Gaussian 09 GINC-KIMIK2119 CBGUSER 000008195 EM64L-G09RevD.01 16-Apr-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 176.19339999999994 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10319.inp" -scrdir="/scratch/" chk=000008195.chk nprocshared=8 mem=21GB #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 000008195 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 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 39 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 1.8168 1.3411 1.5311 1.5332 1.0969 1.097 1.5324 1.0969 1.097 1.531 1.0969 1.097 1.5304 1.0972 1.0972 1.5333 1.097 1.0969 1.5305 1.0965 1.0966 1.5331 1.0968 1.097 1.5285 1.0968 1.097 1.529 1.0975 1.0976 1.5203 1.0963 1.0962 1.0948 1.0949 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 1 1 1 10 10 34 11 11 11 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 96.4989 113.2852 109.1305 109.1888 109.2609 108.9641 106.807 113.3516 108.9922 109.306 109.2503 108.9512 106.7802 113.3599 109.1265 109.0727 109.1995 109.078 106.7951 113.5391 108.9419 108.9623 109.0734 109.3645 106.7359 113.1868 108.9766 109.358 109.1762 109.128 106.8167 111.1829 109.4043 109.562 109.7277 109.6772 107.2001 113.1777 109.19 109.1609 109.3214 108.9501 106.8444 111.3508 109.6448 109.5018 109.6422 109.482 107.1233 113.5117 108.6496 108.6581 109.4714 109.4258 106.9097 111.4887 109.8775 109.8414 109.0666 109.2419 107.223 112.8052 108.0874 108.0506 110.0653 110.067 107.5992 110.9927 110.2589 111.0125 108.0808 108.3112 108.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 39 39 39 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 34 35 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 179.9914 -58.08 58.0865 177.0819 -61.0222 55.3425 -60.9535 60.9424 177.3071 55.4554 177.3512 -66.284 179.0646 -59.0018 57.3256 57.1728 179.1064 -64.5662 -59.183 62.7505 179.078 176.9369 55.1778 -60.9156 55.1852 -66.5739 177.3327 -61.1255 177.1154 61.022 -179.5311 58.7895 -57.6392 58.576 -63.1033 -179.532 -57.7952 -179.4745 64.0968 179.5819 -59.0646 58.1862 -58.7322 62.6212 179.8721 57.6577 179.0112 -63.738 -176.5692 61.4184 -55.053 -55.002 -177.0143 66.5143 61.4101 -60.6023 -177.0737 178.4177 -60.0648 57.1981 57.2536 178.7712 -63.966 -60.254 61.2636 178.5264 179.8559 -58.1053 57.8694 -58.2052 63.8335 179.8083 58.2212 -179.74 -63.7653 -178.6307 -57.59 60.132 59.8502 -179.1091 -61.3871 -57.3995 63.6412 -178.6368 -179.7469 59.4465 -58.9862 58.6721 -62.1345 179.4328 -58.1882 -178.9948 62.5725 -60.1845 -179.9184 60.3381 178.3028 58.569 -61.1746 61.4012 -58.3327 -178.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 234 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 39 39 39 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= 9045 NPrTT= 43128 LenC2= 7093 LenP2D= 22209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00296 0.00320 0.00330 0.00337 0.00350 0.00356 0.00362 0.00381 0.00384 0.00405 0.00496 0.03440 0.03441 0.03444 0.03450 0.03455 0.03463 0.03484 0.03551 0.03589 0.03665 0.04439 0.04783 0.04795 0.04797 0.04798 0.04801 0.04810 0.04816 0.04843 0.04854 0.04915 0.05109 0.05539 0.05622 0.08158 0.08373 0.08423 0.08440 0.08445 0.08452 0.08456 0.08460 0.08470 0.08483 0.09999 0.12136 0.12221 0.12265 0.12276 0.12287 0.12292 0.12296 0.12300 0.12304 0.12363 0.13546 0.15353 0.15997 0.16005 0.16185 0.18683 0.20310 0.21905 0.21908 0.21909 0.21910 0.21918 0.21924 0.21935 0.21988 0.22492 0.24604 0.26186 0.28954 0.29133 0.29168 0.29222 0.29282 0.29333 0.29382 0.29462 0.29687 0.30164 0.32711 0.33753 0.33951 0.33991 0.33998 0.34007 0.34017 0.34018 0.34019 0.34020 0.34024 0.34028 0.34029 0.34032 0.34042 0.34048 0.34053 0.34084 0.34093 0.34107 0.34177 0.34257 0.34269 0.34278 0.34395 0.36607 RFO step: Lambda=-2.65731508D-08. 1 2 3 0.00111239 0.00000161 0.00000000 0.00000141 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.60122 2.61991 2.92035 2.92028 2.09800 2.09798 2.92028 2.09816 2.09816 2.92027 2.09808 2.09806 2.92057 2.09811 2.09809 2.92128 2.09741 2.09742 2.92031 2.09827 2.09828 2.92439 2.09755 2.09756 2.92147 2.09823 2.09824 2.90508 2.09400 2.09399 2.91797 2.09630 2.09631 2.08495 2.08497 2.09102 2.08940 2.09102 1.68757 1.97779 1.90690 1.90688 1.90731 1.90710 1.85375 1.97853 1.90699 1.90698 1.90682 1.90670 1.85367 1.97754 1.90656 1.90667 1.90742 1.90743 1.85416 1.97846 1.90713 1.90702 1.90682 1.90678 1.85347 1.97535 1.90752 1.90755 1.90720 1.90739 1.85496 1.97883 1.90687 1.90689 1.90683 1.90675 1.85349 1.96853 1.90648 1.90636 1.91086 1.91087 1.85742 1.97851 1.90818 1.90824 1.90566 1.90574 1.85334 1.95551 1.91069 1.91077 1.90982 1.90972 1.86512 1.97186 1.90474 1.90469 1.91238 1.91242 1.85400 1.89973 1.89104 1.89104 1.93554 1.93546 1.90992 1.93635 1.94764 1.93641 1.88157 1.87751 1.88156 3.13873 -1.03811 1.03248 3.14112 -1.01099 1.01020 -1.01093 1.12015 3.14134 1.01026 3.14134 -1.12065 3.14151 -1.01081 1.01055 1.01060 3.14146 -1.12036 -1.01094 1.11992 3.14129 -3.14124 1.01081 -1.01024 1.01077 -1.12037 -3.14142 -1.01017 -3.14130 1.12083 3.14011 1.01033 -1.01303 1.00972 -1.12006 3.13977 -1.01254 3.14086 