Gaussian 09 GINC-KIMIK2029 CBGUSER 000243312 EM64L-G09RevD.01 21-Jan-2018 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 288.1708999999998 0 1 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25452.inp" -scrdir="/scratch/" chk=000243312.chk nprocshared=4 mem=7GB #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 000243312 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 14 17 6 6 7 7 18 21 9 10 11 23 12 13 24 25 26 27 28 29 15 30 16 31 15 16 32 33 18 19 20 22 34 21 35 22 36 1.4268 1.3534 1.2203 1.2147 1.2202 1.2182 1.4722 1.472 1.5176 1.5332 1.533 1.1222 1.4048 1.4063 1.096 1.0964 1.0955 1.0955 1.0961 1.0966 1.3974 1.0909 1.3957 1.0908 1.3947 1.3963 1.0893 1.0885 1.422 1.4153 1.4033 1.3808 1.0922 1.3968 1.1058 1.4173 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 24 24 25 8 8 8 27 27 28 9 9 15 9 9 16 1 1 15 12 12 14 13 13 14 1 1 18 6 6 17 17 17 22 18 18 21 7 7 20 19 19 21 1 6 6 6 7 7 7 8 8 8 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 17 3 18 18 5 21 21 10 11 23 11 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 18 19 19 17 20 20 22 34 34 21 35 35 20 22 22 21 36 36 118.5144 125.5031 116.6489 117.8479 125.2354 117.1952 117.5694 110.5213 110.3774 108.8594 111.5079 107.7314 107.7293 119.5708 120.7435 119.6851 111.4062 110.9984 112.1624 107.484 107.4635 107.0839 112.194 111.0881 111.3503 107.1704 107.2954 107.4971 120.7435 120.0689 119.1873 120.7466 119.7392 119.5134 116.8581 119.2654 123.5671 117.6247 121.6294 120.7354 117.6324 121.4838 120.8739 114.9926 124.615 120.3919 121.5658 119.0745 119.3596 119.7445 119.748 120.5069 119.5523 119.7663 120.6814 119.8205 119.134 121.0454 119.9056 121.1423 118.9521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 17 17 14 14 2 2 3 3 4 4 5 5 10 10 11 11 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 8 8 13 13 8 8 12 12 9 9 30 30 9 9 31 31 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 6 6 17 17 17 17 34 34 18 18 35 35 7 7 20 20 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 18 18 18 18 21 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 15 16 18 19 17 20 17 20 20 22 20 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 6 20 6 20 22 34 22 34 21 35 21 35 21 36 21 36 7 22 7 22 19 36 19 36 -105.4596 80.6986 -178.656 1.5911 178.5019 -1.5615 -1.5723 178.3643 179.8615 -0.2077 -0.125 179.8058 118.6854 -61.5895 -117.4908 62.2343 0.5538 -179.721 -55.5826 -175.3266 64.93 -178.7527 61.5033 -58.2401 63.2365 -56.5075 -176.2509 -65.195 174.868 55.0846 58.057 -61.8799 178.3366 176.0691 56.1321 -63.6513 179.9886 0.1989 0.2605 -179.5292 -179.8925 -0.2284 -0.1677 179.4965 -0.2656 -179.096 179.5259 0.6956 0.086 178.9496 -179.5789 -0.7153 -173.3625 5.4788 0.1889 179.0302 173.3048 -5.566 -0.0999 -178.9707 -0.0968 179.9668 179.6675 -0.2689 179.9077 0.1772 0.1673 -179.5632 -179.8012 0.203 0.1369 -179.859 0.0644 -179.9172 179.7929 -0.1887 -179.9762 0.0943 0.0196 -179.9099 179.8721 -0.1459 -0.198 179.784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10539 LenP2D= 33605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00238 0.00327 0.00331 0.00583 0.00740 0.01430 0.01586 0.01635 0.01863 0.01978 0.02019 0.02041 0.02065 0.02071 0.02081 0.02086 0.02107 0.02114 0.02136 0.02139 0.02149 0.02156 0.02213 0.02389 0.03854 0.04886 0.05444 0.05456 0.05553 0.05558 0.05693 0.09695 0.10192 0.15102 0.15724 0.15880 0.15955 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16028 0.16044 0.16144 0.16700 0.18083 0.18574 0.21891 0.21947 0.22207 0.22998 0.23409 0.24273 0.24600 0.24928 0.25003 0.25024 0.25250 0.25432 0.26324 0.29109 0.29438 0.29887 0.30931 0.31307 0.32348 0.33339 0.33795 0.34063 0.34088 0.34124 0.34155 0.34184 0.34315 0.34702 0.34720 0.34839 0.34907 0.34964 0.35183 0.36434 0.40998 0.41636 0.41703 0.41827 0.42474 0.44309 0.45101 0.45273 0.45894 0.46493 0.47011 0.49481 0.51522 0.59325 0.73491 0.95438 0.97046 1.02698 RFO step: Lambda=-4.50375123D-08. 