Gaussian 09 GINC-KIMIK2075 CBGUSER 000210727 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29832.inp" -scrdir="/scratch/" chk=000210727.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210727 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 16 17 17 11 31 10 12 13 10 13 16 12 13 23 8 9 10 12 11 18 19 15 20 21 14 22 24 25 26 17 27 28 29 30 32 33 1.4365 0.9848 1.2126 1.2128 1.2114 1.4217 1.4252 1.4915 1.4187 1.4224 1.0341 1.5416 1.5511 1.536 1.5371 1.5409 1.1103 1.1113 1.5011 1.1149 1.1128 1.5217 1.117 1.0961 1.0994 1.0967 1.3308 1.0962 1.105 1.1034 1.1056 1.0816 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 18 7 7 7 15 15 20 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 24 24 25 9 9 17 5 5 5 28 28 29 15 15 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 13 16 16 13 23 23 9 10 12 10 12 12 11 18 19 18 19 19 15 20 21 20 21 21 5 7 7 8 14 22 14 22 22 6 7 7 5 6 6 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 32 33 33 111.6026 125.4786 118.2759 116.0913 126.0296 117.4558 115.9906 111.4033 108.3996 107.6057 108.2935 105.8567 115.3127 112.5572 108.8117 109.6075 110.5211 109.4673 105.6399 113.8355 108.4483 109.7828 110.3816 108.7132 105.3373 119.1187 122.9498 117.9008 109.2311 110.7818 101.6414 111.8127 111.3906 111.527 118.386 124.0993 117.3004 123.1235 121.0204 115.8474 112.7351 110.5334 111.7367 106.9882 107.3476 107.215 122.9487 115.2378 121.8024 110.1838 110.5081 109.9867 108.5255 109.0894 108.5033 122.8861 124.3354 112.7781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 12 12 23 23 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 27 27 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 8 14 22 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 11 18 19 11 18 19 11 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 14 22 1 14 22 1 14 22 17 27 17 27 17 27 24 25 26 24 25 26 24 25 26 32 33 32 33 -71.3121 52.2821 170.8959 174.6053 -7.3514 -0.6915 177.3518 179.6345 0.6931 -4.9773 176.0813 -146.2852 93.7861 -25.9887 37.9786 -81.9502 158.275 -173.7481 11.3508 -2.4196 -177.3206 178.1664 -2.8682 6.7261 -174.3085 178.0846 55.2295 -59.8381 -62.8581 174.2868 59.2192 62.4726 -60.3825 -175.4501 54.8934 -68.388 177.0104 -64.2272 172.4914 57.8898 171.5764 48.295 -66.3066 -46.441 135.5961 74.5587 -103.4042 -167.1013 14.9357 47.6291 -137.7891 -71.5895 102.9923 168.721 -16.6972 -48.845 -171.827 62.6345 73.0464 -49.9356 -175.4741 -171.0015 66.0164 -59.522 -142.6723 38.5237 -20.4502 160.7457 94.6224 -84.1817 -67.8684 51.8162 171.1277 54.2287 173.9134 -66.7752 179.692 -60.6233 58.6881 -178.3782 1.4001 0.3489 -179.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 46158 LenC2= 8431 LenP2D= 27980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00261 0.00289 0.00452 0.00465 0.00492 0.00805 0.01012 0.01222 0.01387 0.01425 0.01570 0.01684 0.02559 0.03000 0.03007 0.03162 0.03829 0.04019 0.04216 0.04356 0.04734 0.04758 0.05377 0.05458 0.05641 0.05670 0.05953 0.07371 0.07498 0.07664 0.08063 0.08261 0.09485 0.12330 0.12948 0.14182 0.15127 0.15695 0.15863 0.15956 0.15998 0.16001 0.16007 0.16023 0.16041 0.16168 0.16189 0.17367 0.18548 0.20087 0.21810 0.22228 0.23024 0.23943 0.24441 0.24822 0.24960 0.25132 0.25994 0.27112 0.28093 0.28644 0.29704 0.29989 0.31914 0.32065 0.32279 0.32348 0.32449 0.32586 0.33079 0.33152 0.33307 0.33472 0.33701 0.33939 0.34095 0.34152 0.35491 0.35885 0.36235 0.37099 0.38923 0.39668 0.41658 0.42167 0.42587 0.50434 0.59232 0.77438 0.98570 0.98950 RFO step: Lambda=-2.25667594D-07. 1 2 3 0.00125390 0.00000120 0.00000000 0.00000094 0.00000020 0.00000020 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 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 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 2.80666 1.87708 2.38438 2.38590 2.37605 2.67425 2.67165 2.80364 2.64344 2.65658 1.93726 2.93117 3.01527 2.90513 2.89943 2.92235 2.09184 2.08540 2.86012 2.08954 2.09786 2.90281 2.08453 2.09251 2.08516 2.08911 2.56338 2.07566 2.07795 2.08504 2.07679 2.07051 2.07409 1.89597 2.17190 2.07181 2.03586 2.22770 2.04446 2.00609 1.92123 1.92673 1.91367 1.87870 1.82650 1.99367 1.97873 1.87388 1.89839 1.92251 1.90127 1.88683 2.00114 1.86305 1.88515 1.92116 1.91618 1.87221 2.09873 2.11832 2.06420 1.93831 1.94105 1.79505 1.95560 1.90875 1.91834 2.09991 2.14951 2.02826 2.14445 2.11877 2.01994 1.93753 1.92535 1.93361 1.89344 1.88133 1.89110 2.15896 2.03635 2.08768 1.89990 1.92735 1.88696 1.90052 1.94495 1.90435 2.11855 2.12628 2.03834 -1.16881 1.02184 3.07432 3.01458 -0.19280 -0.03257 3.04323 -3.11550 0.01853 -0.06658 3.06746 -2.55289 1.64475 -0.43750 0.67582 -1.40972 2.79122 -3.03548 0.21520 -0.00661 -3.03912 3.10126 -0.03289 0.07029 -3.06386 -3.05065 1.10505 -0.93274 -0.97905 -3.10654 1.13886 1.23224 -0.89524 -2.93303 0.97801 -1.15434 3.12039 -1.12282 3.02802 1.01956 3.03304 0.90069 -1.10776 -0.68931 2.51885 1.40804 -1.66699 -2.85525 0.35291 0.72459 -2.52949 -1.33560 1.69350 2.89751 -0.35658 -0.75541 -2.93791 1.21373 1.34471 -0.83779 -2.96935 -2.87170 1.22898 -0.90257 -2.20620 0.95672 -0.10571 3.05721 1.95143 -1.16884 -1.13068 0.96879 3.06279 1.05031 -3.13341 -1.03941 -3.10681 -1.00734 1.08666 -3.10381 0.03279 0.01586 -3.13072 -0.00007 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00010 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00007 -0.00004 0.00007 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00007 0.00004 -0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00012 -0.00005 0.00003 -0.00012 0.00004 -0.00001 0.00009 0.00002 0.00001 0.00008 -0.00014 -0.00006 -0.00009 0.00014 0.00001 0.00004 -0.00010 0.00000 0.00008 -0.00005 -0.00003 0.00005 -0.00008 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00008 -0.00012 -0.00013 0.00015 0.00016 0.00012 0.00013 0.00097 -0.00058 0.00100 -0.00055 -0.00050 -0.00052 -0.00051 -0.00053 -0.00055 -0.00054 -0.00046 -0.00024 -0.00039 -0.00017 -0.00089 0.00063 -0.00096 0.00057 0.00044 0.00027 0.00033 0.00034 0.00016 0.00022 0.00031 0.00014 0.00020 0.00153 0.00143 0.00135 0.00160 0.00150 0.00142 0.00164 0.00154 0.00146 0.00026 0.00024 0.00030 0.00028 0.00027 0.00025 0.00006 -0.00018 -0.00011 -0.00035 0.00002 -0.00022 0.00010 0.00017 0.00011 0.00024 0.00032 0.00026 0.00013 0.00020 0.00014 -0.00050 -0.00046 -0.00034 -0.00030 -0.00038 -0.00033 0.00008 0.00009 0.00012 0.00008 0.00009 0.00012 0.00015 0.00015 0.00018 -0.00002 -0.00004 -0.00007 -0.00008 -0.00048 -0.00005 -0.00006 -0.00004 0.00002 -0.00012 0.00006 -0.00001 -0.00004 -0.00009 -0.00003 0.00019 -0.00012 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00009 0.00001 0.00001 0.00006 0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00009 0.00032 0.00001 0.00003 -0.00001 -0.00018 0.00002 0.00012 -0.00016 -0.00006 -0.00005 0.00026 -0.00007 0.00008 -0.00005 0.00000 -0.00006 -0.00019 0.00028 0.00003 0.00015 -0.00030 -0.00008 0.00009 0.00009 0.00004 -0.00016 0.00005 0.00011 -0.00007 0.00024 0.00008 -0.00003 -0.00003 -0.00019 0.00005 -0.00019 0.00022 -0.00015 -0.00002 0.00016 0.00014 -0.00011 -0.00008 0.00000 0.00006 -0.00001 -0.00007 -0.00001 0.00008 0.00015 0.00006 -0.00012 -0.00014 -0.00004 0.00010 0.00003 -0.00001 -0.00001 0.00031 0.00040 0.00034 0.00133 0.00123 0.00101 0.00090 0.00069 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-0.00010 -0.00003 0.00014 -0.00003 0.00007 0.00004 0.00001 -0.00005 -0.00011 0.00014 -0.00004 0.00006 -0.00016 -0.00007 0.00013 -0.00001 0.00004 -0.00008 0.00000 0.00007 -0.00002 0.00016 0.00005 -0.00004 0.00000 -0.00016 0.00002 -0.00015 0.00018 -0.00013 -0.00001 0.00012 0.00012 -0.00005 -0.00007 -0.00002 0.00005 -0.00002 -0.00005 -0.00005 0.00010 0.00012 0.00005 -0.00008 -0.00011 -0.00005 0.00008 0.00004 0.00001 -0.00004 0.00023 0.00028 0.00021 0.00149 0.00139 0.00113 0.00103 0.00166 -0.00115 0.00201 -0.00080 0.00264 0.00267 0.00259 0.00230 0.00233 0.00226 -0.00006 -0.00060 -0.00041 -0.00095 -0.00200 0.00076 -0.00166 0.00111 -0.00011 -0.00001 0.00005 -0.00004 0.00007 0.00013 -0.00004 0.00007 0.00013 0.00038 0.00029 0.00036 0.00045 0.00036 0.00043 0.00031 0.00022 0.00029 -0.00129 -0.00118 -0.00132 -0.00122 -0.00122 -0.00112 0.00025 0.00082 0.00033 0.00090 0.00015 0.00071 0.00020 0.00003 0.00025 0.00017 0.00000 0.00022 0.00014 -0.00003 0.00019 0.00153 0.00142 0.00146 0.00135 0.00159 0.00148 -0.00085 -0.00084 -0.00094 -0.00079 -0.00077 -0.00087 -0.00092 -0.00090 -0.00101 -0.00008 -0.00013 0.00003 -0.00002 2.80621 1.87703 2.38429 2.38582 2.37602 2.67420 2.67171 2.80363 2.64342 2.65651 1.93725 2.93135 3.01516 2.90513 2.89945 2.92239 2.09183 2.08540 2.86002 2.08955 2.09786 2.90285 2.08457 2.09245 2.08514 2.08908 2.56335 2.07562 2.07797 2.08504 2.07680 2.07046 2.07401 1.89627 2.17193 2.07186 2.03582 2.22755 2.04447 2.00619 1.92118 1.92662 1.91365 1.87883 1.82647 1.99374 1.97877 1.87389 1.89834 1.92240 1.90141 1.88679 2.00120 1.86289 1.88508 1.92129 1.91617 1.87226 2.09865 2.11832 2.06428 1.93828 1.94121 1.79510 1.95557 1.90875 1.91819 2.09994 2.14936 2.02844 2.14431 2.11876 2.02006 1.93764 1.92530 1.93354 1.89343 1.88138 1.89108 2.15890 2.03631 2.08778 1.90002 1.92740 1.88687 1.90041 1.94489 1.90443 2.11859 2.12628 2.03830 -1.16859 1.02213 3.07452 3.01607 -0.19141 -0.03144 3.04426 -3.11384 0.01738 -0.06456 3.06666 -2.55026 1.64741 -0.43491 0.67813 -1.40739 2.79347 -3.03554 0.21459 -0.00702 -3.04007 3.09926 -0.03213 0.06863 -3.06276 -3.05077 1.10504 -0.93269 -0.97909 -3.10647 1.13899 1.23220 -0.89517 -2.93290 0.97838 -1.15405 3.12075 -1.12237 3.02838 1.01999 3.03335 0.90091 -1.10748 -0.69060 2.51766 1.40672 -1.66821 -2.85648 0.35179 0.72484 -2.52868 -1.33526 1.69440 2.89765 -0.35587 -0.75520 -2.93787 1.21398 1.34487 -0.83780 -2.96913 -2.87156 1.22895 -0.90238 -2.20467 0.95814 -0.10425 3.05856 1.95302 -1.16736 -1.13153 0.96796 3.06185 1.04952 -3.13418 -1.04029 -3.10773 -1.00824 1.08565 -3.10389 0.03266 0.01589 -3.13074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.005146 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.836359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 16 17 17 11 31 10 12 13 10 13 16 12 13 23 8 9 10 12 11 18 19 15 20 21 14 22 24 25 26 17 27 28 29 30 32 33 1.4852 0.9933 1.2618 1.2626 1.2573 1.4152 1.4138 1.4836 1.3988 1.4058 1.0252 1.5511 1.5956 1.5373 1.5343 1.5464 1.107 1.1035 1.5135 1.1057 1.1101 1.5361 1.1031 1.1073 1.1034 1.1055 1.3565 1.0984 1.0996 1.1034 1.099 1.0957 1.0976 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 18 7 7 7 15 15 20 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 24 24 25 9 9 17 5 5 5 28 28 29 15 15 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 13 16 16 13 23 23 9 10 12 10 12 12 11 18 19 18 19 19 15 20 21 20 21 21 5 7 7 8 14 22 14 22 22 6 7 7 5 6 6 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 32 33 33 108.6311 124.4406 118.7062 116.6463 127.6376 117.139 114.9405 110.0781 110.3933 109.6453 107.6414 104.6506 114.2288 113.373 107.3653 108.7699 110.1518 108.9347 108.1072 114.6567 106.7449 108.0113 110.0741 109.7889 107.27 120.2484 121.3709 118.2702 111.0567 111.2141 102.849 112.0478 109.3634 109.9129 120.3161 123.1576 116.2106 122.8677 121.3969 115.734 111.0121 110.3145 110.7879 108.4863 107.7924 108.3522 123.6992 116.6744 119.6153 108.8563 110.4289 108.1147 108.8919 111.4372 109.1111 121.3842 121.8268 116.