1.11751 3.14132 -1.01066 1.01020 -1.01056 1.12064 3.14150 1.01019 3.14139 -1.12093 3.14049 1.01139 -1.01366 -1.01273 3.14135 1.11631 1.01036 -1.11875 3.13939 -3.14087 -1.01043 1.01173 1.01109 3.14153 -1.11950 -1.00967 1.12077 -3.14026 3.14017 -1.02098 1.01822 -1.01638 1.10566 -3.13833 1.01369 3.13572 -1.10827 3.14156 -1.00957 1.00950 1.00972 -3.14141 -1.12234 -1.00965 1.12241 3.14148 3.14082 1.06208 -1.06367 1.01829 -1.06045 3.09699 -1.01981 -3.09854 1.05889 -1.04212 -3.14071 1.04387 3.11330 1.01472 -1.08390 1.08560 -1.01298 -3.11160 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 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 -0.00001 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 -0.00003 -0.00018 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00008 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00019 -0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 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0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00007 0.00004 0.00008 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00014 -0.00006 -0.00010 0.00005 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00312 -0.00302 -0.00316 0.00026 0.00019 0.00019 0.00017 0.00010 0.00011 0.00018 0.00011 0.00012 -0.00025 -0.00019 -0.00018 -0.00021 -0.00015 -0.00014 -0.00021 -0.00015 -0.00014 -0.00005 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00038 0.00032 0.00032 0.00032 0.00026 0.00026 0.00030 0.00024 0.00024 0.00019 0.00015 0.00019 0.00015 0.00010 0.00014 0.00015 0.00010 0.00014 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 -0.00017 -0.00020 -0.00018 -0.00017 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 -0.00008 -0.00013 -0.00013 -0.00009 -0.00034 -0.00029 -0.00037 -0.00038 -0.00033 -0.00041 -0.00035 -0.00030 -0.00039 0.00008 0.00008 0.00011 0.00009 0.00009 0.00012 0.00006 0.00005 0.00008 -0.00062 -0.00067 -0.00065 -0.00059 -0.00063 -0.00061 -0.00057 -0.00061 -0.00059 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 -0.00017 -0.00020 -0.00021 -0.00022 0.00011 -0.00009 0.00002 0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00007 0.00000 0.00000 0.00003 0.00001 0.00000 0.00011 -0.00003 -0.00003 0.00006 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00025 0.00005 0.00002 0.00005 -0.00001 -0.00002 0.00006 0.00005 0.00000 0.00004 0.00000 -0.00021 -0.00001 -0.00001 0.00002 -0.00008 0.00005 0.00003 -0.00004 -0.00002 0.00003 -0.00004 0.00005 0.00003 -0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00004 0.00005 -0.00005 0.00001 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00007 0.00003 -0.00011 0.00002 0.00001 -0.00004 0.00002 0.00011 -0.00011 0.00000 0.00005 0.00001 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00012 0.00005 -0.00013 -0.00005 0.00013 0.00009 -0.00010 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00010 0.00031 -0.00010 -0.00013 0.00006 0.00002 -0.00016 0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00338 -0.00319 -0.00351 0.00012 0.00003 0.00007 0.00001 -0.00009 -0.00005 0.00005 -0.00005 0.00000 -0.00051 -0.00045 -0.00041 -0.00042 -0.00037 -0.00033 -0.00044 -0.00039 -0.00035 -0.00043 -0.00036 -0.00039 -0.00035 -0.00028 -0.00031 -0.00038 -0.00031 -0.00034 0.00018 0.00012 0.00009 0.00013 0.00006 0.00004 0.00007 0.00001 -0.00002 0.00027 0.00016 0.00031 0.00021 0.00009 0.00024 0.00023 0.00012 0.00027 -0.00016 -0.00009 -0.00012 -0.00011 -0.00005 -0.00008 -0.00009 -0.00002 -0.00005 -0.00051 -0.00054 -0.00042 -0.00043 -0.00046 -0.00034 -0.00055 -0.00058 -0.00047 -0.00057 -0.00046 -0.00069 -0.00065 -0.00054 -0.00076 -0.00061 -0.00050 -0.00072 0.00018 0.00012 0.00023 0.00022 0.00016 0.00027 0.00009 0.00003 0.00014 -0.00069 -0.00080 -0.00064 -0.00065 -0.00076 -0.00061 -0.00066 -0.00077 -0.00061 -0.00026 -0.00023 -0.00019 -0.00021 -0.00018 -0.00014 -0.00029 -0.00027 -0.00022 3.60133 2.61982 2.92038 2.92033 2.09799 2.09798 2.92033 2.09815 2.09817 2.92030 2.09808 2.09806 2.92064 2.09810 2.09809 2.92131 2.09741 2.09742 2.92042 2.09824 2.09825 2.92445 2.09755 2.09757 2.92153 2.09821 2.09822 2.90483 2.09404 2.09401 2.91802 2.09629 2.09630 2.08501 2.08502 2.09102 2.08944 2.09102 1.68736 1.97778 1.90689 1.90691 1.90723 1.90715 1.85379 1.97849 1.90698 1.90701 1.90677 1.90674 1.85370 1.97753 1.90659 1.90661 1.90745 1.90740 1.85420 1.97850 1.90708 1.90702 1.90677 1.90678 1.85352 1.97537 1.90752 1.90752 1.90724 1.90732 1.85500 1.97872 1.90688 1.90690 1.90679 1.90677 1.85360 1.96842 1.90648 1.90641 1.91087 1.91093 1.85742 1.97848 1.90816 1.90820 1.90566 1.90571 1.85346 1.95555 1.91057 1.91072 1.90995 1.90981 1.86502 1.97186 1.90473 1.90469 1.91235 1.91238 1.85410 1.90003 1.89094 1.89092 1.93559 1.93548 1.90975 1.93638 1.94761 1.93641 1.88155 1.87755 1.88154 3.13536 -1.04130 1.02897 3.14124 -1.01096 1.01027 -1.01092 1.12006 3.14129 1.01031 3.14130 -1.12066 3.14100 -1.01126 1.01014 1.01017 3.14109 -1.12069 -1.01139 1.11953 3.14094 3.14152 1.01045 -1.01063 1.01042 -1.12065 3.14145 -1.01055 3.14157 1.12049 3.14029 1.01044 -1.01294 1.00985 -1.12000 3.13981 -1.01247 3.14086 1.11749 3.14159 -1.01050 1.01051 -1.01035 1.12074 -3.14144 1.01042 3.14151 -1.12066 3.14033 1.01130 -1.01378 -1.01284 3.14131 1.11623 1.01027 -1.11877 3.13934 -3.14138 -1.01097 1.01130 1.01066 3.14107 -1.11984 -1.01022 1.12018 -3.14073 3.13960 -1.02144 1.01753 -1.01703 1.10512 -3.13909 1.01308 3.13522 -1.10899 -3.14144 -1.00945 1.00973 1.00994 -3.14125 -1.12207 -1.00956 1.12244 -3.14156 3.14013 1.06128 -1.06431 1.01763 -1.06121 3.09638 -1.02047 -3.09931 1.05828 -1.04238 -3.14094 1.04368 3.11309 1.01453 -1.08404 1.08531 -1.01325 -3.11182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006391 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.653465e-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 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 39 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 1.9057 1.3864 1.5454 1.5453 1.1102 1.1102 1.5453 1.1103 1.1103 1.5453 1.1103 1.1102 1.5455 1.1103 1.1103 1.5459 1.1099 1.1099 1.5454 1.1104 1.1104 1.5475 1.11 1.11 1.546 1.1103 1.1103 1.5373 1.1081 1.1081 1.5441 1.1093 1.1093 1.1033 1.1033 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 1 1 1 10 10 34 11 11 11 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 96.6905 113.3187 109.2575 109.2564 109.2809 109.2689 106.2123 113.3617 109.2626 109.2618 109.2526 109.2456 106.2074 113.305 109.2377 109.2441 109.2872 109.2876 106.2355 113.3572 109.2706 109.264 109.2528 109.2504 106.1962 113.1793 109.2931 109.2943 109.2743 109.2854 106.2816 113.3784 109.2554 109.257 109.2533 109.2487 106.1972 112.7883 109.2334 109.2265 109.4843 109.485 106.4222 113.3601 109.3306 109.3338 109.1862 109.191 106.1886 112.0422 109.4745 109.4791 109.4249 109.4188 106.8638 112.9793 109.1336 109.1305 109.5714 109.5737 106.2266 108.8463 108.3485 108.3488 110.8981 110.8939 109.4301 110.9447 111.5918 110.9481 107.8062 107.5736 107.8056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 39 39 39 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 34 35 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 179.8362 -59.4794 59.1568 179.9728 -57.9252 57.8803 -57.9219 64.1801 179.9856 57.8837 179.9857 -64.2087 179.9952 -57.9152 57.9004 57.9029 179.9925 -64.1919 -57.9227 64.1669 179.9825 180.0203 57.9153 -57.8826 57.9127 -64.1923 180.0099 -57.8782 180.0167 64.2189 179.915 57.8874 -58.0422 57.853 -64.1746 179.8957 -58.0144 179.958 64.0283 179.9843 -57.9067 57.88 -57.9008 64.2082 -180.0051 57.8797 179.9887 -64.2246 179.9369 57.9482 -58.0785 -58.025 179.9863 63.9596 57.8891 -64.0996 179.8737 -179.9587 -57.8936 57.9677 57.9312 179.9962 -64.1425 -57.8498 64.2153 -179.9235 179.9187 -58.4977 58.3396 -58.2341 63.3494 -179.8132 58.0799 179.6635 -63.4992 -180.0016 -57.844 57.8401 57.8529 -179.9895 -64.3053 -57.8484 64.3092 -180.0067 179.9557 60.8528 -60.9436 58.3437 -60.7593 177.4444 -58.4306 -177.5335 60.6701 -59.7092 -179.9492 59.8092 178.379 58.139 -62.1027 62.2003 -58.0397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.906783 0.000000 9.238968 1.531125 0.000000 6.700938 1.533202 2.559502 0.000000 10.464572 2.559776 1.532363 3.931013 0.000000 5.348073 2.560525 3.929952 1.531038 5.120067 0.000000 11.788185 3.930447 2.561903 5.121401 1.530381 6.455040 0.000000 4.193136 3.931604 5.117451 2.558068 6.454018 1.533307 7.679300 0.000000 12.988317 5.084398 3.909601 6.427559 2.525315 7.644799 1.530498 8.968381 0.000000 2.791365 5.119650 6.452328 3.928331 7.678475 2.559645 8.998248 1.533089 10.203351 0.000000 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2.810481 4.253507 4.252020 5.283504 5.275446 6.691781 6.666383 7.820460 1.775774 0.000000 9.459965 2.180156 1.110299 2.810739 2.179993 4.252818 2.811275 5.280557 4.253778 6.686025 5.283968 7.799892 6.687305 2.535485 3.095576 0.000000 9.459537 2.180145 1.110299 2.810375 2.179902 4.252622 2.810896 5.279500 4.253319 6.685641 5.283090 7.798489 6.686471 3.095587 2.535646 1.775864 0.000000 6.958763 2.179768 2.810241 1.110254 4.252510 2.180403 5.281997 2.808193 6.690139 4.250443 7.825945 5.255745 9.202041 3.095515 2.535133 3.133772 2.581326 0.000000 6.958965 2.179845 2.810223 1.110247 4.252822 2.180403 5.282375 2.809463 6.690745 4.250621 7.826782 5.257258 9.202983 2.535579 3.095449 2.581706 3.133082 1.776114 0.000000 10.580203 2.811579 2.180204 4.253813 1.110270 5.283052 2.180108 6.690377 2.811626 7.820185 4.254740 9.184114 5.276976 2.583306 3.134445 2.535610 3.095583 4.787368 4.446174 0.000000 10.579373 2.811215 2.180111 4.253246 1.110259 5.282480 2.180070 6.689158 2.811419 7.819426 4.254159 9.182515 5.276402 3.134453 2.582570 3.095577 2.535583 4.445165 4.787137 1.775679 0.000000 5.456439 2.810466 4.252895 2.180216 5.282615 1.109900 6.690650 2.180441 7.826792 2.803286 9.208286 4.231411 10.383082 3.133428 2.582121 4.787201 4.445798 2.536124 3.095796 5.461736 5.164690 0.000000 5.455543 2.811698 4.253669 2.180236 5.284112 1.109906 6.691940 2.180589 7.828572 2.802391 9.210075 4.231751 10.385185 2.583499 3.135493 4.445919 4.787715 3.095814 2.535154 5.166804 5.463228 1.776094 0.000000 11.996389 4.253831 2.811336 5.282885 