1 2 3 0.00216495 0.00000493 0.00000000 0.00000088 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D83 D84 2.71874 2.61222 2.44406 2.43017 2.44263 2.43933 2.80434 2.79333 2.89186 2.93337 2.93386 2.09477 2.67984 2.68599 2.08782 2.08891 2.09010 2.09001 2.08896 2.08743 2.67139 2.07150 2.66470 2.07090 2.65519 2.66537 2.06697 2.06935 2.70317 2.68779 2.65566 2.64737 2.06537 2.65655 2.06550 2.67265 2.06544 2.10164 2.17462 2.03785 2.07026 2.16994 2.05310 2.06014 1.94916 1.94565 1.87633 1.93412 1.87750 1.87734 2.10714 2.11377 2.06219 1.94382 1.92614 1.94048 1.88936 1.88341 1.87841 1.93989 1.92649 1.94309 1.87960 1.88227 1.89034 2.12045 2.08339 2.07933 2.11786 2.09227 2.07299 2.04827 2.10404 2.12613 2.06883 2.12493 2.08933 2.07078 2.11161 2.10063 2.06513 2.15076 2.06727 2.13171 2.03816 2.11331 2.10908 2.07746 2.09662 2.07372 2.10069 2.10878 2.07906 2.08342 2.12071 2.08171 2.11962 2.08185 -2.07054 1.17369 -2.95733 0.17761 2.59936 -0.53965 -0.57314 2.57102 3.12704 -0.01518 -0.01481 3.12615 2.06987 -1.08576 -2.03919 1.08835 0.01425 -3.14138 -0.99358 -3.09256 1.10756 3.10906 1.01008 -1.07299 1.06134 -1.03764 -3.12071 -1.10905 3.08972 0.98975 1.07347 -1.01093 -3.11091 3.12129 1.03689 -1.06309 3.13418 -0.00213 0.00622 -3.13008 -3.13318 -0.00361 -0.00528 3.12429 0.00401 -3.12323 3.14033 0.01309 -0.00584 3.11621 -3.13553 -0.01349 -3.05332 0.07421 -0.01575 3.11179 3.05097 -0.07120 0.01667 -3.10550 -0.03359 3.10532 3.11433 -0.02995 -3.13198 0.01678 0.00295 -3.13147 -3.10879 0.03143 0.03535 -3.10762 0.01765 -3.12608 -3.13119 0.00826 3.12686 -0.01409 -0.01336 3.12888 3.13000 -0.00950 -0.01224 3.13144 0.00001 0.00000 0.00009 -0.00005 -0.00002 -0.00009 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00014 0.00001 0.00001 -0.00006 -0.00011 0.00011 -0.00003 -0.00005 0.00000 0.00001 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0.00023 0.00019 0.00019 0.00023 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00010 0.00009 0.00000 0.00005 0.00000 -0.00006 -0.00010 -0.00001 -0.00008 0.00008 0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00010 -0.00011 -0.00004 -0.00003 -0.00004 0.00014 0.00014 0.00093 0.00076 0.00027 0.00010 -0.00080 -0.00063 -0.00010 0.00006 -0.00022 -0.00015 -0.00006 0.00000 0.00006 0.00010 -0.00011 -0.00006 -0.00005 0.00002 -0.00011 -0.00004 0.00005 0.00001 -0.00002 -0.00006 2.71873 2.61218 2.44422 2.43014 2.44262 2.43922 2.80427 2.79351 2.89185 2.93333 2.93386 2.09477 2.67984 2.68598 2.08782 2.08892 2.09010 2.09003 2.08897 2.08743 2.67137 2.07150 2.66468 2.07089 2.65517 2.66540 2.06697 2.06935 2.70305 2.68792 2.65579 2.64726 2.06539 2.65639 2.06551 2.67272 2.06544 2.10173 2.17458 2.03784 2.07031 2.16998 2.05306 2.06015 1.94923 1.94561 1.87631 1.93412 1.87749 1.87734 2.10712 2.11380 2.06218 1.94383 1.92613 1.94050 1.88935 1.88342 1.87838 1.93987 1.92649 1.94310 1.87960 1.88228 1.89035 2.12046 2.08339 2.07933 2.11787 2.09229 2.07297 2.04802 