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 12 12 23 23 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 27 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 8 14 22 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 11 18 19 11 18 19 11 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 14 22 1 14 22 1 14 22 17 27 17 27 17 27 24 25 26 24 25 26 24 25 26 32 33 32 -66.968 58.5472 176.1455 172.7228 -11.0469 -1.8662 174.3641 -178.5049 1.0619 -3.8145 175.7523 -146.2699 94.2371 -25.0668 38.7218 -80.7712 159.9249 -173.9201 12.3298 -0.3786 -174.1288 177.6891 -1.8845 4.0272 -175.5465 -174.7894 63.3147 -53.442 -56.0955 -177.9914 65.2519 70.6023 -51.2936 -168.0504 56.0357 -66.139 178.7851 -64.3328 173.4926 58.4166 173.7805 51.6058 -63.4701 -39.4947 144.3193 80.6747 -95.5113 -163.5938 20.2202 41.5162 -144.9293 -76.524 97.0306 166.0148 -20.4306 -43.2817 -168.3297 69.5414 77.0459 -48.0021 -170.1311 -164.5365 70.4155 -51.7135 -126.406 54.8161 -6.057 175.1651 111.8086 -66.9693 -64.7831 55.5077 175.4848 60.1781 -179.5312 -59.554 -178.0071 -57.7163 62.2608 -177.8354 1.8788 0.9085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.145623 0.000000 2.719134 4.785625 0.000000 4.669531 4.593222 4.554980 0.000000 3.812350 2.273584 4.089530 2.320757 0.000000 3.109352 4.081322 2.262644 2.294950 2.412919 0.000000 2.848356 2.419819 2.433898 4.187981 2.534544 2.524979 0.000000 2.428163 2.884000 2.894646 5.406319 3.683603 3.679207 1.541643 0.000000 4.297070 3.098612 3.043444 4.989679 3.439656 3.388469 1.551127 2.554987 0.000000 3.411357 1.212573 3.732296 3.633265 1.421659 2.873148 1.535964 2.496131 2.502164 0.000000 1.436506 3.379685 3.380770 5.360911 3.876022 3.880561 2.563870 1.540871 3.937212 3.018003 0.000000 2.494986 3.722931 1.212834 3.616099 2.882044 1.418665 1.537081 2.484500 2.464042 2.596276 2.998672 0.000000 3.741425 3.602332 3.594660 1.211443 1.425246 1.422387 2.978481 4.213421 3.867492 2.530705 4.296531 2.531729 0.000000 2.435199 4.602639 4.388990 6.828462 5.378406 5.292292 3.909205 2.536185 5.084984 4.451876 1.521674 4.312818 5.795725 0.000000 5.217637 3.040480 4.405428 6.113437 4.216172 4.761659 2.557550 3.013104 1.501076 3.039658 4.469673 3.838313 5.001592 5.403474 0.000000 4.979434 2.730163 5.572799 2.764226 1.491488 3.761837 3.903231 4.896586 4.682613 2.500916 4.931444 4.369403 2.475010 6.348883 5.169452 0.000000 6.251080 4.304744 5.193559 7.339753 5.530150 5.876769 3.729916 3.949967 2.489412 4.366927 5.463024 4.860602 6.242191 6.174451 1.330786 6.468496 0.000000 2.806076 3.916615 2.640100 6.080771 4.579637 4.081579 2.171033 1.110318 2.745692 3.458743 2.192391 2.705623 4.897703 2.722791 3.261718 5.887996 3.894816 0.000000 3.380846 2.631968 3.936664 6.095239 4.093187 4.580637 2.182085 1.111305 2.795668 2.723140 2.179597 3.458634 4.905051 2.832679 2.655690 5.097534 3.502191 1.770057 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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 1.13227 0.85954 0.94019 0.90178 1.18630 1.15551 1.12774 0.41670 0.38979 0.31940 1.13242 0.85921 0.96912 0.84769 1.26162 1.04787 1.10721 0.41151 0.30279 0.26529 1.13240 0.85924 0.96769 0.83715 1.20160 1.14431 1.07713 0.35503 0.36136 0.27556 1.13244 0.85923 0.97311 0.83196 1.06989 1.11644 1.22741 0.23258 0.35329 0.40674 1.15925 0.83094 0.82661 0.72453 0.99731 1.06352 1.01105 0.11617 0.27698 0.20740 1.15921 0.83101 0.82990 0.74409 0.99632 1.07571 1.03812 0.09855 0.34483 0.27684 1.17427 0.81382 0.72332 0.56696 0.88918 0.87391 0.85952 0.02129 -0.00148 -0.04891 1.17427 0.81412 0.72129 0.68198 0.85097 0.90735 0.91514 0.10007 0.16159 0.18440 1.17426 0.81406 0.72339 0.69277 0.93421 0.85309 0.89079 0.24514 0.07741 0.14533 1.17450 0.81383 0.78790 0.28371 0.84175 0.78345 0.87491 0.05475 0.11291 0.07394 1.17442 0.81410 0.74395 0.52609 0.89080 0.78250 0.87954 0.09650 0.03027 0.11077 1.17455 0.81377 0.79396 0.25782 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49.5725 -650.7828 -473.9624 -452.7247 40.0359 16.5424 -4.9819 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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909121 0.000000 3.028113 4.829224 0.000000 4.853054 4.666431 4.628581 0.000000 3.804874 2.322428 4.136871 2.347152 0.000000 3.342148 4.083105 2.309506 2.323555 2.387668 0.000000 2.887961 2.444374 2.463173 4.213835 2.535124 2.491343 0.000000 2.499563 2.887117 2.912268 5.531099 3.763378 3.722672 1.551106 0.000000 4.430322 3.179954 3.106201 4.921569 3.387019 3.311211 1.595615 2.578999 0.000000 3.288958 1.261758 3.756810 3.651206 1.415155 2.826344 1.537327 2.535974 2.529062 0.000000 1.485220 3.242045 3.525437 5.645737 4.016798 4.087914 2.588555 1.546443 3.981863 3.016808 0.000000 2.717194 3.739535 1.262562 3.640375 2.878928 1.398847 1.534313 2.521957 2.477600 2.579430 3.150451 0.000000 3.875186 3.632234 3.635806 1.257350 1.413778 1.405803 2.958745 4.286574 3.772401 2.502887 4.513532 2.516904 0.000000 2.493310 4.546104 4.455198 7.124376 5.550117 5.469902 3.940036 2.556272 5.132109 4.502001 1.536103 4.420731 6.013761 0.000000 5.314047 3.139560 4.484939 6.046730 4.168819 4.701516 2.617570 3.064359 1.513512 3.089412 4.483652 3.872197 4.916254 5.452169 0.000000 4.907153 2.771716 5.612737 2.775804 1.483621 3.734312 3.897352 4.977321 4.613153 2.494134 5.055184 4.358688 2.466027 6.537017 5.093562 0.000000 6.248257 4.357392 5.213016 7.330722 5.516202 5.834885 3.730213 3.818676 2.531595 4.399128 5.291535 4.865674 6.197730 5.975796 1.356485 6.442120 0.000000 2.900669 3.947347 2.541235 6.101659 4.595584 4.024058 2.157823 1.106955 2.800241 3.475387 2.190051 2.653689 4.875539 2.720146 3.404035 5.915489 3.861999 0.000000 3.426979 2.700273 3.914997 6.218743 4.192928 4.596555 2.173776 1.103547 2.737562 2.805421 2.171827 3.464127 4.973162 2.876893 2.625484 5.219918 3.232371 1.789550 0.000000 4.660572 4.175533 2.734123 5.517863 4.273466 3.608994 2.187529 2.825209 1.105736 3.466237 4.282265 2.583153 4.397228 5.232563 2.159216 5.596275 2.649662 2.593591 3.112359 0.000000 5.001468 3.510494 3.471597 4.346689 3.133607 3.080179 2.207672 