6;s5;s2s10;s6;s11s12;s2;s14;s14;s4;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0689287 0.2760669 0.2379294 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= 8778 NPrTT= 44346 LenC2= 7945 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.483909255023 -693.595963186001 -0.112053930977 -693.791552256491 -0.195589070491 -693.797227816612 -0.005675560121 -693.805795841847 -0.008568025235 -693.806517272452 -0.000721430605 -693.806539929708 -0.000022657256 -693.806543893956 -0.000003964248 -693.806603841004 -0.000059947049 -693.806603954202 -0.000000113198 -693.806604006743 -0.000000052541 -693.806604105805 -0.000000099061 -693.806604112360 -0.000000006555 -693.806604112745 -0.000000000385 -693.806604112792 -0.000000000047 -693.806604112778 0.000000000014 -693.806604113 16 6.902615865146e+02 -3.774459643342e+03 1.310941696519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 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= 8.08D-15 1.00D-09 XBig12= 5.89D+02 1.76D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.80D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.18D-01 6.72D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.60D-04 9.79D-04. 55 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.44D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.40D-12 9.85D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.35D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.758 -5.420 158.904 -1.256 4.330 100.239 446.008 -28.809 303.574 -8.011 23.109 155.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1907.100S 2017-08-31T14:05:46.000+02:00 -18.78213 -18.77900 -9.97017 -9.96094 -9.96091 -9.95825 -9.90527 -9.90368 -9.90320 -9.89945 -9.89720 -9.89183 -9.88986 -9.88840 -9.88634 -9.88547 -0.95739 -0.95404 -0.77305 -0.74300 -0.72358 -0.69498 -0.66836 -0.63694 -0.62532 -0.62357 -0.56892 -0.55475 -0.54568 -0.52243 -0.48326 -0.46334 -0.44633 -0.43626 -0.40906 -0.40449 -0.39828 -0.39208 -0.38107 -0.37824 -0.37013 -0.35038 -0.34969 -0.34667 -0.34356 -0.33957 -0.33107 -0.32220 -0.31974 -0.31166 -0.31016 -0.30813 -0.29004 -0.27763 -0.27024 -0.25503 -0.22965 -0.19809 -0.16714 -0.05308 -0.02583 0.02244 0.05481 0.06394 0.08896 0.09560 0.09938 0.10671 0.11530 0.12093 0.12401 0.12902 0.13432 0.13661 0.13947 0.15092 0.15665 0.16629 0.16685 0.16919 0.17648 0.17848 0.18346 0.18855 0.19305 0.19736 0.20253 0.20840 0.21144 0.22236 0.22714 0.24046 0.24244 0.25399 0.26425 0.27037 0.27788 0.28677 0.29312 0.29827 0.30816 0.31951 0.32422 0.32871 0.33056 0.34195 0.34830 0.35729 0.36191 0.37036 0.37532 0.38140 0.38449 0.39090 0.39895 0.40131 0.40664 0.41311 0.42249 0.42745 0.43312 0.44577 0.46157 0.47535 0.47767 0.48861 0.50002 0.51924 0.53580 0.55964 0.56361 0.59007 0.59586 0.60946 0.63776 0.66506 0.66935 0.71250 0.73853 0.75489 0.76824 0.82863 0.83846 0.84150 0.87625 0.88122 0.91249 0.93380 0.95265 0.96253 0.96492 0.97243 0.98370 1.00824 1.01985 1.03094 1.04452 1.05965 1.06811 1.09495 1.09911 1.11708 1.12315 1.12652 1.13956 1.15308 1.15936 1.18280 1.18585 1.20470 1.23711 1.24234 1.27430 1.27817 1.29454 1.35192 1.42564 1.46518 1.78458 1.85595 22.29519 22.48696 22.48827 22.54416 22.55800 22.59757 22.62355 22.63401 22.63775 22.64152 22.67031 22.73646 22.74793 22.79639 41.56855 41.60388 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.297531 -0.280882 0.238120 -0.229586 0.155227 