2.180208 6.690665 1.110359 7.824452 2.180060 9.202711 2.811829 10.362913 4.250779 4.446709 4.787845 2.582787 3.134048 5.461055 5.164493 2.535664 3.095644 7.042464 6.815862 0.000000 11.995532 4.253510 2.811152 5.282294 2.180229 6.690103 1.110360 7.823268 2.180002 9.201943 2.811121 10.361350 4.250268 4.787946 4.446086 3.134241 2.582174 5.163500 5.460659 3.095691 2.535759 6.814563 7.043156 1.775842 0.000000 4.551450 4.251011 5.279467 2.808122 6.688172 2.179966 7.823352 1.109974 9.205370 2.184658 10.386921 2.789070 11.745698 4.445057 4.785549 5.161540 5.457230 3.130649 2.579835 6.813723 7.039995 3.095281 2.535033 7.744325 7.943997 0.000000 4.551317 4.250692 5.279773 2.809039 6.687647 2.179883 7.823169 1.109983 9.204583 2.184674 10.386249 2.787862 11.744601 4.786145 4.442527 5.459680 5.160772 2.579447 3.134236 7.040657 6.811153 2.533813 3.095331 7.945753 7.742944 1.777847 0.000000 13.154993 5.284930 4.255087 6.692397 2.812786 7.827905 2.181046 9.207576 1.110337 10.384158 2.179712 11.729212 2.802291 5.463970 5.166791 4.789133 4.447438 6.815530 7.043669 3.135528 2.584222 7.748912 7.951710 3.096324 2.536686 9.465296 9.295992 0.000000 13.156534 5.285900 4.255688 6.693458 2.813417 7.829113 2.181091 9.209225 1.110341 10.385575 2.179778 11.731260 2.802335 5.168434 5.464429 4.448174 4.789259 7.044102 6.817146 2.585128 3.136196 7.950850 7.751931 2.536308 3.096316 9.298935 9.466134 1.775709 0.000000 2.953641 5.280737 6.688259 4.251380 7.824575 2.809868 9.205592 2.183133 10.388075 1.108095 11.752040 2.173527 12.952498 5.162518 5.460615 6.811756 7.040205 4.786624 4.443456 7.745823 7.947003 3.134141 2.579019 9.295801 9.463999 2.537093 3.099024 10.481755 10.330950 0.000000 2.954371 5.279303 6.687590 4.251283 7.822935 2.808693 9.204438 2.183191 10.386181 1.108092 11.750399 2.173447 12.950303 5.457915 5.160825 7.039942 6.812010 4.444922 4.786704 7.945073 7.743394 2.578705 3.130630 9.463629 9.294834 3.099054 2.538182 10.327615 10.480563 1.779929 0.000000 14.547122 6.689617 5.281319 7.824655 4.251856 9.205829 2.809009 10.385442 2.178270 11.746085 1.109314 12.931710 2.182311 6.814455 7.040937 5.163612 5.459261 7.945331 7.745317 4.445116 4.785815 9.464440 9.298100 2.580826 3.131552 10.325147 10.476369 3.093442 2.533536 11.820431 11.951985 0.000000 14.545629 6.688760 5.280762 7.823664 4.251359 9.204706 2.808933 10.383893 2.178236 11.744735 1.109321 12.929761 2.182345 7.040994 6.812584 5.459825 5.162144 7.743470 7.945216 4.785893 4.443849 9.295455 9.465089 3.132541 2.579970 10.475042 10.322912 2.533392 3.093469 11.952269 11.818084 1.774517 0.000000 2.484488 6.704018 7.842529 5.298618 9.222280 4.264219 10.405938 2.826304 11.768840 2.188750 12.977500 1.103310 14.322766 6.825547 7.054032 7.764666 7.965978 5.480646 5.182974 9.311586 9.479708 4.795369 4.450369 10.347449 10.498854 2.603213 3.157243 11.972853 11.840938 2.527707 3.097343 12.928273 13.049034 0.000000 2.484496 6.703331 7.842576 5.299166 9.221376 4.263783 10.405528 2.826966 11.767678 2.188701 12.976618 1.103316 14.321302 7.054600 6.822134 7.968694 7.763336 5.182042 5.484311 9.480355 9.308037 4.448119 4.795239 10.500970 10.345493 3.160232 2.602666 11.836979 11.973704 3.097346 2.526975 13.050779 12.925449 1.801245 0.000000 15.764045 7.860630 6.723072 9.240390 5.316458 10.422886 4.283069 11.784311 2.842161 12.987082 2.197779 14.319292 1.106519 7.983481 7.781526 7.073269 6.844845 9.328588 9.497868 5.495748 5.198959 10.363645 10.517649 4.814144 4.472539 11.986620 11.852240 2.614745 3.163230 13.066955 12.942348 3.108341 2.548538 14.527550 14.414714 0.000000 16.628472 8.673370 7.362968 9.944148 6.100205 11.249986 4.782115 12.524070 3.540468 13.823416 2.205294 15.081866 1.105661 8.792265 8.790981 7.466783 7.465561 10.019687 10.020889 6.267438 6.266480 11.341188 11.343409 4.940407 4.939368 12.584439 12.583311 3.818956 3.819438 13.902281 13.900152 2.531686 2.531100 15.175848 15.174476 1.787490 0.000000 15.766317 7.862222 6.724190 9.241968 5.317708 10.424744 4.283663 11.786449 2.842993 12.989172 2.197821 14.321845 1.106518 7.784142 7.984387 6.846331 7.073523 9.498477 9.330884 5.200839 5.496882 10.517347 10.367636 4.472945 4.814198 11.855725 11.987640 3.164494 2.615718 12.946652 13.066410 2.547911 3.108380 14.419226 14.528616 1.785533 1.787482 0.000000 1.386397 8.937871 10.201152 7.619402 11.514071 6.367721 12.783700 5.039699 14.092970 3.819999 15.366770 2.483819 16.666898 9.060464 9.058549 10.270995 10.269039 7.710853 7.712963 11.610073 11.607919 6.535687 6.536738 12.839576 12.837484 5.180355 5.178178 14.170972 14.173560 4.093274 4.091957 15.410841 15.408367 2.712564 2.709995 16.770633 17.560096 16.773726 0.000000 5.8922737 0.0918659 0.0910797 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= 168 168 170 170 170 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9045 NPrTT= 43128 LenC2= 7046 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.20D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 168 168 168 168 170 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -869.763908333856 -869.894792540467 -0.130884206611 -870.163971521550 -0.269178981083 -870.163280557505 0.000690964045 -870.165732419463 -0.002451861958 -870.165766056822 -0.000033637358 -870.165769684189 -0.000003627367 -870.166104194938 -0.000334510749 -870.166104298365 -0.000000103427 -870.166104297844 0.000000000521 -870.166104321825 -0.000000023981 -870.166104322009 -0.000000000185 -870.166104322012 -0.000000000003 -870.166104322 13 8.671278387551e+02 -3.670452140640e+03 1.117945990927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243013. IVT= 129588 IEndB= 129588 NGot= 2818572288 MDV= 2653813116 LenX= 2653813116 LenY= 2653776575 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31661513e-01 6.68927030e-01 8.53391752e-04 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 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009625782 -0.036727434 -0.000319382 -0.001126577 0.002881472 0.000972723 0.000114049 -0.002725008 0.000146516 0.000517518 -0.002458014 -0.001379364 -0.004390342 0.004767319 -0.000717279 -0.001527163 0.001803405 0.000628103 -0.003777616 -0.009234937 0.000956807 -0.001966334 0.000598489 0.000686803 -0.000496585 0.011351315 -0.000970248 -0.002390269 -0.003977181 -0.000453594 0.000730041 -0.005742318 0.000270199 0.018233563 0.019184518 -0.000209429 0.006767753 0.001914933 0.000050984 -0.000063124 -0.005368086 -0.006380460 0.000103106 -0.006140724 0.005794742 0.000358927 0.005884329 -0.006076445 -0.000434476 0.005709731 0.006198731 -0.000022208 0.005202371 0.006485322 0.000197823 0.006269898 -0.005729100 0.000297064 -0.005722036 -0.005902156 0.000336671 -0.005346633 0.006090944 -0.000286855 -0.006031701 0.005707210 0.000242919 -0.005268701 -0.006280582 0.000538559 0.005174997 -0.006184153 0.000386109 0.005727155 0.005742300 0.000240429 0.005882800 -0.005996687 0.000706349 0.005703918 0.006261703 0.000108937 -0.004921597 0.006127882 -0.000059324 -0.005494355 -0.005618047 -0.001202554 -0.005041286 -0.005392542 -0.000817323 -0.005019708 0.005224248 -0.001609119 0.005420524 -0.005747458 -0.001074159 0.005926142 0.005409582 0.002555376 0.004395792 -0.005400259 0.002861891 0.004239946 0.005365899 0.000983497 -0.004805395 0.005560174 0.008155412 0.001755950 -0.000253841 0.000608211 -0.005119686 -0.005203775 -0.014174391 0.015349795 0.000533930 0.036727434 0.006279834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.174311349402 -870.174327569072 -0.000016219670 -870.174327668504 -0.000000099432 -870.174687930620 -0.000360262116 -870.174687999549 -0.000000068929 -870.174687995511 0.000000004038 -870.174688048500 -0.000000052989 -870.174688048794 -0.000000000294 -870.174688048798 -0.000000000004 -870.174688049 9 8.663078536094e+02 -3.649883029732e+03 1.108172076178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243013. IVT= 129588 IEndB= 129588 NGot= 2818572288 MDV= 2653813116 LenX= 2653813116 LenY= 2653776575 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.05667 0.00012 0.00007 0.06973 -0.00005 -0.14364 0.21202 0.65660 -0.90877 0.91945 0.05537 0.11546 -0.34401 0.69965 -1.18885 -0.24957 -0.26172 -0.04793 -0.00058 0.04177 0.16657 0.09394 0.19651 -0.00061 0.02504 -0.03375 0.00051 0.00453 0.00005 0.00145 -0.00105 0.13572 0.00043 0.00024 0.26967 -0.00686 -0.07207 0.00065 -0.07661 0.00121 0.11205 0.16432 0.18420 0.00015 -0.15822 0.11598 -0.07738 0.03899 -0.00010 -0.10656 0.36841 -0.21138 -0.01084 -0.00076 0.00773 -0.01089 0.01372 -0.01652 -0.01771 0.01473 0.00698 0.00118 -0.00357 -0.00057 -0.04313 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74103 1.22739 0.97695 1.00987 1.06888 0.89680 1.78856 1.79488 1.81269 0.21266 0.21175 0.20980 0.57222 0.65220 0.87018 0.37162 0.58735 1.03968 1.17431 0.81421 0.72345 0.61936 0.85884 0.87768 0.91468 0.04947 0.14263 0.21091 1.17431 0.81421 0.72353 0.61878 0.85931 0.87752 0.91408 0.04962 0.14355 0.20957 1.17431 0.81421 0.72351 0.61934 0.85894 0.87770 0.91456 0.04950 0.14341 0.20790 1.17431 0.81421 0.72357 0.61863 0.85909 0.87750 0.91426 0.04886 0.14344 0.20821 1.17431 0.81421 0.72377 0.61991 0.85672 0.87796 0.91676 0.04785 0.14054 0.20847 1.17431 0.81422 0.72387 0.61774 0.85959 0.87744 0.91388 0.04682 0.14350 0.20148 1.17431 0.81422 0.72413 0.62044 0.85444 0.87855 0.91709 0.04839 0.14087 0.19415 1.17432 0.81423 0.72487 0.61180 0.85857 0.87677 0.91373 0.03972 0.13953 0.19984 1.17430 0.81426 0.72397 0.60544 0.84331 0.88263 0.93112 0.01779 0.13289 0.18810 1.17431 0.81428 0.72449 0.60700 0.85290 0.87934 0.91626 0.04825 0.14166 0.19831 1.17437 0.81419 0.71693 0.79201 0.80182 0.87002 0.94903 0.11291 0.17051 0.31708 1.17427 0.81436 0.72499 0.68409 0.88423 0.89847 0.91572 0.16958 0.19736 0.23345 0.51384 0.29198 0.51385 0.29202 0.51389 0.29308 0.51389 0.29314 0.51383 0.29311 0.51383 0.29302 0.51379 0.29397 0.51379 0.29401 0.51360 0.29145 0.51360 0.29143 0.51368 0.29697 0.51368 0.29702 0.51349 0.29414 0.51348 0.29423 0.51355 0.29872 0.51355 0.29868 0.51184 0.27122 0.51184 0.27118 0.51420 0.29107 0.51420 0.29110 0.51182 0.23186 0.51181 0.23191 0.51096 0.27937 0.51144 0.27360 0.51096 0.27935 0.49494 0.40973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.044502 -0.385537 -0.384492 -0.383368 -0.382084 -0.380491 -0.372847 -0.366609 -0.353373 -0.313809 -0.356800 -0.718875 -0.696512 0.194180 0.194135 0.193029 0.192974 0.193065 0.193147 0.192241 0.192198 0.194947 0.194978 0.189352 0.189295 0.192374 0.192288 0.187726 0.187768 0.216944 0.216982 0.194728 0.194703 0.256323 0.256282 0.209669 0.214961 0.209686 0.095322 0.00000 4.38794743e-01 6.59230172e-01 7.10535512e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1153 1.6756 0.0181 2.0129 -106.3704 -94.3022 -92.5482 -13.1283 -0.1559 0.0000 -8.6301 3.4380 5.1921 -13.1283 -0.1559 0.0000 223.6762 11.5274 0.4607 54.5505 115.8363 1.4922 62.8646 4.9814 0.1206 -0.1170 -15920.2744 -339.1485 -180.7472 -875.8354 -10.7713 -67.7317 -0.6819 -0.0705 -0.2850 -2665.3932 -2651.1447 -76.0928 0.5269 0.4100 -37.4387 0 -870.174688 8.121E-9 1.33E-5 -6.4162836,2.5560832,3.8602004,-9.7605738,-0.1158728,0.0000109 C01 [X(C12H26S1)] 0.4387947 0.6592302 0.0071054 @ 0.000000111 -0.000002077 -0.000007545 0.000006554 -0.000014071 0.000000214 -0.000004796 0.000012272 -0.000001184 -0.000004645 0.000011200 -0.000001921 -0.000005911 -0.000020204 -0.000002378 -0.000002314 -0.000012615 0.000003386 -0.000011047 0.000039326 -0.000003851 0.000001479 0.000015298 -0.000005760 0.000009929 -0.000037670 -0.000003455 -0.000054006 0.000044987 0.000009960 -0.000000516 0.000021571 -0.000004611 0.000032238 -0.000076699 -0.000002399 0.000000315 -0.000015696 0.000001302 -0.000005647 -0.000000130 -0.000002705 0.000003569 -0.000003559 0.000008003 0.000002944 -0.000001903 -0.000004517 -0.000002356 0.000006478 0.000003957 0.000000268 0.000003945 0.000005687 0.000001611 -0.000000370 -0.000006831 -0.000001000 -0.000000748 -0.000001866 0.000002166 -0.000001350 0.000009361 0.000002149 -0.000001727 0.000007987 -0.000001551 -0.000001580 -0.000004749 0.000005292 -0.000006736 -0.000001788 -0.000001352 -0.000003152 0.000002513 0.000000051 0.000000879 -0.000007576 -0.000000457 0.000009991 0.000001986 -0.000001593 0.000006406 0.000006850 -0.000001456 0.000002500 -0.000000966 0.000011523 -0.000016868 -0.000006698 0.000008556 -0.000008560 0.000004335 0.000000452 -0.000003484 -0.000005326 0.000000244 -0.000004570 0.000003551 0.000001799 0.000022400 -0.000010840 -0.000004220 0.000022246 0.000008746 0.000001493 -0.000000646 0.000006172 0.000010629 0.000007064 -0.000001329 -0.000001176 -0.000004918 -0.000003120 0.000000667 0.000012773 0.000007407 176.19339999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000008195 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H26S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.19339999999994 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31839.inp" -scrdir="/scratch/" chk=000008195-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008195 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 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000013 0.011970 0.002734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056628e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.2283979645 190 428 190 57 57 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.957813 0.000000 9.313389 1.545384 0.000000 6.758041 1.545347 2.582052 0.000000 10.539246 2.582687 1.545346 3.965507 0.000000 5.378497 2.581811 3.964962 1.545340 5.164498 0.000000 11.881060 3.966029 2.582717 5.164769 1.545500 6.511395 0.000000 4.237579 3.964072 5.162437 2.580386 6.509966 1.545874 7.745152 0.000000 13.121543 5.165731 3.966133 6.512025 2.583044 7.747542 1.545362 9.076968 0.000000 2.808494 5.158184 6.505893 3.960954 7.740870 2.576378 9.072599 1.547518 10.323914 0.000000 14.454637 6.513005 5.165889 7.747941 3.966783 9.078912 2.583173 10.328323 1.545977 11.646924 0.000000 1.905685 6.486310 7.720508 5.138459 9.052699 3.941977 10.303222 2.558073 11.626618 1.537301 12.886391 0.000000 15.697386 7.742207 6.507228 9.073337 5.159521 10.324017 3.961483 11.645039 2.576482 12.900385 1.544122 14.197727 0.000000 8.011237 1.110212 2.180025 2.180295 2.811412 2.810518 4.253938 4.253006 5.284143 5.275659 6.692696 6.667708 7.821448 0.000000 8.010996 1.110201 2.180003 2.180132 2.811091 2.810481 4.253508 4.252019 5.283505 5.275446 6.691781 6.666382 7.820461 1.775774 0.000000 9.459965 2.180155 1.110299 2.810739 2.179993 4.252818 2.811276 5.280556 4.253779 6.686025 5.283969 7.799891 6.687306 2.535485 3.095575 0.000000 9.459538 2.180145 1.110299 2.810375 2.179902 4.252622 2.810896 5.279500 4.253319 6.685642 5.283090 7.798489 6.686471 3.095588 2.535646 1.775864 0.000000 6.958763 2.179768 2.810241 1.110254 4.252511 2.180403 5.281997 2.808193 6.690139 4.250444 7.825945 5.255745 9.202041 3.095515 2.535133 3.133771 2.581327 0.000000 6.958966 2.179845 2.810223 1.110248 4.252821 2.180404 5.282375 2.809464 6.690745 4.250622 7.826781 5.257258 9.202983 2.535578 3.095448 2.581705 3.133082 1.776114 0.000000 10.580203 2.811579 2.180204 4.253814 1.110269 5.283052 2.180109 6.690377 2.811625 7.820186 4.254740 9.184114 5.276976 2.583307 3.134446 2.535610 3.095582 4.787368 4.446174 0.000000 10.579374 2.811215 2.180111 4.253246 