3.524205 1.110140 2.724649 4.781868 2.707905 3.355082 6.058807 2.158893 4.266911 3.196986 3.797794 3.750055 1.784349 0.000000 2.037484 2.650502 4.343824 5.536323 3.709759 4.389938 2.909101 2.177031 4.310229 2.749030 1.103084 3.699997 4.468425 2.175003 4.622678 4.473277 5.547963 3.090986 2.445529 4.846016 5.009360 0.000000 3.868905 5.101950 2.510077 2.498243 3.295234 1.025155 3.420267 4.540455 4.123171 3.848343 4.822899 2.077495 2.059766 6.098374 5.579293 4.518288 6.637469 4.676790 5.483169 4.229772 3.825123 5.214897 0.000000 2.805311 5.293462 4.142324 7.467828 6.083711 5.579992 4.195479 2.822726 5.251813 5.065458 2.192154 4.422746 6.353762 1.107307 5.700652 7.220065 6.084744 2.533264 3.293419 5.117924 6.203844 3.101245 6.082841 0.000000 2.720307 5.113013 5.171712 7.445818 6.004589 5.990002 4.753795 3.512841 6.075842 5.108602 2.180377 5.108531 6.436751 1.103422 6.433516 6.859222 7.026334 3.755713 3.857279 6.231863 6.935975 2.503295 6.557436 1.794017 0.000000 3.452393 4.587220 5.174616 7.807320 6.000621 6.188731 4.308730 2.813583 5.288626 4.798973 2.187958 5.077525 6.650029 1.105509 5.298533 6.898992 5.661464 3.019958 2.696565 5.427876 6.288776 2.540701 6.905331 1.787847 1.791045 0.000000 5.483510 2.514353 5.149202 5.958169 3.881284 4.972382 2.926940 3.406214 2.233780 2.825926 4.599599 4.329769 4.884790 5.643357 1.098390 4.526862 2.125818 4.023612 2.827655 3.125216 2.632170 4.472125 5.928740 6.086697 6.529535 5.427441 0.000000 5.731298 3.745265 6.064717 2.463051 2.113002 3.969942 4.583077 5.829554 5.092880 3.334042 6.008125 4.836019 2.596890 7.517658 5.654466 1.099602 6.988889 6.688535 6.118085 6.034908 4.520944 5.508775 4.597803 8.133641 7.856394 7.919437 5.135941 0.000000 4.783828 3.216654 6.008213 3.070704 2.135716 4.155751 4.440188 5.309974 5.412034 3.048615 5.057784 4.803226 2.917317 6.463209 5.915761 1.103358 7.256821 6.281907 5.606430 6.352222 5.187980 4.363623 4.861065 7.216919 6.607589 6.885153 5.341725 1.792257 0.000000 5.355908 2.358360 6.112085 3.805065 2.103049 4.479323 4.058567 5.008528 4.586361 2.560891 5.198999 4.856380 3.348979 6.614846 4.730303 1.098990 6.028595 6.008897 5.013526 5.654562 4.320456 4.513103 5.356925 7.370509 6.993287 6.801638 3.972923 1.816655 1.794206 0.000000 0.993310 4.669039 2.537982 5.232603 4.436653 3.433118 3.174838 2.732547 4.565003 3.932670 2.033512 2.661844 4.275292 2.663085 5.571499 5.665835 6.383051 2.739265 3.760714 4.558812 5.163306 2.873380 3.769166 2.560059 2.971082 3.692122 5.919277 6.406188 5.619795 6.157711 0.000000 7.055933 4.801463 6.268415 8.167356 6.232441 6.811426 4.630212 4.594997 3.531243 5.088673 5.969109 5.874120 7.053437 6.547660 2.142087 6.990777 1.095664 4.719734 3.816206 3.743043 4.123268 6.104619 7.653329 6.736654 7.570872 6.071638 2.469997 7.557396 7.796057 6.426991 7.260791 0.000000 6.438743 5.160151 5.003909 7.700410 6.086054 5.983097 4.044396 4.055198 2.794416 5.009475 5.573830 4.918201 6.566122 6.134986 2.148246 7.160483 1.097560 3.791339 3.651717 2.450755 3.480436 6.022256 6.669225 6.043708 7.225537 5.884403 3.114997 7.669606 7.967412 6.868193 6.403394 1.867913 0.000000 0.5324980 0.4133518 0.3446699 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= 198 198 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 46158 LenC2= 8409 LenP2D= 27861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.652391007426 -837.320619338591 0.331771668835 -837.989897226737 -0.669277888146 -838.112329557422 -0.122432330685 -838.127568742843 -0.015239185421 -838.132595436736 -0.005026693893 -838.132781646076 -0.000186209340 -838.132808824610 -0.000027178534 -838.132812857719 -0.000004033110 -838.132661048252 0.000151809468 -838.132660998872 0.000000049379 -838.132661370990 -0.000000372118 -838.132661534151 -0.000000163161 -838.132661568972 -0.000000034821 -838.132661570451 -0.000000001479 -838.132661570548 -0.000000000097 -838.132661570567 -0.000000000019 -838.132661570573 -0.000000000005 -838.132661571 18 8.349691030691e+02 -4.615219202601e+03 1.613972171800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16813220e-01 -3.98687200e-01 -9.68766198e-02 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 8 8 8 8 7 7 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 0.015397059 0.025181699 0.001308500 -0.023056715 -0.043086552 -0.052691320 -0.044966896 0.018310033 0.054234550 0.059881972 0.027713239 -0.005382274 0.004038595 0.001473100 0.000557153 -0.000785624 -0.010359755 -0.011632012 0.002406211 0.010283151 -0.002043687 -0.011127075 -0.011661964 -0.005126985 0.002904322 -0.003805157 0.015439152 0.027426898 0.043580646 0.046139703 -0.002238923 -0.010199413 -0.006249159 0.051137824 -0.009720210 -0.040003099 -0.058150899 -0.023474367 0.013073458 -0.004367282 0.002266536 -0.010457600 0.009122988 0.012125404 -0.010843899 0.002810337 -0.003411649 -0.000177801 -0.012898795 -0.019128465 0.005555702 0.002639589 0.002944510 -0.000538035 0.003331043 0.002657345 0.001252266 0.001447901 -0.000153498 -0.005161264 0.000464585 0.002535242 -0.001746155 -0.008270578 -0.004698462 0.003602673 -0.001990921 -0.006495980 -0.005144520 -0.001608473 -0.001007778 0.007841494 0.001502601 0.002888802 -0.002383899 -0.001994289 -0.004715860 -0.002847357 -0.000902184 -0.003830798 -0.000724141 -0.003914765 0.002008301 0.001776388 -0.000265154 0.000573843 0.000134565 -0.002764322 0.003616412 0.003677706 -0.002878012 -0.000440441 0.004697991 -0.001552839 -0.007980608 -0.008355722 -0.000778178 0.006012693 0.012217631 0.059881972 0.017934067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.151650493771 -838.151667490597 -0.000016996826 -838.151665630358 0.000001860239 -838.151667891830 -0.000002261472 -838.151667981573 -0.000000089743 -838.151667984714 -0.000000003141 -838.151667985463 -0.000000000749 -838.151667985512 -0.000000000049 -838.151667985522 -0.000000000010 -838.151667986 9 8.342481535434e+02 -4.589616541982e+03 1.601523946004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771906 -18.771807 -18.769926 -18.765532 -14.078480 -14.069454 -10.065770 -10.040357 -10.036502 -9.962133 -9.957503 -9.939519 -9.932227 -9.918054 -9.909983 -9.905061 -9.894400 -1.010977 -0.983359 -0.980932 -0.930878 -0.896377 -0.866924 -0.777824 -0.717963 -0.698169 -0.673511 -0.639498 -0.631750 -0.612542 -0.580534 -0.552734 -0.535901 -0.520319 -0.492495 -0.463480 -0.445150 -0.437843 -0.429482 -0.424804 -0.409323 -0.404765 -0.403695 -0.392782 -0.388476 -0.378011 -0.376490 -0.370682 -0.364336 -0.358429 -0.345255 -0.340253 -0.335649 -0.317702 -0.314519 -0.313175 -0.282555 -0.264121 -0.261847 -0.254185 -0.248387 -0.238534 -0.228763 -0.223724 -0.094496 -0.059636 -0.037846 -0.003997 0.040067 0.051810 0.071557 0.076448 0.085180 0.095474 0.099438 0.111040 0.113395 0.121679 0.125345 0.130308 0.134514 0.140007 0.142296 0.147258 0.155378 0.159978 0.167345 0.170601 0.177750 0.181478 0.194710 0.198261 0.200868 0.213298 0.216207 0.227648 0.232659 0.246765 0.252844 0.267407 0.268537 0.274428 0.287301 0.289681 0.290614 0.303528 0.311245 0.319608 0.323922 0.332453 0.347866 0.354538 0.364525 0.368288 0.383438 0.387559 0.398452 0.399993 0.419633 0.427902 0.434255 0.457094 0.460557 0.472092 0.496796 0.500339 0.501834 0.513813 0.533568 0.540093 0.553695 0.563294 0.569391 0.594256 0.599917 0.622441 0.654837 0.659572 0.694547 0.708202 0.730422 0.751763 0.759451 0.781505 0.798361 0.816264 0.837213 0.848605 0.858804 0.863638 0.865529 0.876095 0.895615 0.903218 0.921141 0.935010 0.945604 0.989009 0.997859 1.005946 1.019034 1.045300 1.073117 1.082095 1.096506 1.102177 1.104946 1.113469 1.145085 1.152013 1.166152 1.168971 1.191260 1.215379 1.266894 1.280512 1.294693 1.376058 1.434031 1.456989 1.517243 1.644329 1.698067 1.744175 1.803857 22.323322 22.381271 22.455641 22.493581 22.534179 22.540436 22.624106 22.640232 22.648343 22.678300 22.692031 31.456709 31.486334 41.500702 41.516778 41.555366 41.578745 29.117349 29.116479 29.116808 29.118359 22.044491 22.042639 15.958738 15.956120 15.955805 15.956322 15.960467 15.957109 15.956512 15.956354 15.955648 15.956636 15.956070 2.268623 2.530490 2.572916 2.525094 2.361408 2.188992 1.511993 1.542516 1.550516 1.633763 1.731360 1.549443 1.756935 1.657279 1.491189 1.374496 1.427401 1.462212 1.160546 1.401456 1.490570 1.232269 1.315579 1.490376 2.243585 1.554105 1.804316 1.792476 1.395751 1.584062 1.316990 1.444717 1.471451 1.502289 1.363202 1.414796 1.331300 1.282698 1.537017 1.937350 2.165731 2.331886 2.122136 2.153411 1.312514 2.276223 2.476742 2.226138 2.220617 1.384432 2.296727 1.556352 1.478653 1.641581 1.394783 1.597202 1.287785 1.225834 1.413106 1.632821 1.530606 1.392633 1.484617 1.601033 1.583593 1.502909 1.404583 1.466738 1.297777 1.378024 1.566568 1.184312 1.582588 1.793331 1.559189 1.350995 1.254574 1.474455 1.538977 1.381681 1.707453 1.809471 1.391696 1.741556 1.879442 1.710572 1.777618 1.540009 1.684343 1.794301 1.369254 1.554772 1.812301 2.128083 1.788354 1.696763 1.896189 2.100152 2.043621 1.988338 1.878586 2.208051 3.306474 2.150867 2.792195 2.296062 2.979442 2.388941 2.638928 1.978387 2.163848 2.112361 2.403908 2.077416 2.248260 2.083367 2.248425 2.085950 2.374947 2.385294 2.550228 2.316653 2.474332 2.576469 2.811441 2.675077 2.724674 2.543435 2.833183 2.807183 2.778805 2.806803 2.845843 2.768864 2.836148 3.094032 2.861128 2.770556 2.886499 2.720922 2.865301 2.949280 2.794918 3.041764 2.757565 2.709386 2.739469 2.776953 2.665757 2.695144 2.736815 2.863583 2.795265 2.740729 2.699647 2.765539 2.810200 2.725046 3.158288 2.852694 3.166425 3.657672 3.375260 3.754255 5.112305 4.938221 5.242273 5.268467 57.398151 57.401190 57.398826 57.400703 57.408789 57.393346 57.402966 57.393771 57.395851 57.384021 57.395294 80.073886 80.073949 105.849312 105.845323 105.840894 105.839177 8.342481535434D+02 PT3319.500S 2017-11-20T18:34:23.000+01:00 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 O O O O N N 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 -0.429229 -0.204741 -0.211474 -0.203103 -0.213770 -0.394562 0.128115 -0.511166 -0.550435 0.198344 -0.048957 0.142596 0.188749 -0.749267 -0.020060 -0.604707 -0.633924 0.235491 0.254564 0.255202 0.231725 0.239546 0.353546 0.216152 0.244151 0.229139 0.280546 0.260020 0.250529 0.261009 0.357302 0.223735 0.224933 0.00000 -14.06945 -10.06577 -10.04036 -10.03650 -9.96213 -9.95750 -9.93952 -9.93223 -9.91805 -9.90998 -9.90506 -9.89440 -1.01098 -0.98336 -0.98093 -0.93088 -0.89638 -0.86692 -0.77782 -0.71796 -0.69817 -0.67351 -0.63950 -0.63175 -0.61254 -0.58053 -0.55273 -0.53590 -0.52032 -0.49250 -0.46348 -0.44515 -0.43784 -0.42948 -0.42480 -0.40932 -0.40477 -0.40370 -0.39278 -0.38848 -0.37801 -0.37649 -0.37068 -0.36434 -0.35843 -0.34525 -0.34025 -0.33565 -0.31770 -0.31452 -0.31318 -0.28256 -0.26412 -0.26185 -0.25418 -0.24839 -0.23853 -0.22876 -0.22372 -0.09450 -0.05964 -0.03785 -0.00400 0.04007 0.05181 0.07156 0.07645 0.08518 0.09547 0.09944 0.11104 0.11339 0.12168 0.12535 0.13031 0.13451 0.14001 0.14230 0.14726 0.15538 0.15998 0.16734 0.17060 0.17775 0.18148 0.19471 0.19826 0.20087 0.21330 0.21621 0.22765 0.23266 0.24676 0.25284 0.26741 0.26854 0.27443 0.28730 0.28968 0.29061 0.30353 0.31125 0.31961 0.32392 0.33245 0.34787 0.35454 0.36453 0.36829 0.38344 0.38756 0.39845 0.39999 0.41963 0.42790 0.43426 0.45709 0.46056 0.47209 0.49680 0.50034 0.50183 0.51381 0.53357 0.54009 0.55370 0.56329 0.56939 0.59426 0.59992 0.62244 0.65484 0.65957 0.69455 0.70820 0.73042 0.75176 0.75945 0.78150 0.79836 0.81626 0.83721 0.84861 0.85880 0.86364 0.86553 0.87609 0.89561 0.90322 0.92114 0.93501 0.94560 0.98901 0.99786 