Gaussian 09 GINC-KIMIK2069 CBGUSER 000210184 EM64L-G09RevD.01 11-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 236.13939999999985 1 1 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24823.inp" -scrdir="/scratch/" chk=000210184.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 000210184 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 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 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 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 1 1 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 11 12 12 6 6 7 8 9 10 18 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.4448 1.3954 1.2115 1.215 1.2154 1.5301 1.5086 1.5163 1.5125 1.4995 1.5337 1.1177 1.1222 1.1052 1.1053 1.1189 1.1063 1.108 1.107 1.1059 1.1083 1.1081 1.1079 1.1129 1.4756 1.4063 1.4046 1.396 1.0957 1.3959 1.0945 1.4003 1.0992 1.4006 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 7 8 8 9 3 3 4 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 7 7 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 10 9 10 10 4 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 117.9846 110.9779 108.1966 110.3875 108.8558 109.5419 108.8295 126.4653 116.7983 116.7361 115.441 108.7269 109.2996 109.3911 108.219 105.2822 112.1123 112.1064 112.0902 107.4371 106.0638 106.6434 112.0929 111.6293 111.8127 106.8585 107.4612 106.6663 111.9571 111.8266 111.6897 107.581 107.1143 106.3561 108.2946 110.3887 101.8768 114.608 111.3642 109.5531 119.1477 110.9275 129.9193 117.7011 121.4312 120.8643 119.6373 120.158 120.2039 119.6318 120.1982 120.1693 118.9813 120.9807 120.0379 119.0224 121.0247 119.9526 119.0993 119.0397 121.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 4 4 5 5 5 19 19 19 20 20 20 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 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 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 30 31 2 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 1 30 31 1 30 31 1 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 6 17 6 17 6 16 6 16 101.988 -24.2236 -140.5208 -7.5393 173.2283 66.891 -169.7771 -55.3464 -173.743 -50.4111 64.0197 -54.7557 68.5762 -176.993 59.2267 -179.8325 -59.9327 -59.7435 61.1972 -178.903 -178.633 -57.6922 62.2076 61.7117 -178.4437 -59.0367 -177.5921 -57.7475 61.6595 -58.2576 61.587 -179.0059 -54.6249 66.1919 -174.7455 -177.1175 -56.3007 62.7619 63.9768 -175.2064 -56.1438 -0.2559 179.8062 179.92 -0.0179 -119.1912 4.5203 129.5805 117.8282 -118.4603 6.5998 3.6217 127.3332 -107.6066 177.8692 -2.7969 -1.2566 178.0773 179.7656 0.0941 0.4277 -179.2438 -179.7596 -0.0501 -0.4466 179.2628 -0.0702 -179.9246 179.6012 -0.2533 0.1075 179.935 -179.602 0.2255 179.7935 -0.2704 -0.3506 179.5854 -179.8121 0.2518 0.3585 -179.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 188 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8557 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00236 0.00257 0.00376 0.00419 0.00682 0.00969 0.01135 0.01580 0.01752 0.02031 0.02071 0.02081 0.02095 0.02102 0.02116 0.02118 0.02303 0.03700 0.04431 0.04568 0.05017 0.05115 0.05578 0.05710 0.05758 0.05801 0.05832 0.05932 0.05990 0.06017 0.06905 0.09401 0.09732 0.11818 0.12697 0.14232 0.14754 0.15246 0.15454 0.15859 0.15935 0.15978 0.16000 0.16000 0.16000 0.16003 0.16018 0.16060 0.16132 0.16243 0.16340 0.21685 0.22004 0.22804 0.23925 0.24110 0.24839 0.25000 0.25005 0.25094 0.25468 0.25934 0.28546 0.29266 0.29762 0.30909 0.31139 0.31486 0.31723 0.31758 0.32252 0.32364 0.32795 0.32813 0.32876 0.32947 0.32986 0.33075 0.33096 0.33176 0.33307 0.33781 0.33833 0.34167 0.34315 0.35502 0.36940 0.41178 0.41821 0.44079 0.44989 0.45487 0.45732 0.46832 0.57815 0.70789 0.96895 0.97580 RFO step: Lambda=-4.74683185D-07. 1 2 0.00149209 0.00000099 0.00000086 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.79577 2.67673 2.37947 2.43194 2.43255 2.93422 2.89350 2.89446 2.89383 2.82954 2.89565 2.08838 2.08565 2.07913 2.08042 2.07241 2.07995 2.07938 2.08055 2.08098 2.07991 2.08046 2.08391 2.08526 2.79722 2.68784 2.68642 2.65702 2.06779 2.65832 2.06473 2.66714 2.06532 2.66691 2.06532 2.03438 1.94728 1.86693 1.94271 1.89380 1.90530 1.90658 2.18391 2.04979 2.04949 2.06830 1.84069 1.85738 1.87727 1.92230 1.89048 1.90554 1.89107 1.90469 1.91874 1.93368 1.90955 1.90709 1.90181 1.90551 1.91448 1.91981 1.91498 1.90398 1.90277 1.89039 1.93693 1.91330 1.91578 1.98457 1.91742 1.82129 1.97467 1.85661 1.90006 2.11194 1.96670 2.20433 2.05480 2.12582 2.10254 2.09498 2.08178 2.10640 2.09210 2.09157 2.09950 2.06577 2.13020 2.08721 2.06844 2.12943 2.08531 2.07095 2.06971 2.14253 1.90823 -0.32491 -2.35944 -0.23806 2.92416 1.28201 -2.89932 -0.89347 -2.93260 -0.83075 1.17511 -0.85109 1.25076 -3.02657 0.91778 3.00723 -1.19806 -1.13468 0.95478 3.03267 3.07226 -1.12147 0.95642 1.10523 -3.08636 -0.99510 -3.07491 -0.98331 1.10795 -0.99947 1.09213 -3.09980 -0.90842 1.20926 -2.99003 -3.06561 -0.94793 1.13597 1.14929 -3.01621 -0.93231 -0.00243 3.14077 3.14102 0.00103 -1.40649 0.79682 2.88211 2.79371 -1.28617 0.79912 0.73686 2.94016 -1.25773 3.10039 -0.04777 -0.01926 3.11577 3.13871 0.00486 0.00359 -3.13027 -3.13937 -0.00514 -0.00451 3.12972 0.00100 -3.13865 3.13474 -0.00491 0.00082 3.13968 -3.13338 0.00548 3.13843 -0.00484 -0.00506 3.13486 -3.13934 0.00393 0.00491 -3.13501 0.00007 -0.00020 0.00012 0.00005 0.00004 0.00003 0.00002 0.00001 0.00004 -0.00005 0.00013 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00016 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00027 -0.00010 -0.00007 -0.00005 -0.00010 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00010 -0.00004 -0.00006 0.00004 -0.00004 -0.00001 0.00002 0.00006 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00011 0.00001 0.00007 0.00004 0.00002 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00001 -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 -0.00005 0.00011 -0.00007 -0.00005 -0.00005 0.00007 0.00002 -0.00001 0.00003 0.00006 0.00012 0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00009 0.00006 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0.00025 0.00088 0.00088 0.00084 0.00079 0.00079 0.00076 0.00082 0.00082 0.00079 0.00030 0.00016 0.00018 0.00003 -0.00019 -0.00004 -0.00005 0.00011 0.00017 0.00008 0.00002 -0.00007 0.00005 0.00008 -0.00011 -0.00008 0.00000 -0.00005 0.00010 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00005 0.00006 -0.00064 0.00027 0.00016 0.00015 -0.00012 0.00013 0.00009 0.00008 -0.00038 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00013 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00013 -0.00011 0.00007 -0.00002 0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00008 0.00000 0.00008 -0.00001 0.00007 0.00002 -0.00010 0.00016 -0.00017 0.00017 -0.00011 -0.00012 0.00005 0.00006 0.00021 0.00003 0.00003 0.00006 -0.00029 -0.00007 -0.00018 -0.00016 0.00016 0.00005 0.00024 -0.00012 -0.00017 -0.00009 0.00004 0.00007 0.00009 0.00006 0.00004 -0.00012 0.00003 -0.00007 -0.00003 0.00017 -0.00007 0.00009 -0.00017 0.00011 0.00014 -0.00014 -0.00001 0.00028 -0.00027 0.00004 0.00003 -0.00006 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00010 -0.00002 -0.00008 0.00008 0.00000 -0.00007 0.00009 0.00008 -0.00017 0.00061 0.00044 0.00064 -0.00022 0.00000 0.00089 0.00114 0.00109 0.00064 0.00088 0.00084 0.00054 0.00078 0.00074 0.00235 0.00221 0.00207 0.00256 0.00242 0.00228 0.00269 0.00256 0.00241 0.00217 0.00210 0.00214 0.00205 0.00197 0.00201 0.00209 0.00202 0.00206 0.00148 0.00134 0.00148 0.00122 0.00108 0.00123 0.00140 0.00125 0.00140 -0.00005 -0.00005 -0.00008 -0.00009 -0.00058 -0.00042 -0.00043 -0.00082 -0.00065 -0.00066 -0.00062 -0.00045 -0.00046 0.00008 0.00019 0.00031 0.00041 0.00016 0.00015 0.00006 0.00005 -0.00018 -0.00018 -0.00008 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00001 -0.00053 0.00020 0.00011 0.00010 -0.00005 0.00015 0.00008 0.00010 -0.00032 0.00014 0.00000 0.00000 0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00006 0.00000 0.00002 0.00002 -0.00017 0.00026 -0.00015 0.00022 -0.00021 -0.00016 0.00007 0.00009 0.00040 -0.00001 -0.00011 0.00009 -0.00029 -0.00010 -0.00010 -0.00005 0.00001 -0.00001 0.00025 -0.00010 -0.00012 -0.00004 0.00001 0.00006 0.00005 0.00005 0.00003 0.00005 -0.00005 -0.00007 -0.00006 0.00010 0.00016 -0.00009 -0.00020 0.00018 0.00007 -0.00016 -0.00008 0.00028 -0.00021 0.00000 0.00005 -0.00005 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00003 0.00007 0.00000 -0.00006 0.00005 0.00000 -0.00006 0.00005 0.00007 -0.00012 0.00080 0.00051 0.00083 -0.00025 -0.00016 0.00060 0.00096 0.00079 0.00033 0.00069 0.00052 0.00012 0.00048 0.00031 0.00162 0.00152 0.00137 0.00190 0.00180 0.00165 0.00212 0.00202 0.00187 0.00126 0.00123 0.00127 0.00110 0.00108 0.00111 0.00116 0.00114 0.00117 0.00065 0.00061 0.00074 0.00030 0.00026 0.00038 0.00047 0.00044 0.00056 -0.00010 -0.00007 0.00013 0.00016 0.00030 0.00046 0.00042 -0.00002 0.00014 0.00009 0.00021 0.00037 0.00032 0.00038 0.00034 0.00048 0.00044 -0.00003 0.00012 0.00001 0.00016 -0.00001 -0.00010 -0.00005 -0.00014 0.00004 0.00008 -0.00012 -0.00007 0.00005 -0.00006 0.00014 0.00003 0.00000 -0.00004 -0.00004 -0.00008 -0.00004 -0.00001 0.00007 0.00011 2.79578 2.67620 2.37966 2.43205 2.43265 2.93417 2.89365 2.89454 2.89393 2.82922 2.89579 2.08838 2.08564 2.07915 2.08042 2.07234 2.07995 2.07937 2.08053 2.08096 2.07990 2.08045 2.08396 2.08521 2.79727 2.68782 