1.110259 5.282480 2.180070 6.689158 2.811419 7.819427 4.254159 9.182515 5.276402 3.134454 2.582570 3.095577 2.535583 4.445165 4.787137 1.775679 0.000000 5.456439 2.810466 4.252895 2.180216 5.282616 1.109900 6.690651 2.180440 7.826792 2.803286 9.208287 4.231410 10.383082 3.133428 2.582121 4.787201 4.445799 2.536125 3.095797 5.461737 5.164691 0.000000 5.455543 2.811698 4.253669 2.180236 5.284112 1.109905 6.691940 2.180588 7.828572 2.802391 9.210074 4.231751 10.385185 2.583498 3.135492 4.445918 4.787714 3.095813 2.535154 5.166804 5.463228 1.776094 0.000000 11.996389 4.253831 2.811336 5.282886 2.180208 6.690665 1.110359 7.824452 2.180060 9.202712 2.811828 10.362913 4.250779 4.446709 4.787846 2.582788 3.134048 5.461055 5.164493 2.535664 3.095645 7.042465 6.815862 0.000000 11.995533 4.253511 2.811152 5.282295 2.180230 6.690103 1.110360 7.823269 2.180003 9.201944 2.811121 10.361350 4.250268 4.787946 4.446087 3.134241 2.582174 5.163501 5.460659 3.095691 2.535759 6.814564 7.043156 1.775842 0.000000 4.551451 4.251010 5.279467 2.808122 6.688172 2.179966 7.823352 1.109974 9.205370 2.184657 10.386921 2.789069 11.745698 4.445056 4.785549 5.161539 5.457230 3.130649 2.579835 6.813723 7.039995 3.095281 2.535033 7.744325 7.943998 0.000000 4.551317 4.250692 5.279773 2.809039 6.687647 2.179883 7.823169 1.109984 9.204583 2.184674 10.386248 2.787861 11.744601 4.786145 4.442526 5.459679 5.160772 2.579447 3.134236 7.040656 6.811153 2.533813 3.095331 7.945753 7.742945 1.777847 0.000000 13.154994 5.284930 4.255086 6.692396 2.812786 7.827905 2.181045 9.207576 1.110336 10.384159 2.179711 11.729211 2.802291 5.463970 5.166792 4.789132 4.447437 6.815530 7.043668 3.135528 2.584222 7.748913 7.951710 3.096323 2.536685 9.465296 9.295992 0.000000 13.156535 5.285900 4.255688 6.693458 2.813417 7.829114 2.181091 9.209224 1.110340 10.385576 2.179778 11.731260 2.802335 5.168434 5.464429 4.448175 4.789259 7.044102 6.817145 2.585128 3.136197 7.950851 7.751931 2.536308 3.096316 9.298935 9.466134 1.775709 0.000000 2.953641 5.280738 6.688260 4.251381 7.824575 2.809868 9.205593 2.183133 10.388076 1.108095 11.752041 2.173527 12.952499 5.162518 5.460615 6.811756 7.040206 4.786625 4.443457 7.745824 7.947003 3.134141 2.579020 9.295802 9.464000 2.537093 3.099025 10.481756 10.330951 0.000000 2.954371 5.279303 6.687591 4.251284 7.822935 2.808693 9.204438 2.183191 10.386182 1.108093 11.750399 2.173447 12.950304 5.457915 5.160824 7.039942 6.812010 4.444923 4.786705 7.945074 7.743394 2.578705 3.130631 9.463630 9.294835 3.099054 2.538183 10.327616 10.480563 1.779929 0.000000 14.547123 6.689617 5.281318 7.824655 4.251856 9.205829 2.809009 10.385442 2.178270 11.746085 1.109314 12.931709 2.182311 6.814456 7.040937 5.163613 5.459261 7.945331 7.745317 4.445116 4.785815 9.464441 9.298099 2.580826 3.131552 10.325147 10.476369 3.093442 2.533535 11.820431 11.951986 0.000000 14.545629 6.688760 5.280761 7.823664 4.251358 9.204706 2.808933 10.383892 2.178236 11.744735 1.109322 12.929760 2.182346 7.040994 6.812584 5.459825 5.162143 7.743469 7.945216 4.785893 4.443849 9.295455 9.465089 3.132541 2.579969 10.475042 10.322912 2.533391 3.093468 11.952269 11.818084 1.774518 0.000000 2.484489 6.704017 7.842529 5.298617 9.222280 4.264218 10.405938 2.826304 11.768840 2.188749 12.977500 1.103310 14.322766 6.825546 7.054031 7.764665 7.965978 5.480646 5.182974 9.311586 9.479707 4.795368 4.450369 10.347449 10.498854 2.603212 3.157243 11.972852 11.840938 2.527707 3.097343 12.928273 13.049033 0.000000 2.484497 6.703331 7.842577 5.299166 9.221376 4.263783 10.405528 2.826967 11.767678 2.188701 12.976618 1.103317 14.321302 7.054600 6.822134 7.968694 7.763337 5.182042 5.484312 9.480355 9.308037 4.448119 4.795240 10.500971 10.345493 3.160232 2.602667 11.836979 11.973704 3.097346 2.526975 13.050779 12.925449 1.801246 0.000000 15.764045 7.860630 6.723071 9.240390 5.316458 10.422886 4.283068 11.784311 2.842161 12.987082 2.197778 14.319291 1.106519 7.983481 7.781526 7.073269 6.844845 9.328588 9.497868 5.495748 5.198959 10.363645 10.517649 4.814143 4.472538 11.986620 11.852239 2.614745 3.163230 13.066955 12.942348 3.108341 2.548537 14.527549 14.414714 0.000000 16.628473 8.673370 7.362968 9.944148 6.100205 11.249986 4.782115 12.524070 3.540468 13.823416 2.205294 15.081865 1.105661 8.792266 8.790982 7.466784 7.465561 10.019687 10.020889 6.267438 6.266481 11.341189 11.343409 4.940407 4.939368 12.584440 12.583311 3.818956 3.819438 13.902282 13.900152 2.531686 2.531101 15.175848 15.174476 1.787490 0.000000 15.766318 7.862222 6.724190 9.241969 5.317708 10.424745 4.283663 11.786449 2.842993 12.989173 2.197821 14.321845 1.106518 7.784143 7.984388 6.846331 7.073523 9.498478 9.330884 5.200839 5.496883 10.517348 10.367636 4.472945 4.814198 11.855725 11.987641 3.164494 2.615719 12.946653 13.066410 2.547911 3.108380 14.419226 14.528616 1.785533 1.787482 0.000000 1.386398 8.937871 10.201152 7.619401 11.514071 6.367721 12.783701 5.039700 14.092970 3.819999 15.366769 2.483819 16.666898 9.060464 9.058549 10.270995 10.269039 7.710853 7.712964 11.610073 11.607919 