2.10428 2.12613 2.06883 2.12496 2.08931 2.07077 2.11154 2.10071 2.06531 2.15063 2.06723 2.13176 2.03809 2.11333 2.10914 2.07732 2.09669 2.07369 2.10051 2.10899 2.07905 2.08334 2.12079 2.08162 2.11969 2.08187 -2.07470 1.16968 -2.95473 0.18091 2.60003 -0.53883 -0.57239 2.57193 3.12681 -0.01548 -0.01487 3.12603 2.07030 -1.08545 -2.03875 1.08869 0.01467 -3.14108 -0.99340 -3.09238 1.10777 3.10925 1.01027 -1.07276 1.06153 -1.03745 -3.12048 -1.10909 3.08971 0.98972 1.07350 -1.01089 -3.11088 3.12131 1.03691 -1.06307 3.13416 -0.00223 0.00632 -3.13008 -3.13313 -0.00361 -0.00533 3.12418 0.00400 -3.12331 3.14041 0.01310 -0.00590 3.11616 -3.13554 -0.01349 -3.05329 0.07432 -0.01586 3.11175 3.05094 -0.07125 0.01681 -3.10537 -0.03267 3.10608 3.11459 -0.02985 -3.13278 0.01615 0.00285 -3.13141 -3.10901 0.03127 0.03529 -3.10762 0.01771 -3.12598 -3.13130 0.00820 3.12680 -0.01407 -0.01347 3.12884 3.13005 -0.00949 -0.01226 3.13139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.008431 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.251933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 14 17 6 6 7 7 18 21 9 10 11 23 12 13 24 25 26 27 28 29 15 30 16 31 15 16 32 33 18 19 20 22 34 21 35 22 36 1.4387 1.3823 1.2933 1.286 1.2926 1.2908 1.484 1.4782 1.5303 1.5523 1.5525 1.1085 1.4181 1.4214 1.1048 1.1054 1.106 1.106 1.1054 1.1046 1.4136 1.0962 1.4101 1.0959 1.4051 1.4105 1.0938 1.0951 1.4305 1.4223 1.4053 1.4009 1.0929 1.4058 1.093 1.4143 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 24 24 25 8 8 8 27 27 28 9 9 15 9 9 16 1 1 15 12 12 14 13 13 14 1 1 18 6 6 17 17 17 22 18 18 21 7 7 20 19 19 21 1 6 6 6 7 7 7 8 8 8 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 17 3 18 18 5 21 21 10 11 23 11 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 18 19 19 17 20 20 22 34 34 21 35 35 20 22 22 21 36 36 120.415 124.5965 116.7603 118.6171 124.3285 117.6342 118.0373 111.6786 111.4777 107.5057 110.8171 107.5727 107.5634 120.7304 121.1101 118.1548 111.3724 110.3595 111.1812 108.2522 107.9115 107.625 111.1477 110.3795 111.331 107.6932 107.846 108.3085 121.4928 119.3697 119.1369 121.3442 119.8785 118.7738 117.357 120.5528 121.8184 118.5353 121.7496 119.71 118.6472 120.9863 120.357 118.3234 123.2297 118.4458 122.138 116.7778 121.084 120.8414 119.0299 120.1274 118.8152 120.3606 120.8241 119.1212 119.3712 121.5076 119.273 121.4455 119.2814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 14 14 2 2 3 3 4 4 5 5 10 10 11 11 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 8 8 13 13 8 8 12 12 9 9 30 30 9 9 31 31 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 6 6 17 17 17 17 34 34 18 18 35 35 7 7 20 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 18 18 18 18 21 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 15 16 18 19 17 20 17 20 20 22 20 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 6 20 6 20 22 34 22 34 21 35 21 35 21 36 21 36 7 22 7 22 19 36 19 -118.6332 67.2472 -169.4426 10.1763 148.9326 -30.9199 -32.8388 147.3087 179.1664 -0.8697 -0.8484 179.1154 118.595 -62.2097 -116.8372 62.3581 0.8166 -179.9881 -56.928 -177.1906 63.4585 178.1359 57.8732 -61.4777 60.8102 -59.4525 -178.8034 -63.5441 177.0281 56.7085 61.5055 -57.9222 -178.2419 178.8369 59.4091 -60.9105 179.5751 -0.122 0.3566 -179.3405 -179.5178 -0.207 -0.3024 179.0084 0.2299 -178.9476 179.9277 0.7502 -0.3345 178.5456 -179.6528 -0.7727 -174.9426 4.2522 -0.9024 178.2923 174.8077 -4.0797 0.9551 -177.9323 -1.9248 177.9215 178.4377 -1.716 -179.4495 0.9614 0.169 -179.4201 -178.1206 1.8007 2.0253 -178.0535 1.0113 -179.1114 -179.4041 0.4732 179.1556 -0.8074 -0.7653 179.2717 179.3356 -0.5444 -0.