2.68645 2.65700 2.06778 2.65831 2.06473 2.66719 2.06532 2.66697 2.06531 2.03440 1.94730 1.86677 1.94297 1.89364 1.90552 1.90637 2.18374 2.04986 2.04958 2.06869 1.84068 1.85727 1.87736 1.92201 1.89038 1.90544 1.89101 1.90470 1.91874 1.93393 1.90944 1.90697 1.90176 1.90552 1.91454 1.91986 1.91502 1.90401 1.90283 1.89033 1.93686 1.91325 1.91588 1.98473 1.91733 1.82109 1.97485 1.85668 1.89991 2.11186 1.96699 2.20413 2.05481 2.12587 2.10249 2.09501 2.08174 2.10641 2.09212 2.09157 2.09947 2.06584 2.13020 2.08715 2.06849 2.12943 2.08526 2.07100 2.06978 2.14241 1.90903 -0.32440 -2.35861 -0.23831 2.92401 1.28261 -2.89836 -0.89267 -2.93227 -0.83006 1.17563 -0.85097 1.25124 -3.02626 0.91939 3.00875 -1.19670 -1.13278 0.95658 3.03432 3.07437 -1.11945 0.95828 1.10649 -3.08513 -0.99384 -3.07380 -0.98223 1.10906 -0.99831 1.09326 -3.09863 -0.90777 1.20988 -2.98929 -3.06532 -0.94767 1.13635 1.14977 -3.01577 -0.93175 -0.00253 3.14070 3.14115 0.00120 -1.40619 0.79728 2.88252 2.79369 -1.28603 0.79922 0.73706 2.94053 -1.25741 3.10077 -0.04742 -0.01878 3.11621 3.13868 0.00498 0.00359 -3.13011 -3.13938 -0.00524 -0.00456 3.12957 0.00103 -3.13857 3.13462 -0.00498 0.00087 3.13961 -3.13323 0.00551 3.13843 -0.00487 -0.00510 3.13478 -3.13938 0.00392 0.00498 -3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000041 0.006019 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.897188e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 11 12 12 6 6 7 8 9 10 18 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.4795 1.4165 1.2592 1.2869 1.2873 1.5527 1.5312 1.5317 1.5313 1.4973 1.5323 1.1051 1.1037 1.1002 1.1009 1.0967 1.1007 1.1004 1.101 1.1012 1.1006 1.1009 1.1028 1.1035 1.4802 1.4223 1.4216 1.406 1.0942 1.4067 1.0926 1.4114 1.0929 1.4113 1.0929 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 7 8 8 9 3 3 4 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 7 7 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 10 9 10 10 4 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 116.5615 111.5711 106.9674 111.309 108.5066 109.1654 109.239 125.1286 117.4443 117.427 118.5046 105.4639 106.4201 107.5595 110.1394 108.3168 109.1794 108.3502 109.1307 109.9358 110.7916 109.4091 109.2681 108.9655 109.1778 109.6916 109.9972 109.72 109.0902 109.0208 108.3111 110.978 109.6242 109.7664 113.7076 109.8602 104.3523 113.1403 106.3761 108.8655 121.0051 112.6839 126.2991 117.7316 121.8005 120.4668 120.0335 119.2773 120.6876 119.8683 119.8381 120.2923 118.3599 122.0517 119.5883 118.5127 122.0074 119.4797 118.6567 118.5854 122.7578 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 4 4 5 5 5 19 19 19 20 20 20 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 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 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 30 31 2 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 1 30 31 1 30 31 1 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 6 17 6 17 6 16 6 109.3334 -18.6158 -135.1859 -13.6397 167.5423 73.4537 -166.119 -51.1918 -168.0257 -47.5984 67.3288 -48.764 71.6632 -173.4095 52.5847 172.3018 -68.644 -65.0123 54.7048 173.759 176.0274 -64.2555 54.7987 63.325 -176.8355 -57.0152 -176.1792 -56.3396 63.4806 -57.2652 62.5744 -177.6054 -52.0487 69.2858 -171.3159 -175.6467 -54.3123 65.0861 65.8497 -172.8159 -53.4175 -0.139 179.953 179.9673 0.0593 -80.5859 45.6543 165.1326 160.0679 -73.692 45.7863 42.2187 168.4588 -72.0628 177.6392 -2.7368 -1.1038 178.5203 179.8348 0.2783 0.2054 -179.3511 -179.8724 -0.2943 -0.2585 179.3196 0.057 -179.8314 179.6072 -0.2813 0.0469 179.8904 -179.5293 0.3142 179.819 -0.277 -0.2897 179.6142 -179.8711 0.225 0.2814 -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 = -0.0001|-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 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 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249794 0.000000 7.216987 7.040132 0.000000 6.832587 7.340100 2.169935 0.000000 3.554407 3.686728 10.159669 10.042408 0.000000 6.405578 6.567875 1.214989 1.215377 9.505742 0.000000 2.414755 3.446173 9.357100 8.976996 1.530132 8.572944 0.000000 3.656184 2.946266 9.409191 9.588844 1.508593 8.905314 2.503990 0.000000 4.738654 5.041616 11.116767 10.919975 1.516305 10.444229 2.467701 2.460408 0.000000 4.286886 4.246420 11.101845 11.023866 1.512485 10.464155 2.498274 2.467776 2.463168 0.000000 1.444827 2.676674 8.623320 8.266918 2.590348 7.837879 1.533726 3.133505 3.879232 3.006338 0.000000 1.395382 1.211497 6.377479 6.391539 4.032384 5.744386 3.323556 3.586528 5.296431 4.763986 2.434471 0.000000 2.365454 2.437096 4.938375 4.936287 5.379303 4.269374 4.545256 4.864890 6.516703 6.217039 3.712418 1.475593 0.000000 3.660215 2.923956 