1.00595 1.01903 1.04530 1.07312 1.08210 1.09651 1.10218 1.10495 1.11347 1.14509 1.15201 1.16615 1.16897 1.19126 1.21538 1.26689 1.28051 1.29469 1.37606 1.43403 1.45699 1.51724 1.64433 1.69807 1.74418 1.80386 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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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 1.13236 0.85946 0.94562 0.91981 1.19388 1.11666 1.12230 0.44491 0.37538 0.33640 1.13252 0.85913 0.97261 0.87203 1.26256 1.02540 1.08785 0.41963 0.33393 0.27337 1.13251 0.85915 0.97279 0.85990 1.19231 1.12455 1.06180 0.36708 0.37263 0.29519 1.13254 0.85916 0.97650 0.85507 1.03917 1.10294 1.23367 0.24199 0.37237 0.42295 1.15923 0.83096 0.82765 0.71315 0.99166 1.07709 1.01153 0.09042 0.30027 0.18717 1.15917 0.83103 0.83112 0.72632 0.99377 1.09374 1.04221 0.06230 0.35748 0.26624 1.17433 0.81382 0.72350 0.58295 0.89129 0.85696 0.85019 0.02629 0.00213 -0.03634 1.17427 0.81411 0.72194 0.68711 0.84173 0.91446 0.91616 0.09971 0.16601 0.15294 1.17431 0.81405 0.72484 0.69959 0.93621 0.83520 0.88600 0.24001 0.06658 0.15117 1.17456 0.81386 0.78817 0.29802 0.83694 0.76189 0.87200 0.05399 0.12852 0.06036 1.17447 0.81408 0.74260 0.54410 0.85914 0.75759 0.91696 0.05844 0.03407 0.16120 1.17458 0.81386 0.79170 0.27293 0.82333 0.81394 0.82510 0.07440 0.16046 0.12031 1.17445 0.81442 0.79536 0.13245 0.86323 0.81162 0.82937 0.06130 0.15631 0.16902 1.17424 0.81431 0.72518 0.69974 0.86810 0.92463 0.92308 0.13520 0.23562 0.22315 1.17447 0.81410 0.76165 0.45181 0.83056 0.84636 0.89797 0.10715 0.04634 0.09828 1.17424 0.81437 0.73636 0.70396 0.88586 0.96914 0.83817 0.14406 0.21308 0.11693 1.17446 0.81425 0.75528 0.60316 0.82810 0.88741 0.88996 0.20049 0.21307 0.22724 0.50841 0.26163 0.50836 0.23564 0.50920 0.23743 0.50969 0.26246 0.51826 0.22942 0.48078 0.15680 0.50911 0.28140 0.50843 0.25002 0.50796 0.27028 0.51244 0.22694 0.50666 0.23361 0.50839 0.23608 0.50579 0.23357 0.48390 0.16491 0.51239 0.26532 0.51264 0.26739 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 O O O O N N 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 -0.446786 -0.239013 -0.237911 -0.236350 -0.189128 -0.363374 0.114894 -0.488442 -0.527962 0.211700 -0.062645 0.129386 0.192465 -0.723250 -0.028677 -0.596166 -0.593440 0.229965 0.255995 0.253378 0.227848 0.252320 0.362418 0.209490 0.241557 0.221753 0.260615 0.259727 0.255531 0.260642 0.351192 0.222298 0.219971 0.00000 -5.74829863e-01 -6.61862000e-01 9.49802246e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4611 -1.6823 0.2414 2.2412 -101.4082 -102.8863 -103.8770 -4.1114 -1.0194 -1.4234 1.3157 -0.1625 -1.1532 -4.1114 -1.0194 -1.4234 -34.9775 11.1133 -5.5510 -8.7301 -14.3133 -16.1147 25.0587 7.4395 11.3581 10.7821 -2456.6653 -1667.1648 -1029.7519 -217.6396 -11.6947 -50.1686 144.3909 38.7760 43.6440 -658.0383 -493.0822 -462.3808 25.3561 5.1845 -0.6032 0 -838.151668 8.874E-9 4.244E-5 0.9781553,-0.1208162,-0.8573392,-3.0567097,-0.7578709,-1.0582841 C01 [X(C11H16N2O4)] -0.5748299 -0.661862 0.0949802 @ -0.000055975 -0.000053340 -0.000010436 0.000011396 -0.000012973 0.000007782 0.000002574 0.000007681 -0.000008904 -0.000058268 0.000090446 -0.000082374 -0.000071598 0.000043469 -0.000073848 0.000011206 0.000096166 -0.000016131 0.000067136 -0.000012101 0.000017119 -0.000048749 0.000010873 -0.000069223 -0.000023295 0.000014182 -0.000007071 0.000009541 -0.000052545 0.000001532 0.000015455 0.000066726 0.000018124 -0.000026706 -0.000007722 0.000039775 0.000136003 -0.000223454 0.000182310 0.000002103 -0.000011332 0.000013512 0.000021016 0.000006974 -0.000005586 -0.000001168 0.000015960 -0.000008254 -0.000011865 0.000007459 0.000012870 -0.000006851 0.000005528 -0.000002152 -0.000000835 0.000015625 0.000019026 0.000011470 0.000004775 0.000009417 0.000006471 0.000003610 0.000003651 -0.000017664 -0.000002847 0.000011248 -0.000008743 -0.000003006 -0.000030275 -0.000005456 0.000001186 -0.000006127 0.000003207 0.000003918 -0.000003584 -0.000001387 -0.000001992 -0.000006593 0.000016862 0.000007665 0.000000377 -0.000001539 -0.000012571 -0.000008499 0.000016139 -0.000002037 -0.000001421 -0.000010883 0.000003180 0.000004692 0.000025817 -0.000001192 -0.000015560 -0.000007429 -0.000009686 0.000009073 0.000002019 0.000001377 0.000005529 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210727 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13820.inp" -scrdir="/scratch/" chk=000210727-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210727 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000240 0.000071 0.072661 0.018214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.6927781447 202 472 202 64 64 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 33 33 33 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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909121 0.000000 3.028114 4.829224 0.000000 4.853055 4.666431 4.628581 0.000000 3.804875 2.322428 4.136872 2.347152 0.000000 3.342148 4.083105 2.309507 2.323554 2.387668 0.000000 2.887961 2.444373 2.463174 4.213835 2.535124 2.491342 0.000000 2.499562 2.887118 2.912269 5.531099 3.763378 3.722672 1.551107 0.000000 4.430322 3.179953 3.106201 4.921569 3.387020 3.311211 1.595614 2.578999 0.000000 3.288958 1.261757 3.756810 3.651207 1.415155 2.826344 1.537327 2.535974 2.529062 0.000000 1.485220 3.242045 3.525437 5.645737 4.016798 4.087914 2.588555 1.546443 3.981863 3.016808 0.000000 2.717194 3.739535 1.262562 3.640375 2.878928 1.398847 1.534313 2.521957 2.477600 2.579430 3.150450 0.000000 3.875187 3.632234 3.635807 1.257350 1.413777 1.405803 2.958745 4.286574 3.772401 2.502887 4.513532 2.516905 0.000000 2.493309 4.546105 4.455198 7.124375 5.550117 5.469901 3.940036 2.556271 5.132109 4.502001 1.536103 4.420730 6.013761 0.000000 