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980813 0.000000 2.400210 2.164826 0.000000 6.274246 6.195828 7.021981 0.000000 6.258811 4.824020 6.223405 2.165205 0.000000 2.764598 1.220334 1.214708 6.023740 5.055358 0.000000 5.611574 5.027580 6.028728 1.220229 1.218181 4.960679 0.000000 5.700900 9.663825 7.796746 10.193781 11.110386 8.444200 10.102653 0.000000 4.184190 8.151783 6.318372 8.938584 9.710414 6.932201 8.748807 1.517631 0.000000 6.439228 10.400027 8.703177 10.042572 11.220485 9.193690 10.129051 1.533164 2.507015 0.000000 6.374908 10.211738 8.237881 11.288902 12.072076 9.011144 11.119110 1.532988 2.504686 2.534568 0.000000 3.674973 7.540684 5.700306 8.639265 9.276333 6.332546 8.369138 2.526068 1.404825 3.576645 3.565448 0.000000 3.694474 7.553641 5.830898 8.306490 9.031772 6.360754 8.090609 2.542217 1.406289 3.092912 3.095528 2.430625 0.000000 1.426804 5.406285 3.704498 6.938199 7.290920 4.188806 6.481714 4.279992 2.762415 5.032300 5.025854 2.388589 2.388581 0.000000 2.403933 6.175368 4.397802 7.659901 8.083684 4.976875 7.258018 3.818603 2.435881 4.747099 4.737303 1.397446 2.815715 1.394670 0.000000 2.435796 6.192987 4.568849 7.280694 7.801051 5.014762 6.933812 3.828091 2.435704 4.389009 4.388387 2.815642 1.395733 1.396262 2.459279 0.000000 1.353425 3.597044 2.787536 4.931610 4.952746 2.526066 4.261460 6.537772 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227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85929 0.94601 0.91070 0.98140 1.19618 1.28062 0.13864 0.34253 0.44509 1.13260 0.85893 0.98147 0.90715 1.00694 1.28730 1.05748 0.21194 0.38038 0.35766 1.13262 0.85887 0.98660 0.90509 1.03353 1.28067 1.03165 0.20896 0.35655 0.34633 1.13259 0.85893 0.98195 0.90513 1.37738 0.92551 1.04837 0.43182 0.16775 0.35435 1.13260 0.85892 0.98274 0.90612 1.05604 1.24520 1.04883 0.23991 0.35332 0.35195 1.15947 0.83053 0.89992 0.55198 0.97403 1.02269 0.99590 0.04685 0.19827 0.29277 1.15948 0.83052 0.90069 0.55379 1.01620 0.98537 0.98791 0.15369 0.08772 0.29212 1.17429 0.81409 0.72259 0.60193 0.86124 0.86553 0.90580 0.08390 0.03791 0.17092 1.17440 0.81393 0.75883 0.38720 0.89915 0.78599 0.90312 -0.11653 0.11260 -0.29456 1.17423 0.81431 0.72752 0.68267 0.92983 0.86612 0.92353 0.23324 0.12535 0.22667 1.17423 0.81431 0.72740 0.68285 0.90855 0.91638 0.89487 0.19390 0.21580 0.17236 1.17437 0.81400 0.75274 0.55213 0.90792 0.79489 0.92295 0.15790 0.20902 0.16075 1.17434 0.81399 0.75109 0.54325 0.90307 0.80168 0.92808 0.07322 0.23267 0.15652 1.17440 0.81391 0.77173 0.34114 0.76221 0.83316 0.95898 -0.02349 0.13571 -0.11138 1.17434 0.81404 0.75202 0.53856 0.90904 0.81176 0.91837 0.07732 0.22533 0.15436 1.17432 0.81402 0.74936 0.54265 0.92205 0.80873 0.91477 0.11422 0.20913 0.15016 1.17443 0.81386 0.78442 0.28157 0.82720 0.92882 0.79297 -0.07660 0.08321 0.17888 1.17426 0.81386 0.75502 0.39987 0.94017 0.79481 0.87703 -0.18713 -0.02329 0.23213 1.17428 0.81408 0.75064 0.51634 0.96060 0.89730 0.79959 0.10114 0.00011 0.24525 1.17436 0.81396 0.75418 0.60684 0.96588 0.93041 0.72505 0.18284 0.16270 0.18511 1.17431 0.81397 0.76346 0.36321 0.82746 0.90995 0.86588 -0.11374 -0.23802 0.23014 1.17439 0.81398 0.75688 0.57957 0.91336 0.97271 0.72651 