0.367772 -0.716684 -0.695868 -0.337643 -0.537052 0.402092 -0.387949 -0.432959 0.029780 -0.694011 -0.693677 0.228371 0.230986 0.239505 0.201509 0.240134 0.227019 0.213678 0.234877 0.261582 0.232176 0.200307 0.249033 0.211258 0.249848 0.227262 0.203362 0.235251 0.224694 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 O O C C C C C C C C C C C C C C -0.297531 -0.280882 0.238120 -0.001216 0.155227 0.367772 -0.044684 -0.015037 -0.102767 -0.275470 0.402092 -0.155773 -0.183926 0.230087 -0.005642 -0.030370 0.00000 1.85310639e-01 -5.04028059e-01 2.08668794e-01 2.45757853e+02 -5.42002325e+00 1.58904069e+02 -1.25567285e+00 4.32974520e+00 1.00238658e+02 -15.3559 -8.7820 -0.0007 -0.0006 0.0002 0.9073 41.4044 50.9665 79.4447 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 41.1021 50.9599 79.4437 101.3005 102.2630 187.5765 199.8191 211.5573 215.0056 229.0613 238.9759 264.3866 273.3347 299.1961 305.8493 353.6329 391.5575 404.0866 425.7403 447.6683 462.5743 477.1499 522.1944 543.6128 589.2723 624.9341 660.8557 695.8047 715.3053 733.2334 759.1150 811.9416 821.3754 829.0313 847.3271 873.6117 912.6512 917.7041 927.4486 938.4767 941.0100 943.4887 960.2624 975.2476 994.0720 1094.9957 1106.1353 1108.5507 1149.0741 1153.6647 1165.9596 1183.4199 1207.4755 1221.3776 1242.1148 1253.5674 1273.8488 1319.4353 1343.1060 1364.3675 1369.0916 1380.9771 1386.3367 1395.4657 1397.7071 1429.0811 1450.8194 1455.7011 1458.5025 1468.1051 1468.8607 1469.8227 1481.5717 1488.6230 1491.6266 1563.2960 1619.7029 1643.4013 2978.8664 2981.9895 2988.2207 2993.8267 2993.9800 3081.5934 3084.0064 3091.9953 3093.4620 3094.3182 3095.8025 3102.6776 3105.0454 3116.2200 3126.9741 3146.3688 3173.2904 3175.7470 3.5182 3.1456 3.1663 3.5974 3.7346 1.0253 1.0443 2.3345 3.3531 1.7547 1.1554 2.2704 2.6914 2.8563 2.8119 3.1655 3.3602 2.9999 2.9161 3.1175 3.4338 3.1300 4.9587 3.5493 6.5738 3.8718 4.7995 2.6315 3.3178 4.4746 1.9451 2.6348 1.8791 3.8628 1.6722 2.5513 1.9541 2.1212 1.2532 1.4153 1.3872 1.6398 1.3504 3.2239 1.3119 1.7427 1.7110 1.7759 1.8376 1.6348 1.9692 2.0596 2.4069 2.2940 2.2234 2.5442 1.8400 1.3031 1.3983 2.4659 1.3438 1.2528 1.6741 1.3760 1.5562 3.8365 1.0553 1.0499 1.0532 1.0706 1.0662 1.0494 1.1000 1.1847 2.1735 8.1914 7.3658 7.5210 1.0844 1.0345 1.0359 1.0356 1.0359 1.0997 1.0992 1.1008 1.0998 1.0993 1.1000 1.1003 1.1007 1.0856 1.0897 1.0994 1.0939 1.0918 0.0035 0.0048 0.0118 0.0218 0.0230 0.0213 0.0246 0.0616 0.0913 0.0542 0.0389 0.0935 0.1185 0.1506 0.1550 0.2332 0.3035 0.2886 0.3114 0.3681 0.4329 0.4199 0.7967 0.6180 1.3449 0.8909 1.2350 0.7506 1.0002 1.4174 0.6604 1.0234 0.7469 1.5642 0.7074 1.1472 0.9590 1.0525 0.6351 0.7344 0.7237 0.8600 0.7336 1.8066 0.7638 1.2311 1.2335 1.2858 1.4296 1.2820 1.5772 1.6994 2.0676 2.0162 2.0211 2.3555 1.7591 1.3366 1.4862 2.7046 1.4841 1.4077 1.8956 1.5787 1.7912 4.6164 1.3087 1.3108 1.3200 1.3595 1.3554 1.3357 1.4226 1.5468 2.8492 11.7948 11.3852 11.9678 5.6695 5.4199 5.4497 5.4686 5.4711 6.1527 6.1596 6.2006 6.2007 6.2018 6.2114 6.2408 6.2526 6.2110 6.2776 6.4126 6.4901 6.4874 2.1015 0.6233 0.9012 1.1115 0.2291 0.2179 0.1846 0.7184 1.3180 0.1631 0.7386 1.5546 0.9039 2.6069 1.2444 8.1555 2.0659 1.0118 2.0979 3.1251 0.4228 1.3975 7.9155 0.7283 6.0184 11.7171 5.5269 7.9002 7.4964 4.1851 6.8420 25.0923 38.5795 5.2697 44.4506 0.9699 8.3987 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