5.314047 3.139560 4.484939 6.046730 4.168819 4.701516 2.617570 3.064359 1.513512 3.089412 4.483652 3.872197 4.916254 5.452168 0.000000 4.907153 2.771715 5.612737 2.775804 1.483621 3.734312 3.897351 4.977321 4.613152 2.494134 5.055184 4.358688 2.466027 6.537016 5.093562 0.000000 6.248257 4.357391 5.213015 7.330722 5.516202 5.834884 3.730213 3.818676 2.531595 4.399128 5.291534 4.865673 6.197731 5.975796 1.356485 6.442120 0.000000 2.900669 3.947347 2.541235 6.101659 4.595584 4.024058 2.157824 1.106955 2.800241 3.475387 2.190052 2.653689 4.875539 2.720145 3.404035 5.915489 3.861998 0.000000 3.426979 2.700274 3.914998 6.218743 4.192929 4.596555 2.173776 1.103547 2.737562 2.805421 2.171827 3.464127 4.973162 2.876893 2.625484 5.219918 3.232371 1.789550 0.000000 4.660572 4.175532 2.734123 5.517863 4.273467 3.608994 2.187529 2.825209 1.105736 3.466237 4.282264 2.583153 4.397229 5.232563 2.159215 5.596275 2.649661 2.593591 3.112358 0.000000 5.001468 3.510493 3.471597 4.346689 3.133607 3.080179 2.207672 3.524205 1.110140 2.724649 4.781868 2.707905 3.355083 6.058806 2.158893 4.266910 3.196986 3.797794 3.750055 1.784350 0.000000 2.037485 2.650502 4.343825 5.536324 3.709759 4.389938 2.909101 2.177032 4.310229 2.749030 1.103084 3.699997 4.468425 2.175003 4.622678 4.473277 5.547963 3.090987 2.445529 4.846016 5.009360 0.000000 3.868905 5.101950 2.510077 2.498243 3.295234 1.025155 3.420267 4.540455 4.123171 3.848343 4.822898 2.077495 2.059766 6.098373 5.579293 4.518288 6.637469 4.676790 5.483168 4.229772 3.825123 5.214897 0.000000 2.805310 5.293462 4.142324 7.467828 6.083711 5.579992 4.195479 2.822725 5.251813 5.065458 2.192154 4.422746 6.353762 1.107307 5.700651 7.220065 6.084744 2.533264 3.293419 5.117924 6.203844 3.101246 6.082841 0.000000 2.720307 5.113014 5.171713 7.445819 6.004589 5.990002 4.753795 3.512841 6.075842 5.108602 2.180378 5.108531 6.436751 1.103422 6.433516 6.859222 7.026333 3.755713 3.857279 6.231863 6.935975 2.503295 6.557436 1.794018 0.000000 3.452393 4.587221 5.174616 7.807321 6.000621 6.188731 4.308730 2.813583 5.288626 4.798974 2.187958 5.077524 6.650029 1.105509 5.298533 6.898993 5.661464 3.019959 2.696565 5.427876 6.288777 2.540701 6.905330 1.787847 1.791045 0.000000 5.483511 2.514352 5.149203 5.958170 3.881285 4.972382 2.926940 3.406214 2.233781 2.825926 4.599599 4.329769 4.884791 5.643357 1.098391 4.526862 2.125818 4.023613 2.827656 3.125216 2.632170 4.472125 5.928740 6.086697 6.529535 5.427442 0.000000 5.731299 3.745265 6.064717 2.463051 2.113002 3.969941 4.583077 5.829554 5.092880 3.334042 6.008125 4.836019 2.596890 7.517658 5.654467 1.099602 6.988889 6.688536 6.118086 6.034908 4.520944 5.508775 4.597803 8.133642 7.856394 7.919438 5.135942 0.000000 4.783828 3.216654 6.008213 3.070704 2.135715 4.155750 4.440187 5.309974 5.412034 3.048615 5.057784 4.803225 2.917316 6.463208 5.915760 1.103359 7.256821 6.281907 5.606430 6.352222 5.187980 4.363622 4.861064 7.216918 6.607589 6.885153 5.341725 1.792258 0.000000 5.355909 2.358360 6.112085 3.805065 2.103049 4.479323 4.058567 5.008529 4.586362 2.560892 5.198999 4.856380 3.348979 6.614847 4.730303 1.098990 6.028594 6.008897 5.013526 5.654562 4.320455 4.513103 5.356925 7.370509 6.993287 6.801639 3.972923 1.816656 1.794207 0.000000 0.993309 4.669039 2.537983 5.232603 4.436653 3.433118 3.174838 2.732547 4.565004 3.932670 2.033512 2.661844 4.275292 2.663085 5.571500 5.665835 6.383051 2.739265 3.760714 4.558812 5.163306 2.873381 3.769166 2.560058 2.971082 3.692121 5.919278 6.406189 5.619795 6.157711 0.000000 7.055933 4.801463 6.268415 8.167356 6.232442 6.811426 4.630211 4.594997 3.531242 5.088673 5.969109 5.874119 7.053437 6.547659 2.142087 6.990777 1.095664 4.719733 3.816205 3.743042 4.123268 6.104618 7.653328 6.736653 7.570871 6.071638 2.469997 7.557396 7.796057 6.426991 7.260791 0.000000 6.438743 5.160151 5.003909 7.700410 6.086055 5.983097 4.044396 4.055198 2.794417 5.009475 5.573830 4.918201 6.566123 6.134986 2.148246 7.160483 1.097561 3.791339 3.651717 2.450755 3.480437 6.022257 6.669225 6.043707 7.225538 5.884403 3.114998 7.669607 7.967412 6.868193 6.403394 1.867913 0.000000 C11H16N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5324981 0.4133518 0.3446699 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= 46158 LenC2= 8409 LenP2D= 27861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.660560740953 -837.159226735967 0.501334004985 -837.840616332892 -0.681389596925 -838.143011197415 -0.302394864523 -838.147459902159 -0.004448704743 -838.151270788500 -0.003810886341 -838.151497973298 -0.000227184798 -838.151607757605 -0.000109784307 -838.151621107433 -0.000013349828 -838.151689534182 -0.000068426749 -838.151689143756 0.000000390426 -838.151690107174 -0.000000963418 -838.151690201501 -0.000000094327 -838.151690276678 -0.000000075177 -838.151690281005 -0.000000004327 -838.151690281292 -0.000000000286 -838.151690281354 -0.000000000062 -838.151690281351 0.000000000003 -838.151690281 18 8.342479482017e+02 -4.589616087298e+03 1.601523670671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 3.09D+02 6.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.68D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 4.06D-01 5.25D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.63D-04 1.36D-03. 65 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.83D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 1.65D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 6.03D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.306 13.251 127.345 1.756 -8.019 130.241 334.082 33.014 194.296 1.513 -33.110 254.