4.126505 4.724352 6.266578 3.779062 5.673281 5.459495 7.400818 7.080563 4.889914 2.466624 1.406275 0.000000 2.709180 3.665886 4.725384 4.124388 6.051768 3.779032 4.935343 5.802494 7.063817 6.944755 4.143003 2.512344 1.404592 2.444814 0.000000 4.787385 4.317264 2.731828 3.573450 7.568997 2.500340 6.884865 6.777150 8.630994 8.439965 6.117771 3.753933 2.422387 1.395985 2.817190 0.000000 4.104885 4.850902 3.573371 2.729698 7.391544 2.499832 6.289493 7.056387 8.343060 8.325937 5.537857 3.783751 2.420796 2.816214 1.395908 2.448098 0.000000 4.943192 5.090844 2.316779 2.316335 8.040317 1.499496 7.127242 7.458057 9.030850 8.970411 6.367528 4.244952 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3.418041 4.475537 10.720190 10.282756 2.132437 9.861590 1.105123 3.452021 2.537799 2.827067 2.142675 4.429497 5.747901 6.896803 6.137343 8.161606 7.528247 8.405339 0.000000 2.667486 4.222476 9.598405 9.006046 2.144271 8.675956 1.103677 2.674386 2.723114 3.466849 2.175005 3.804266 4.851492 6.083398 5.012355 7.208915 6.327283 7.282564 1.790539 0.000000 3.412906 4.002637 8.864605 8.616766 2.159141 8.126365 2.722189 1.100227 2.751922 3.450929 3.576436 3.804508 4.612943 5.477187 5.033732 6.531449 6.162005 6.800193 3.648126 2.379020 0.000000 4.378631 3.989688 9.433712 9.592966 2.148925 8.901390 3.487581 1.100909 2.652533 2.745527 4.302812 4.334032 5.291097 5.814336 6.091179 6.969534 7.202192 7.561245 4.245746 3.652240 1.802357 0.000000 2.772507 2.361677 7.975074 8.094938 2.155878 7.386216 2.850901 1.096674 3.438632 2.676922 3.050227 2.547066 3.536563 4.170405 4.415286 5.398426 5.589635 5.974854 3.857820 3.099094 1.808259 1.793632 0.000000 5.174183 5.605954 12.057938 11.823303 2.161054 11.309508 2.722662 3.444866 1.100665 2.702372 4.099111 5.873646 7.212650 8.157553 7.779493 9.456047 9.130473 9.860635 2.313602 3.144868 3.764539 3.653543 4.279892 0.000000 5.463192 5.492197 11.593016 11.550922 2.156932 10.955807 3.444083 2.675505 1.100361 2.741905 4.768063 5.858508 7.067211 7.811674 7.745714 9.054480 8.996982 9.559605 3.583127 3.697739 3.067875 2.367792 3.656793 1.799570 0.000000 4.816976 5.607708 11.289010 10.898736 2.160127 10.485152 2.666721 2.739106 1.100980 3.453444 4.176128 5.592013 6.704883 7.703458 7.071912 8.868510 8.323258 9.114846 2.790645 2.447107 2.545151 3.021362 3.759418 1.803451 1.800142 0.000000 4.371542 3.983326 10.989644 11.081067 2.158874 10.384593 2.711954 3.450851 2.772124 1.101206 3.198065 4.646817 6.116835 6.849149 7.008667 8.244073 8.377502 8.891653 2.559031 3.740799 4.286012 3.758684 3.674442 2.518981 3.171270 3.752968 0.000000 3.446039 2.343083 9.330482 9.620596 2.157559 8.821359 2.852042 2.672801 3.448896 1.100640 2.814543 3.234546 4.636486 5.175979 5.723476 6.573310 7.013867 7.346041 3.342383 3.779440 3.672646 3.039625 2.383139 3.739508 3.703893 4.287548 1.814359 0.000000 4.865446 3.991689 10.689957 11.001717 2.148586 10.210527 3.483538 2.752203 2.656265 1.100930 4.128060 4.807546 6.140293 6.633761 7.165317 7.986408 8.434448 8.765451 3.741809 4.274975 3.761577 2.541992 3.055534 2.940535 2.436712 3.685137 1.799733 1.800842 0.000000 2.124476 2.345996 8.893469 8.789515 2.877837 8.177408 2.211824 3.610243 4.216369 2.695340 1.102759 2.525444 3.940718 4.894673 4.690251 6.225468 6.065385 6.689934 2.612317 3.108567 4.169548 4.469956 3.225056 4.304266 4.945974 4.729313 2.727684 2.214270 3.760881 0.000000 2.053244 3.672877 9.172873 8.613575 3.529088 8.253883 2.125811 4.286470 4.566989 3.974461 1.103471 3.219390 4.321532 5.583357 4.522302 6.735977 5.883061 6.831991 2.326774 2.542141 4.417270 5.314656 4.113171 4.582750 5.533561 4.713799 3.877414 3.806963 5.062847 1.794621 0.000000 4.063276 2.569569 4.846747 5.779470 5.879075 4.677022 5.986112 5.123939 7.347968 5.711075 5.058176 2.670066 2.177760 1.094225 3.453154 2.178224 3.937341 3.421713 6.930838 6.315708 5.574829 5.569014 4.029515 8.002432 7.576200 7.716440 6.477685 4.718709 6.135162 4.803888 5.819864 0.000000 2.417363 4.021168 5.775871 4.837160 5.536390 4.671559 4.674223 5.089099 6.750457 6.273764 3.782831 2.762725 2.181823 3.455672 1.092610 3.939399 2.173301 3.419450 5.543351 4.365071 4.791121 6.076593 4.474576 7.320233 7.465953 6.575731 6.782509 5.735269 7.120581 4.441325 3.882612 4.349442 0.000000 5.851292 4.993639 2.420243 3.970287 8.109248 2.693742 8.079397 7.160004 9.524236 8.156107 7.120001 4.674348 3.454626 2.191438 3.939234 1.092918 3.455005 2.170206 9.079151 8.177329 7.343228 7.597171 6.122583 10.264652 9.761350 9.715348 8.947699 7.210981 8.570040 7.060142 7.713901 2.544524 5.031798 0.000000 4.852405 5.865818 3.966618 2.415314 7.858166 2.690198 7.158132 7.128388 9.065564 8.551509 6.275042 4.722127 3.452688 3.935648 2.191602 3.454242 1.092920 2.168926 