6.535687 6.536738 12.839576 12.837484 5.180355 5.178178 14.170971 14.173560 4.093274 4.091957 15.410841 15.408367 2.712564 2.709995 16.770633 17.560097 16.773727 0.000000 C12H26S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:13,11,9,7,5,3,2,4,6,8,10,12,1/rA:39SCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.8922738 0.0918659 0.0910797 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= 9045 NPrTT= 43128 LenC2= 7046 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.20D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 168 168 168 169 170 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -869.797383224579 -869.914771418530 -0.117388193951 -870.171317210243 -0.256545791713 -870.169777645782 0.001539564461 -870.174252534043 -0.004474888261 -870.174311652924 -0.000059118881 -870.174317694888 -0.000006041965 -870.174691019952 -0.000373325064 -870.174691109419 -0.000000089467 -870.174691110565 -0.000000001146 -870.174691138836 -0.000000028271 -870.174691139112 -0.000000000276 -870.174691139156 -0.000000000044 -870.174691139137 0.000000000020 -870.174691139 14 8.663078403421e+02 -3.649882975086e+03 1.108172045640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243337. IVT= 129912 IEndB= 129912 NGot= 4160749568 MDV= 3995990072 LenX= 3995990072 LenY= 3995953531 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= 18145 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124792. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.45D+02 3.42D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 6.87D+00 7.25D-01. 117 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 4.76D-02 4.32D-02. 115 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.44D-05 5.08D-04. 39 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 1.11D-09 3.55D-06. 2 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 4.81D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 507 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.194 -1.592 128.039 -0.024 -0.046 112.381 241.030 -6.040 219.236 -0.048 -0.118 197.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.600S 2017-04-16T02:05:20.000+02:00 -88.06981 -9.92476 -9.89761 -9.89318 -9.88843 -9.88627 -9.88499 -9.88464 -9.88378 -9.88310 -9.88269 -9.88233 -9.87683 -7.67167 -5.69508 -5.69046 -5.67992 -0.73793 -0.72604 -0.71173 -0.69152 -0.66669 -0.63803 -0.60567 -0.57069 -0.53799 -0.52044 -0.51321 -0.50731 -0.50472 -0.43249 -0.42242 -0.40810 -0.39442 -0.38855 -0.37953 -0.37069 -0.36523 -0.35915 -0.34924 -0.34014 -0.32693 -0.32229 -0.31594 -0.30542 -0.29616 -0.29077 -0.28507 -0.28299 -0.27994 -0.27612 -0.27537 -0.27384 -0.27064 -0.26868 -0.24985 -0.19321 0.00489 0.02527 0.08482 0.08623 0.08901 0.09270 0.10146 0.10602 0.11660 0.11849 0.13614 0.14113 0.14324 0.14922 0.14947 0.15455 0.16175 0.16863 0.17010 0.17892 0.18120 0.18478 0.18599 0.18670 0.19157 0.19742 0.19874 0.20134 0.20611 0.20977 0.21358 0.23078 0.23506 0.23704 0.24009 0.24633 0.24867 0.26738 0.27272 0.28136 0.29094 0.29441 0.30495 0.30879 0.30917 0.31085 0.31840 0.32219 0.32642 0.35061 0.35285 0.36039 0.36650 0.38647 0.38782 0.39054 0.41457 0.42277 0.43391 0.43742 0.46277 0.47061 0.47351 0.48875 0.49206 0.50228 0.51103 0.52243 0.53755 0.54113 0.55556 0.56571 0.57671 0.58735 0.62512 0.65511 0.71343 0.77924 0.81610 0.83770 0.85964 0.89164 0.90521 0.93569 0.94733 0.96460 0.96728 0.96969 0.99393 0.99633 1.00205 1.00608 1.02489 1.02560 1.05815 1.08599 1.09225 1.10296 1.10556 1.11808 1.13968 1.14142 1.16104 1.16787 1.17337 1.17940 1.17957 1.18116 1.19144 1.21487 1.26677 1.32176 1.33764 1.41138 1.48822 1.56526 5.12004 5.14567 5.20093 7.32792 22.47849 22.52358 22.55997 22.58456 22.60745 22.62918 22.64780 22.66290 22.67529 22.68670 22.69348 22.69561 191.55426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.044501 -0.385537 -0.384492 -0.383368 -0.382084 -0.380491 -0.372848 -0.366608 -0.353370 -0.313812 -0.356806 -0.718876 -0.696511 0.194180 0.194135 0.193028 0.192975 0.193065 0.193147 0.192242 0.192197 0.194947 0.194979 0.189352 0.189296 0.192374 0.192288 0.187726 0.187768 0.216946 0.216982 0.194729 0.194704 0.256324 0.256283 0.209669 0.214961 0.209686 0.095322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C C C C C C C 0.050821 0.002778 0.001510 0.002844 0.002355 0.009434 0.005800 0.018055 0.022124 0.120116 0.032627 -0.206270 -0.062194 0.00000 -4.43689032e-01 6.55977739e-01 -3.05014955e-03 2.06194079e+02 -1.59209627e+00 1.28039026e+02 -2.37885100e-02 -4.59607743e-02 1.12381066e+02 -3.5716 -0.0022 -0.0017 -0.0003 7.9101 20.3514 25.6177 27.1480 49.9519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0748 25.7641 42.2304 50.8945 72.3475 77.2415 88.1939 106.7592 122.6139 132.6269 132.8657 144.7077 157.6366 159.6716 161.4936 215.9395 225.7218 286.5750 314.6087 393.3878 415.1119 482.6762 491.2537 692.8301 722.7196 724.6662 730.4320 742.7714 761.6630 790.1599 813.7455 832.4217 882.4658 887.1441 934.8309 980.6591 984.5796 989.6872 1017.3113 1026.4832 1035.2752 1053.4587 1067.5226 1071.5327 1076.9991 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