0.09185 0.15456 0.20160 0.51263 0.27573 0.51436 0.25613 0.51416 0.26224 0.51555 0.27109 0.51540 0.27164 0.51431 0.26347 0.51369 0.25258 0.51748 0.23339 0.51773 0.23614 0.51276 0.22045 0.51420 0.21728 0.50870 0.20524 0.49207 0.17578 0.50321 0.20764 -7.8672 -3.3226 0.0783 8.5404 -143.5860 -148.5924 -119.4000 6.4933 2.6620 -4.4056 -6.3932 -11.3996 17.7927 6.4933 2.6620 -4.4056 -261.3703 -42.3054 -2.8492 -55.2271 23.7763 10.0164 1.8731 6.3996 -3.3772 -2.2307 -10776.7335 -2390.0017 -448.8974 100.5587 508.9922 -315.6695 -31.7772 384.6332 -25.1021 -2309.8934 -1690.9742 -416.5090 -72.0918 145.3045 -86.4134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061230 0.000000 2.706488 2.283693 0.000000 6.393370 6.323073 7.096575 0.000000 6.380918 4.894464 6.190278 2.284495 0.000000 2.876302 1.293342 1.285993 6.086247 5.048198 0.000000 5.681042 5.088905 6.015822 1.292584 1.290840 4.945944 0.000000 5.790670 9.731135 8.251699 10.327455 11.287147 8.632273 10.217252 0.000000 4.261034 8.218847 6.754460 9.072722 9.881331 7.108061 8.858127 1.530306 0.000000 6.557629 10.473617 9.178099 10.154547 11.393811 9.394737 10.236674 1.552271 2.550757 0.000000 6.500209 10.207128 8.800595 11.345236 12.169450 9.205227 11.160762 1.552530 2.547934 2.555937 0.000000 3.721873 7.738639 6.006275 8.930488 9.589114 6.535547 8.620905 2.563350 1.418112 3.639985 3.624204 0.000000 3.749695 7.453985 6.321752 8.252960 9.019549 6.457782 8.018663 2.570958 1.421366 3.159066 3.156506 2.435882 0.000000 1.438696 5.452309 4.048520 7.061553 7.426083 4.303489 6.561644 4.356051 2.825765 5.141056 5.130355 2.422861 2.425852 0.000000 2.429385 6.409521 4.639400 7.981552 8.418138 5.177229 7.534953 3.871659 2.470606 4.830954 4.812725 1.413639 2.827677 1.405065 0.000000 2.474320 6.062126 5.047424 7.210297 7.759608 5.080572 6.833548 3.872850 2.468564 4.472583 4.463412 2.824394 1.410098 1.410455 2.460345 0.000000 1.382329 3.631888 2.937415 5.029694 5.039010 2.550869 4.299921 6.665226 5.156351 7.181720 7.483166 4.726869 4.485722 2.448332 3.486526 3.151229 0.000000 2.415233 2.367140 2.384135 4.791820 4.175029 1.483995 3.770572 8.037715 6.517965 8.591743 8.770166 6.046504 5.796906 3.738609 4.734643 4.411198 1.430457 0.000000 2.467520 4.782874 4.322108 4.173092 4.804438 3.831401 3.778567 6.516146 5.113113 6.728792 7.499858 4.854517 4.416567 2.898580 3.849837 3.276857 1.422315 2.451005 0.000000 3.709826 2.776493 3.563993 3.641371 2.770532 2.460957 2.486711 9.067036 7.579335 9.445496 9.863160 7.183268 6.782665 4.908827 5.920454 5.425552 2.469186 1.405317 2.834132 0.000000 4.202992 4.164298 4.746241 2.372375 2.375921 3.755647 1.478165 8.923888 7.515511 9.075433 9.841454 7.231402 6.705601 5.113834 6.104970 5.468440 2.821763 2.419821 2.429093 1.405783 0.000000 3.736829 5.004425 5.064715 2.772802 3.653208 4.305197 2.497186 7.743366 6.404176 7.782675 8.750938 6.200371 5.647572 4.295735 5.225625 4.551667 2.455323 2.822424 1.400929 2.460610 1.414304 0.000000 6.204911 10.206735 8.544332 10.891214 11.836225 9.048522 10.770745 1.108505 2.142697 2.162716 2.162820 2.593503 3.452812 4.804468 4.006037 4.611249 7.138826 8.508038 7.031995 9.575598 9.460603 8.281278 0.000000 6.430185 10.381408 9.069999 9.600220 10.952597 9.259032 9.757983 2.209109 2.799178 1.104825 3.525939 3.587616 3.457937 5.065929 4.680134 4.577555 6.924307 8.352063 6.327251 9.124211 8.650532 7.305485 2.521297 0.000000 7.628466 11.553603 10.220712 11.181586 