8.066570 6.783002 6.762652 7.968805 6.416778 9.736735 9.669155 8.832429 9.163319 7.905037 9.291910 6.813341 6.379101 5.029778 2.537188 4.334556 0.000000 1.2370156 0.1452963 0.1413612 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8618 LenP2D= 27870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.011233300463 -876.153727762592 -0.142494462129 -876.334548826742 -0.180821064150 -875.497177578992 0.837371247750 -876.334975644620 -0.837798065628 -876.423716096169 -0.088740451549 -876.425130721445 -0.001414625276 -876.427798385969 -0.002667664524 -876.427983647602 -0.000185261633 -876.427996167713 -0.000012520110 -876.428043500886 -0.000047333173 -876.428043095423 0.000000405463 -876.428043946431 -0.000000851008 -876.428043961660 -0.000000015228 -876.428044022256 -0.000000060596 -876.428044035519 -0.000000013263 -876.428044036893 -0.000000001374 -876.428044036983 -0.000000000089 -876.428044037000 -0.000000000018 -876.428044037 19 8.732553449772e+02 -4.639489396470e+03 1.584586070425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89243755e+00 8.78134191e-01 2.31837694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 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 -0.015065734 0.013668405 0.008109838 0.026217723 -0.058032371 -0.024902438 -0.044815113 -0.066854153 -0.056841329 -0.041443283 0.078669099 0.042047079 0.006045571 0.003865008 -0.003101596 0.072957223 -0.009956341 0.012551517 -0.003916031 0.019945419 0.005963579 -0.014426846 -0.023967207 -0.013357631 0.014442455 0.014766641 -0.011557244 0.013157349 -0.015132075 0.013767115 0.000745989 0.002085172 0.014061092 -0.029774407 0.041716579 0.017529877 0.009681327 -0.006670573 -0.001576100 0.001988220 -0.008226570 -0.005077411 0.002728907 0.009402055 0.006754308 -0.008868146 -0.010618720 -0.009296511 -0.008337157 0.011950668 0.005983707 0.006523213 -0.000881269 0.001099710 0.002996282 -0.008476478 -0.006630980 0.008516615 -0.008627354 0.003242335 0.003431006 0.004941737 0.004333091 0.004955930 0.005775102 0.004132887 0.007257688 0.010753653 0.000577263 -0.004385174 -0.004350625 0.003084562 -0.005063993 -0.004074732 0.003967331 -0.003799537 -0.004674585 0.004116072 -0.003913985 0.003745791 -0.004041130 -0.000832923 0.005338382 -0.004967051 -0.005086786 0.004749128 -0.003670207 -0.000430822 0.003050434 -0.000120892 0.007134778 -0.003506270 -0.006168640 0.000510223 0.001060385 0.000803691 -0.000675456 -0.001427075 -0.001118875 0.000844636 0.003285312 0.002362015 0.000700260 -0.003292573 -0.002059033 0.078669099 0.018993040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.456381969407 -876.456511748767 -0.000129779360 -876.456510626749 0.000001122018 -876.456518972039 -0.000008345290 -876.456505125473 0.000013846566 -876.456519327375 -0.000014201902 -876.456519685201 -0.000000357826 -876.456519970848 -0.000000285647 -876.456519977477 -0.000000006629 -876.456519978020 -0.000000000543 -876.456519978113 -0.000000000093 -876.456519978117 -0.000000000004 -876.456519978 12 8.723968498275e+02 -4.631202046484e+03 1.580995271440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85927 0.94839 0.90872 1.06634 1.14467 1.20320 0.27750 0.33030 0.40333 1.13251 0.85915 0.97055 0.87264 1.20497 1.11353 1.06274 0.35902 0.29167 0.39963 1.13279 0.85878 0.99533 0.93233 1.27247 0.99683 1.00924 0.39285 0.24990 0.33403 1.13278 0.85878 0.99516 0.93197 1.24894 0.96083 1.06919 0.38073 0.23128 0.36680 1.15948 0.83085 0.83232 0.76625 0.99250 0.99489 0.99234 0.18089 0.17146 0.18818 1.15966 0.83047 0.89538 0.64176 0.99788 0.94664 0.96564 0.18777 0.06166 0.27942 1.17439 0.81410 0.73992 0.62330 0.92242 0.86589 0.82560 0.11240 0.12707 0.10161 1.17429 0.81418 0.73741 0.72280 0.88607 0.98792 0.79900 0.13683 0.20248 0.09105 1.17431 0.81420 0.73942 0.70627 0.78225 0.92365 0.96126 0.07625 0.16453 0.19547 1.17429 0.81420 0.73671 0.73003 0.98619 0.73635 0.95166 0.20877 0.05534 0.18701 1.17436 0.81415 0.74209 0.65627 0.71906 1.00231 0.88309 0.02994 0.17378 0.13183 1.17465 0.81375 0.80810 0.25770 0.91495 0.78479 0.73909 0.06464 0.09636 0.14897 1.17433 0.81389 0.75264 0.48362 0.86835 0.92823 0.81960 -0.07364 -0.19997 0.18407 1.17440 0.81399 0.75565 0.58030 0.91930 0.93034 0.75293 0.07811 0.12972 0.18284 1.17440 0.81397 0.75478 0.58507 0.91450 0.92382 0.76581 0.04433 0.12522 0.20905 1.17438 0.81402 0.75661 0.57458 0.91693 0.92838 0.77006 0.09023 0.11821 0.19614 1.17438 0.81403 0.75662 0.56583 0.92114 0.93419 0.76009 0.09842 0.12899 0.17894 1.17447 0.81394 0.77564 0.37106 0.78187 0.94966 0.81855 -0.04692 -0.19355 0.16061 0.50826 0.23012 0.50753 0.20836 0.50752 0.22934 0.50697 0.23250 0.50718 0.19210 0.50726 0.22439 0.50643 0.22574 0.50692 0.22279 0.50792 0.22996 0.50011 0.18180 