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2398.700S 2017-11-20T18:44:27.000+01:00 -18.77191 -18.77180 -18.76993 -18.76555 -14.07849 -14.06946 -10.06579 -10.04037 -10.03651 -9.96214 -9.95750 -9.93952 -9.93223 -9.91806 -9.90999 -9.90506 -9.89439 -1.01098 -0.98336 -0.98093 -0.93088 -0.89638 -0.86693 -0.77783 -0.71797 -0.69817 -0.67351 -0.63950 -0.63175 -0.61255 -0.58054 -0.55273 -0.53590 -0.52032 -0.49250 -0.46349 -0.44515 -0.43784 -0.42949 -0.42480 -0.40932 -0.40477 -0.40370 -0.39278 -0.38848 -0.37801 -0.37649 -0.37068 -0.36434 -0.35843 -0.34525 -0.34025 -0.33565 -0.31770 -0.31452 -0.31318 -0.28256 -0.26413 -0.26185 -0.25419 -0.24839 -0.23854 -0.22877 -0.22372 -0.09450 -0.05963 -0.03785 -0.00401 0.04006 0.05180 0.07156 0.07645 0.08519 0.09547 0.09942 0.11104 0.11338 0.12168 0.12534 0.13030 0.13452 0.14000 0.14229 0.14725 0.15537 0.15997 0.16734 0.17059 0.17776 0.18148 0.19471 0.19826 0.20083 0.21328 0.21619 0.22764 0.23263 0.24677 0.25285 0.26738 0.26846 0.27441 0.28729 0.28967 0.29060 0.30348 0.31124 0.31961 0.32390 0.33243 0.34786 0.35451 0.36451 0.36827 0.38344 0.38755 0.39843 0.39999 0.41963 0.42790 0.43425 0.45710 0.46056 0.47207 0.49680 0.50032 0.50181 0.51379 0.53355 0.54005 0.55367 0.56327 0.56938 0.59424 0.59989 0.62243 0.65484 0.65957 0.69453 0.70820 0.73041 0.75174 0.75943 0.78150 0.79838 0.81626 0.83723 0.84860 0.85879 0.86363 0.86553 0.87609 0.89562 0.90321 0.92114 0.93500 0.94561 0.98902 0.99785 1.00594 1.01903 1.04529 1.07311 1.08210 1.09651 1.10217 1.10494 1.11346 1.14508 1.15200 1.16614 1.16897 1.19125 1.21538 1.26688 1.28049 1.29468 1.37603 1.43404 1.45696 1.51720 1.64430 1.69808 1.74417 1.80386 22.32331 22.38126 22.45564 22.49357 22.53418 22.54043 22.62411 22.64023 22.64834 22.67829 22.69203 31.45670 31.48632 41.50069 41.51677 41.55537 41.57875 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 O O O O N N 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 -0.446749 -0.239020 -0.237935 -0.236284 -0.189104 -0.363351 0.115039 -0.488792 -0.528147 0.211733 -0.062355 0.129436 0.192261 -0.723234 -0.028574 -0.596107 -0.593483 0.230019 0.256058 0.253370 0.227866 0.252301 0.362421 0.209463 0.241526 0.221731 0.260578 0.259725 0.255542 0.260604 0.351178 0.222309 0.219977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.095572 -0.239020 -0.237935 -0.236284 -0.189104 -0.000930 0.115039 -0.002715 -0.046911 0.211733 0.189946 0.129436 0.192261 -0.050515 0.232004 0.179763 -0.151197 0.00000 7.33144773e-01 4.88564219e-01 -4.06664160e-02 1.77306070e+02 1.32514372e+01 1.27344905e+02 1.75635527e+00 -8.01938996e+00 1.30240982e+02 -76.2836 -8.6582 -4.5767 -0.0008 -0.0006 -0.0005 10.4895 31.8743 57.3176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.2650 31.7853 57.2858 66.7255 73.1454 77.8053 102.4892 126.7962 160.3872 168.7268 195.9392 225.1950 242.9976 258.9296 270.1080 300.5395 338.0745 344.1585 370.0001 390.6876 413.9162 435.3827 443.8244 447.8353 489.8338 514.5471 583.0239 624.1146 656.9623 670.7914 706.5900 713.8930 743.7184 774.1113 798.0428 850.8030 879.3155 896.5694 931.6805 935.3871 955.2212 975.1780 986.7394 1004.0590 1032.7813 1069.5828 1081.3997 1098.7352 1128.4737 1146.6548 1161.3536 1169.2260 1208.4561 1247.5153 1265.3544 1289.9482 1296.3630 1301.0217 1313.8658 1333.5629 1355.9351 1362.9822 1378.3022 1385.9215 1387.7630 1425.3356 1428.7212 1441.0935 1459.9849 1464.6218 1468.1091 1471.7594 1490.2594 1580.6481 1632.1374 1655.4514 1656.4063 2965.3315 2975.8888 3006.1213 3018.2440 3046.8534 3051.1833 3070.8007 3085.5861 3087.3962 3094.9781 3115.0664 3118.2781 3152.9468 3197.4560 3520.9339 3530.5197 1.0421 6.5385 3.9919 2.9165 3.4461 3.4114 3.6483 4.8388 6.2104 5.3519 3.8532 1.1486 3.4766 3.3079 3.8545 3.0549 3.3490 2.8162 9.0108 5.4317 2.3383 1.7684 2.1434 3.1270 2.8120 3.7796 5.1875 1.9969 2.6771 4.1696 6.9778 5.7458 4.3320 1.8150 3.3728 2.4132 2.0180 2.2524 1.7287 2.4614 1.3510 1.6964 2.9015 1.1701 2.0736 2.0819 2.8514 2.0700 1.3535 2.4734 2.3576 3.5373 1.5548 2.3774 1.8209 1.3204 1.3149 1.3630 1.4237 3.2658 1.7179 2.9329 1.9425 1.2087 1.2055 1.2144 1.2029 1.0956 1.0991 1.1175 1.0511 1.0505 1.0687 10.4399 6.3752 4.6608 7.1947 1.0631 1.0375 1.0625 1.0353 1.0976 1.0879 1.0978 1.0985 1.0606 1.0992 1.0987 1.0939 1.1036 1.1143 1.0767 1.0658 0.0036 0.0039 0.0077 0.0077 0.0109 0.0122 0.0226 0.0458 0.0941 0.0898 0.0872 0.0343 0.1209 0.1307 0.1657 0.1626 0.2255 0.1965 0.7268 0.4885 0.2360 0.1975 0.2488 0.3695 0.3975 0.5896 1.0389 0.4583 0.6808 1.1054 2.0526 1.7253 1.4118 0.6408 1.2656 1.0292 0.9193 1.0667 0.8841 1.2689 0.7263 0.9505 1.6645 0.6950 1.3031 1.4032 1.9647 1.4724 1.0155 1.9161 1.8735 2.8492 1.3378 2.1799 1.7178 1.2945 1.3019 1.3593 1.4480 3.4219 1.8610 3.2102 2.1742 1.3679 1.3679 1.4536 1.4466 1.3405 1.3803 1.4123 1.3348 1.3407 1.3984 15.3680 10.0060 7.5256 11.6305 5.5077 5.4132 5.6571 5.5570 6.0035 5.9674 6.0992 6.1621 5.9563 6.2038 6.2813 6.2671 6.4640 6.7120 7.8644 7.8273 0.0254 1.8607 3.9186 0.4607 0.0935 0.1819 0.5384 0.4098 10.3447 15.0437 0.6443 0.5870 6.5200 2.8523 5.1312 7.1962 3.3514 3.2544 29.8426 28.0072 3.6252 114.1371 31.1970 46.2904 48.5348 33.7660 0.5335 4.1703 22.6572 3.0704 2.1303 2.9354 2.9950 110.0182 13.3593 7.3512 6.9530 1.0117 7.8322 13.1969 82.3025 40.2957 17.9766 10.4297 3.3840 83.0345 13.4018 16.6169 5.6649 19.5042 5.4119 35.6848 7.8289 11.8118 25.5159 1.7076 19.7728 21.8218 19.3302 278.2305 52.6834 108.8718 14.9422 45.3569 12.6037 103.2720 20.8506 26.0507 14.4215 29.1059 12.6959 11.9315 12.9041 344.8620 294.3427 20.1940 290.5190 17.9077 19.4920 9.3116 20.0815 7.4117 3.0019 15.0551 23.1709 8.9183 26.2046 10.7855 4.1745 0.3963 19.5218 65.4949 8.7404 8 8 8 8 7 7 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 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.20 0.51 -0.01 -0.49 -0.11 0.37 0.18 -0.45 -0.29 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.09 -0.05 -0.09 0.02 -0.21 -0.06 -0.01 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