12.474787 10.473627 11.305382 2.196681 3.507277 1.105403 2.788100 4.528378 4.187307 6.201826 5.806340 5.538211 8.282278 9.692511 7.825361 10.550279 10.164998 8.858921 2.497470 1.790968 0.000000 6.507870 10.247394 9.166206 9.757997 11.023643 9.250139 9.869796 2.207604 2.848064 1.106032 2.829930 4.129747 2.927712 5.145603 5.137218 4.218181 7.023711 8.396361 6.511056 9.175096 8.760990 7.485875 3.096460 1.787617 1.784825 0.000000 6.446968 9.963434 8.772498 11.035903 11.852658 9.049313 10.859726 2.207377 2.844723 2.829698 1.105988 4.114618 2.924058 5.133702 5.118661 4.207291 7.342500 8.585033 7.333318 9.619953 9.580754 8.523662 3.096239 3.851986 3.160784 2.654442 0.000000 7.579088 11.311905 9.882031 12.276540 13.189360 10.303505 12.151203 2.197185 3.505416 2.788882 1.105431 4.515655 4.185706 6.193037 5.791125 5.531037 8.545922 9.851620 8.499701 10.927093 10.856674 9.723347 2.497592 3.802196 2.564122 3.161645 1.785588 0.000000 6.327352 9.913402 8.401527 11.664124 12.299379 8.924396 11.362502 2.208662 2.793120 3.525401 1.104621 3.558657 3.451943 5.045306 4.646117 4.560081 7.450005 8.662444 7.670230 9.851441 9.982980 8.989371 2.521326 4.385842 3.801561 3.851481 1.786673 1.791461 0.000000 4.595827 8.549209 6.664271 9.740276 10.419740 7.314928 9.452935 2.761300 2.176575 3.870895 3.848699 1.096189 3.431511 3.414843 2.170027 3.920549 5.607375 6.889318 5.731971 8.029801 8.080084 7.046031 2.325251 3.754928 4.574556 4.596517 4.576539 4.555600 3.714649 0.000000 4.631163 8.078642 7.159429 8.606850 9.465469 7.184295 8.451874 2.781373 2.184748 3.035803 3.031831 3.434056 1.095871 3.415355 3.923419 2.162629 5.237847 6.490124 5.058651 7.377570 7.222798 6.159514 3.836664 3.541005 3.962949 2.461316 2.455538 3.960398 3.533325 4.344523 0.000000 2.630076 6.279990 4.294224 8.136576 8.419515 5.007118 7.616420 4.757989 3.468342 5.741996 5.712273 2.195915 3.921158 2.166553 1.093795 3.443173 3.638995 4.710328 4.152011 5.907993 6.200544 5.454872 4.700089 5.500007 6.669567 6.141150 6.111560 6.643821 5.445130 2.523113 5.016739 0.000000 2.712300 5.648041 5.048218 6.760254 7.229957 4.838679 6.355442 4.755354 3.463384 5.201489 5.181768 3.919176 2.185739 2.179377 3.447951 1.095052 3.064836 4.131100 3.181346 5.012309 5.057956 4.271270 5.589335 5.343830 6.250257 4.745698 4.722496 6.234117 5.308737 5.015249 2.501495 4.338484 0.000000 2.717674 5.742605 5.023354 4.833243 5.775040 4.718291 4.661165 5.600788 4.279729 5.708432 6.681116 4.123706 3.678316 2.569548 3.357631 2.788255 2.173988 3.440526 1.092948 3.927057 3.423904 2.166604 6.115416 5.257388 6.795413 5.525595 6.560403 7.633445 6.949509 4.991042 4.325143 3.832104 2.929514 0.000000 4.586170 2.480550 3.839356 3.990053 2.451093 2.654188 2.708315 10.090623 8.591013 10.508161 10.832998 8.169747 7.776340 5.869542 6.869935 6.395511 3.459735 2.173098 3.927041 1.093018 2.178436 3.451850 10.597108 10.207824 11.613500 10.223502 10.569004 11.909271 10.772764 9.002129 8.352307 6.789363 5.927295 5.019946 0.000000 4.641935 6.065771 6.139335 2.428033 3.975960 5.397062 2.694775 7.935568 6.719809 7.762785 9.019085 6.619958 5.992649 4.971218 5.810127 5.078534 3.453914 3.914969 2.180556 3.439750 2.169557 1.092984 8.480943 7.196389 8.796865 7.433234 8.782814 9.926661 9.377350 7.427397 6.406685 6.098804 4.823038 2.519747 4.340099 0.000000 0.5060537 0.1214690 0.1028548 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= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10457 