0.50679 0.23120 0.50584 0.23032 0.50696 0.21823 0.50811 0.20858 0.51012 0.21022 0.50285 0.19061 0.50315 0.19289 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 O O O O N N 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 -0.274105 -0.266424 -0.174555 -0.176470 -0.109161 0.033723 -0.306678 -0.552034 -0.537615 -0.580550 -0.326872 0.196995 0.248873 -0.317590 -0.310952 -0.339539 -0.332634 0.394665 0.261618 0.284113 0.263139 0.260527 0.300727 0.268348 0.267823 0.270286 0.262117 0.318095 0.262006 0.263840 0.274810 0.283305 0.279661 0.306540 0.303967 1.00000 8.67976262e+00 1.18463971e+00 2.34489298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 22.0618 3.0111 0.5960 22.2743 -22.4070 -95.4899 -94.8616 13.9184 -6.9095 2.9009 48.5125 -24.5704 -23.9421 13.9184 -6.9095 2.9009 574.3155 15.9974 21.8275 -13.6188 57.8903 24.5284 9.6817 10.3916 3.7249 3.0413 -6341.6972 -696.7792 -546.3235 -18.4959 -644.3067 -221.6632 -44.1504 -294.6338 -53.1214 -1363.2430 -1309.9462 -213.8213 -34.6368 -113.6967 -79.1868 0 -876.45652 7.216E-9 5.235E-5 36.0678669,-18.2674825,-17.8003843,10.3479676,-5.1370477,2.1567454 C01 [X(C12H17N2O4)] 7.9132371 1.2142557 0.3328566 @ -0.000091320 -0.000220692 -0.000057313 0.000030346 -0.000129138 0.000002842 -0.000033183 -0.000028376 -0.000029354 -0.000033153 0.000023648 -0.000012187 -0.000032792 0.000006565 0.000030086 0.000114638 -0.000006129 0.000062979 0.000047101 -0.000026359 -0.000043306 -0.000018250 0.000022170 -0.000026637 0.000007510 0.000021912 -0.000009139 0.000042581 -0.000022804 -0.000027643 0.000028522 0.000023304 0.000017375 -0.000013981 0.000368836 0.000100304 -0.000002085 -0.000054934 -0.000019067 -0.000010614 0.000008610 -0.000009636 -0.000019452 0.000011001 -0.000004300 0.000041139 0.000000986 0.000011532 0.000040272 0.000001769 0.000006802 -0.000108439 0.000000366 -0.000037860 0.000014460 0.000018607 -0.000013076 -0.000014663 -0.000008249 0.000012174 0.000016843 0.000023397 -0.000008581 -0.000006784 -0.000011152 0.000002350 0.000026574 0.000003158 -0.000015015 -0.000000389 -0.000003034 0.000006873 -0.000004751 0.000002669 -0.000002143 0.000002717 -0.000002490 0.000008092 0.000003117 -0.000018151 -0.000002084 0.000013893 0.000003544 0.000017024 0.000018132 0.000016697 0.000003975 -0.000018182 0.000001527 0.000027167 -0.000029836 -0.000016309 -0.000004721 -0.000000772 -0.000001290 0.000005296 -0.000005611 -0.000002351 0.000004002 -0.000001007 -0.000002788 -0.000000346 -0.000002579 -0.000004522 0.000003532 236.13939999999985 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210184 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 1 1 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25776.inp" -scrdir="/scratch/" chk=000210184-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210184 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 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 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 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| 0.000384 0.000072 0.035902 0.012980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.481199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.3533903661 214 500 214 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330091 0.000000 7.346171 7.067836 0.000000 6.950478 7.411071 2.284656 0.000000 3.364296 3.586023 9.931039 9.822604 0.000000 6.476304 6.565279 1.286926 1.287252 9.231831 0.000000 2.521856 3.633893 9.709930 9.319515 1.552720 8.868225 0.000000 3.329390 3.336309 8.923476 8.909012 1.531174 8.283477 2.550220 0.000000 4.717992 5.111258 11.280258 11.077847 1.531684 10.553179 2.478929 2.485839 0.000000 3.931610 3.325704 10.210056 10.377532 1.531348 9.644053 2.546392 2.495812 2.497366 0.000000 1.479460 2.752203 8.754268 8.404852 2.651380 7.919776 1.532312 3.294495 3.908620 3.063374 0.000000 1.416466 1.259159 6.451588 6.468449 3.834160 5.765212 3.492519 3.473507 5.326980 4.029407 2.463598 0.000000 2.411349 2.446085 5.011583 5.009765 5.139395 4.285697 4.772356 4.496867 6.576043 5.445203 3.763280 1.480224 0.000000 3.715920 2.897894 4.174266 4.801023 6.021175 3.785985 5.914584 5.228358 7.477462 6.100331 4.937928 2.484660 1.422346 0.000000 2.778008 3.713511 4.803270 4.173306 5.828003 3.787173 5.194272 5.203746 7.144876 6.400574 4.234388 2.535691 1.421591 2.468694 0.000000 4.860942 4.302963 2.768983 3.650531 7.315414 2.502188 7.161557 6.416872 8.731426 7.479850 6.187287 3.783053 2.449877 1.406036 2.846894 0.000000 4.184536 4.891080 3.649640 2.767195 7.156254 2.501161 6.576659 6.396010 8.446904 7.727336 5.639424 3.816096 2.447777 2.843348 1.406725 2.477751 0.000000 5.014845 5.094707 2.382096 2.382148 7.779062 1.497328 7.413466 6.895363 9.132854 8.167041 6.448583 4.267955 2.788373 2.419554 2.421964 1.411392 1.411269 0.000000 3.418041 4.475537 10.720190 10.282757 2.132437 9.861590 1.105123 3.452021 2.537799 2.827067 2.142675 4.429497 5.747901 6.896803 6.137343 8.161606 7.528247 8.405339 0.000000 2.667485 4.222476 9.598405 9.006046 2.144271 8.675956 1.103678 2.674386 2.723114 3.466849 2.175005 3.804266 4.851492 6.083398 5.012354 7.208914 6.327282 7.282563 1.790540 0.000000 3.412905 4.002637 8.864606 8.616767 2.159141 8.126366 2.722189 1.100227 2.751922 3.450929 3.576437 3.804508 4.612944 5.477187 5.033731 6.531449 6.162005 6.800193 3.648126 2.379020 0.000000 4.378631 3.989688 9.433712 9.592966 2.148925 8.901391 3.487580 1.100909 2.652532 2.745527 4.302812 4.334032 5.291097 5.814337 6.091179 6.969533 7.202192 7.561244 4.245746 3.652240 1.802357 0.000000 2.772507 2.361677 7.975074 8.094938 2.155879 7.386216 2.850901 1.096674 3.438632 2.676922 3.050227 2.547066 3.536563 4.170405 4.415285 5.398425 5.589635 5.974853 3.857821 3.099095 1.808259 1.793632 0.000000 5.174183 5.605954 12.057938 11.823304 2.161054 11.309509 2.722662 3.444867 1.100665 2.702372 4.099112 5.873647 7.212650 8.157554 7.779493 9.456047 9.130473 9.860635 2.313603 3.144869 3.764538 3.653542 4.279892 0.000000 5.463191 5.492197 11.593016 11.550922 2.156933 10.955808 3.444083 2.675505 1.100361 2.741906 4.768063 5.858509 7.067211 7.811674 7.745714 9.054480 8.996982 9.559604 3.583128 3.697739 3.067874 2.367792 3.656794 1.799570 0.000000 4.816975 5.607708 11.289009 10.898736 2.160127 10.485152 2.666721 2.739106 1.100980 3.453444 4.176128 5.592014 6.704883 7.703458 7.071911 8.868509 8.323257 9.114845 2.790646 2.447107 2.545150 3.021362 3.759418 1.803451 1.800143 0.000000 4.371542 3.983326 10.989644 11.081067 2.158874 10.384593 2.711954 3.450851 2.772124 1.101206 3.198065 4.646818 6.116835 6.849149 7.008666 8.244073 8.377502 8.891653 2.559031 3.740800 4.286012 3.758683 3.674442 2.518982 3.171270 3.752969 0.000000 3.446039 2.343082 9.330482 9.620597 2.157559 8.821359 2.852041 2.672801 3.448896 1.100640 2.814543 3.234547 4.636486 5.175980 5.723476 6.573310 7.013867 7.346040 3.342383 3.779440 3.672646 3.039625 2.383140 3.739508 3.703893 4.287548 1.814359 0.000000 4.865445 3.991689 10.689957 11.001718 2.148586 10.210527 3.483538 2.752203 2.656265 1.100931 4.128060 4.807546 6.140293 6.633761 7.165317 7.986407 8.434448 8.765451 3.741809 4.274975 3.761577 2.541992 3.055534 2.940535 2.436712 3.685137 1.799733 1.800842 0.000000 2.124475 2.345996 8.893469 8.789515 2.877837 8.177408 2.211823 3.610242 4.216369 2.695340 1.102759 2.525444 3.940718 4.894673 4.690250 6.225467 6.065384 6.689933 2.612316 3.108566 4.169547 4.469955 3.225056 4.304267 4.945974 4.729313 2.727684 2.214270 3.760881 0.000000 2.053243 3.672876 9.172873 8.613575 3.529087 8.253883 2.125811 4.286469 4.566988 3.974460 1.103470 3.219390 4.321532 5.583357 4.522301 6.735976 5.883061 6.831991 2.326774 2.542140 4.417270 5.314655 4.113171 4.582751 5.533562 4.713798 3.877415 3.806963 5.062847 1.794621 0.000000 4.063276 2.569569 4.846747 5.779470 5.879075 4.677023 5.986112 5.123939 7.347968 5.711074 5.058176 2.670066 2.177760 1.094225 3.453155 2.178224 3.937342 3.421713 6.930838 6.315708 5.574829 5.569014 4.029515 8.002433 7.576200 7.716439 6.477684 4.718709 6.135161 4.803888 5.819864 0.000000 2.417363 4.021168 5.775871 4.837160 5.536390 4.671560 4.674223 5.089099 6.750456 6.273764 3.782832 2.762725 2.181823 3.455672 1.092610 3.939399 2.173301 3.419450 5.543350 4.365070 4.791121 6.076593 4.474575 7.320233 7.465953 6.575730 6.782509 5.735270 7.120580 4.441325 3.882611 4.349443 0.000000 5.851292 4.993639 2.420243 3.970287 8.109248 2.693742 8.079397 7.160003 9.524235 8.156107 7.120001 4.674347 3.454625 2.191437 3.939234 1.092918 3.455004 2.170206 9.079151 8.177329 7.343227 7.597170 6.122582 10.264652 9.761349 9.715347 8.947698 7.210981 8.570039 7.060141 7.713900 2.544524 5.031798 0.000000 4.852406 5.865819 3.966618 2.415314 7.858167 2.690198 7.158133 7.128388 9.065564 8.551509 6.275043 4.722127 3.452689 3.935648 2.191603 3.454242 1.092920 2.168926 8.066570 6.783002 6.762653 7.968805 6.416778 9.736736 9.669155 8.832429 9.163320 7.905038 9.291910 6.813341 6.379101 5.029779 2.537189 4.334555 0.000000 C12H17N2O4(1+) 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 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,14,15,16,17,7,11,13,18,12,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s14;s15;s6s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2370156 0.1452963 0.1413612 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= 10153 NPrTT= 51789 LenC2= 8618 LenP2D= 27870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.011447609029 -876.151963568654 -0.140515959625 -876.322577147658 -0.170613579004 -874.985782939181 1.336794208477 -876.300364136659 -1.314581197478 -876.419785935881 -0.119421799222 -876.413863969112 0.005921966769 -876.454067636149 -0.040203667038 -876.456329964996 -0.002262328847 -876.456508983168 -0.000179018172 -876.456541757639 -0.000032774471 -876.456545951410 -0.000004193770 -876.456551271669 -0.000005320259 -876.456551576853 -0.000000305184 -876.456551105938 0.000000470915 -876.456551591481 -0.000000485543 -876.456551727209 -0.000000135728 -876.456551732623 -0.000000005413 -876.456551733129 -0.000000000507 -876.456551733186 -0.000000000057 -876.456551733166 0.000000000020 -876.456551733 21 8.723967398519e+02 -4.631201945666e+03 1.580995263714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 4.65D+02 1.74D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 6.96D+02 6.41D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.57D+00 1.93D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.22D-03 4.88D-03. 64 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.20D-07 3.47D-05. 10 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 7.14D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.90D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.032 -0.840 152.399 -17.662 -2.447 96.297 387.320 4.626 392.555 -47.919 -19.010 152.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2173S 2017-11-11T08:59:20.000+01:00 -18.95226 -18.90561 -18.88878 -18.88869 -14.29893 -14.29737 -10.17308 -10.12738 -10.12071 -10.11166 -10.10319 -10.10117 -10.08014 -10.06110 -10.04441 -10.04315 -10.03962 -10.03917 -1.19923 -1.15305 -1.09479 -1.07507 -1.04536 -0.92429 -0.88516 -0.85295 -0.84377 -0.83965 -0.81270 -0.79333 -0.75912 -0.72302 -0.68472 -0.67761 -0.64868 -0.64186 -0.63280 -0.62521 -0.61381 -0.57955 -0.57612 -0.56091 -0.55728 -0.55700 -0.54957 -0.54497 -0.53790 -0.52667 -0.52443 -0.52224 -0.52039 -0.51748 -0.51186 -0.51004 -0.50629 -0.49984 -0.47419 -0.45334 -0.45145 -0.43223 -0.40629 -0.37694 -0.36750 -0.36259 -0.35263 -0.34201 -0.32551 -0.24158 -0.19971 -0.16789 -0.14788 -0.11844 -0.10291 -0.09935 -0.09263 -0.09043 -0.08426 -0.06044 -0.03884 -0.03473 -0.03139 -0.02980 -0.01695 -0.01570 -0.01177 -0.00689 0.00005 0.00717 0.01222 0.02009 0.03733 0.04305 0.04724 0.04989 0.05139 0.05808 0.06288 0.07401 0.08106 0.09858 0.10050 0.10734 0.11724 0.12234 0.12682 0.13780 0.13951 0.14501 0.15172 0.15554 0.16113 0.16451 0.17616 0.18754 0.19815 0.20043 0.21191 0.21486 0.21656 0.22710 0.22946 0.23777 0.24168 0.25265 0.26192 0.26365 0.27426 0.28511 0.28641 0.29937 0.31084 0.31421 0.32598 0.35241 0.36837 0.37826 0.39606 0.41868 0.44347 0.45383 0.45642 0.47753 0.47999 0.49585 0.51153 0.51518 0.54012 0.54583 0.57922 0.58767 0.59051 0.59152 0.60940 0.64525 0.65697 0.65866 0.70280 0.72214 0.73757 0.74380 0.75300 0.75768 0.78649 0.78995 0.79639 0.80071 0.80799 0.83391 0.84030 0.87171 0.88775 0.89523 0.92572 0.93470 0.94915 0.95685 0.97854 0.99402 1.00614 1.01492 1.05167 1.08511 1.09734 1.10400 1.13115 1.16594 1.18754 1.21095 1.24565 1.28607 1.35052 1.36158 1.46166 1.59449 1.64173 1.66145 22.14254 22.29578 22.34850 22.36923 22.41028 22.41766 22.44401 22.44926 22.45836 22.53231 22.59476 22.64434 31.25195 31.26906 41.36145 41.38631 41.42828 41.46729 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 O O O O N N 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 -0.274029 -0.266360 -0.174548 -0.176474 -0.109264 0.033746 -0.306557 -0.552160 -0.537611 -0.580519 -0.327010 0.196819 0.249085 -0.317773 -0.310887 -0.339417 -0.332739 0.394554 0.261624 0.284091 0.263179 0.260547 0.300801 0.268359 0.267825 0.270267 0.262107 0.318108 0.262019 0.263888 0.274834 0.283349 0.279629 0.306527 0.303989 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.274029 -0.266360 -0.174548 -0.176474 -0.109264 0.033746 0.239158 0.272368 0.268841 0.261716 0.211711 0.196819 0.249085 -0.034424 -0.031258 -0.032890 -0.028749 0.394554 1.00000 7.98093287e+00 -4.63566158e-01 5.43438342e-01 2.43031554e+02 -8.40457167e-01 1.52398829e+02 -1.76622459e+01 -2.44668230e+00 9.62971009e+01 -2.2993 -0.0001 0.0005 0.0007 3.2646 14.5359 25.9863 35.1572 59.6969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9041 34.7079 59.5822 61.8275 81.9563 94.2850 112.2978 138.2160 199.5822 211.1223 226.9437 252.9661 266.0501 274.1797 303.3741 316.9237 349.7400 361.5773 395.7455 408.2733 426.6863 436.7370 454.0238 460.5190 488.6295 514.1325 529.0656 621.8021 650.3350 667.2167 680.6772 688.7484 748.2155 765.0379 788.9750 830.6680 848.3010 864.0549 889.1975 915.4079 924.4951 984.0079 1002.1514 1007.0137 1012.2277 1013.2164 1034.8784 1050.9729 1079.1927 1087.7316 1111.0746 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