LenP2D= 33226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.76D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.47951868036 -1063.46117230887 0.018346371491 -1064.02371917266 -0.562546863794 -1064.05884371271 -0.035124540046 -1064.07000880439 -0.011165091685 -1064.07981715105 -0.009808346656 -1064.08388552654 -0.004068375491 -1064.08438400895 -0.000498482406 -1064.08439010122 -0.000006092271 -1064.08439883076 -0.000008729544 -1064.08446172031 -0.000062889551 -1064.08446167678 0.000000043528 -1064.08446189322 -0.000000216441 -1064.08446206005 -0.000000166824 -1064.08446227926 -0.000000219216 -1064.08446228621 -0.000000006947 -1064.08446228660 -0.000000000393 -1064.08446228675 -0.000000000145 -1064.08446228680 -0.000000000047 -1064.08446228678 0.000000000013 -1064.08446229 20 1.060808949162e+03 -5.881413180066e+03 2.058427383979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.09520006e+00 -1.30721582e+00 3.08207453e-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 34 35 36 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021525677 -0.003781743 0.000579480 0.090727944 0.042394230 0.002699854 -0.081327105 0.056842229 0.005889090 -0.006266397 -0.097386029 -0.008819318 0.083174782 0.053619231 0.001626177 0.000863627 -0.070967431 -0.006488388 -0.060836286 0.035612093 0.005803189 -0.003102382 0.001566251 -0.007340989 -0.010910731 -0.002631857 -0.005618693 -0.003079646 -0.005962257 -0.001847193 -0.006191730 0.003544792 0.001174711 -0.003040029 -0.000270269 -0.005524377 -0.003294063 -0.004031393 0.005871811 0.006609854 0.006723899 -0.001906366 0.001823221 0.002353322 -0.003121191 0.001807616 0.000118367 0.003477848 0.011194175 0.005676150 0.000569684 0.006070185 -0.023551557 -0.002358602 -0.010990338 0.003257066 0.000546367 0.013049932 0.011228578 0.000509970 -0.017481021 0.001895114 0.000910654 0.015141976 -0.013687114 -0.002012953 0.004814555 -0.000469266 0.006900461 0.003564170 -0.002690520 -0.004187710 -0.006127043 -0.001751079 -0.000082971 0.002736214 -0.000035016 0.006351641 0.003333727 -0.001784055 0.005759514 -0.005911368 -0.002725578 -0.000376012 0.000275329 0.005404927 -0.001305146 -0.002786921 -0.000472135 -0.001982384 -0.000653354 -0.001218741 0.002720220 0.002192901 0.001889167 -0.001472336 0.002842818 0.000773604 0.002824318 -0.000372084 0.000568675 0.000039331 -0.006769662 -0.003864670 -0.000093214 0.000442813 0.003813014 0.000283525 0.097386029 0.022106941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.11862888972 -1064.11866556877 -0.000036679054 -1064.11866247770 0.000003091078 -1064.11866574490 -0.000003267201 -1064.11866581405 -0.000000069152 -1064.11866584885 -0.000000034800 -1064.11866585557 -0.000000006718 -1064.11866585732 -0.000000001754 -1064.11866585736 -0.000000000037 -1064.11866585740 -0.000000000041 -1064.11866586 10 1.059284881917e+03 -5.818857193483e+03 2.028147881157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848623 -18.812898 -18.811254 -18.811133 -18.810709 -14.224695 -14.223273 -10.035882 -10.003443 -9.996016 -9.995977 -9.969332 -9.967133 -9.960388 -9.940272 -9.938593 -9.937059 -9.934254 -9.933233 -9.928553 -9.900983 -9.899777 -1.122334 -1.120899 -1.034224 -0.966214 -0.965729 -0.851878 -0.812625 -0.781662 -0.756820 -0.746746 -0.708745 -0.697855 -0.675202 -0.657606 -0.630247 -0.611093 -0.587020 -0.582726 -0.546938 -0.536436 -0.528817 -0.506055 -0.500105 -0.483173 -0.481635 -0.473880 -0.465393 -0.451890 -0.446420 -0.443403 -0.440946 -0.427171 -0.416977 -0.409277 -0.406732 -0.392918 -0.391639 -0.384738 -0.381626 -0.365720 -0.354162 -0.350585 -0.332474 -0.330143 -0.313650 -0.309212 -0.302888 -0.292079 -0.277692 -0.277584 -0.269823 -0.264536 -0.260695 -0.255229 -0.249550 -0.246640 -0.234942 -0.150037 -0.147069 -0.084907 -0.068367 -0.065494 -0.056771 0.012100 0.039563 0.054020 0.060641 0.067308 0.075537 0.080793 0.093022 0.096129 0.096361 0.112045 0.117793 0.122034 0.125865 0.132049 0.137363 0.139292 0.141822 0.145032 0.148168 0.158401 0.169844 0.171243 0.177800 0.186618 0.189947 0.199174 0.201102 0.202449 0.212195 0.221613 0.224897 0.228858 0.247063 0.255156 0.261353 0.268975 0.273687 0.276427 0.279026 0.289921 0.293903 0.299368 0.306736 0.313901 0.314367 0.324246 0.328570 0.330510 0.338154 0.344907 0.349833 0.353107 0.358140 0.359735 0.364997 0.370119 0.378684 0.384293 0.396073 0.401921 0.412873 0.419427 0.423395 0.431904 0.436381 0.444178 0.457760 0.461809 0.470079 0.491842 0.497223 0.508138 0.513202 0.519471 0.528100 0.539636 0.548949 0.556849 0.560161 0.570498 0.590435 0.592683 0.603796 0.611349 0.616854 0.628110 0.635579 0.656028 0.666821 0.673004 0.676106 0.691155 0.716693 0.727139 0.731163 0.754595 0.758974 0.766591 0.796322 0.816953 0.831031 0.861143 0.878697 0.891255 0.897262 0.908885 0.920286 0.934314 0.935449 0.953831 0.970378 0.976660 0.998254 1.021433 1.039602 1.050331 1.065278 1.068407 1.078541 1.094462 1.101111 1.114272 1.139551 1.177612 1.196303 1.205144 1.216940 1.232831 1.270967 1.316247 1.340346 1.369838 1.382047 1.415100 1.465260 1.534050 1.557151 1.702505 1.746641 1.793285 22.203010 22.296383 22.484145 22.499783 22.538028 22.548948 22.558612 22.605490 22.608279 22.620423 22.653117 22.665064 22.692277 22.723537 22.755485 31.312513 31.341411 41.436545 41.441049 41.523952 41.542689 41.549661 29.114705 29.116579 29.116682 29.116868 29.116823 22.047074 22.046793 15.956209 15.953341 15.956316 15.954039 15.952942 15.954183 15.953843 15.954030 15.955459 15.954292 15.954501 15.954877 15.958816 15.957136 15.957143 2.494841 2.494412 2.559661 2.822045 2.816268 1.638117 1.538490 1.893417 1.729271 1.574195 1.611252 1.731469 2.043258 1.952732 1.349925 1.718468 1.456368 1.629941 2.202717 1.675722 1.277084 2.397194 1.634087 2.080824 1.690554 1.742319 1.400172 2.377096 1.765475 1.838705 1.358025 1.537056 1.563945 1.192868 1.303417 1.341052 1.294930 1.119402 1.459351 1.363501 1.055728 1.503474 1.475165 1.414745 1.268472 1.390180 1.216113 1.381725 2.412930 2.477998 2.347857 2.241974 1.695820 1.390227 2.585467 2.382036 1.730252 2.468763 2.557235 1.650440 1.595845 1.625878 1.938010 2.559831 2.645995 1.939133 2.332251 2.183714 1.090994 2.326508 1.473681 0.989795 1.454270 1.370552 1.327100 1.594799 1.380164 1.707262 1.270133 2.293585 1.542047 1.976653 2.157485 1.165621 1.146388 1.030243 1.096038 2.551506 2.272737 1.227028 1.634987 1.305373 2.240384 1.644716 2.007237 1.836316 1.679046 1.269275 1.477563 1.239260 1.436480 1.590450 1.403127 1.829165 1.672560 1.670669 1.514845 1.288826 1.613640 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0.93668 0.78010 0.87466 -0.18580 -0.06553 0.22287 1.17431 0.81409 0.75074 0.53383 0.95557 0.89368 0.79048 0.10874 -0.00027 0.25050 1.17436 0.81395 0.75650 0.60281 0.96234 0.92543 0.73204 0.17079 0.15165 0.18714 1.17434 0.81400 0.76453 0.36411 0.82304 0.90418 0.86227 -0.13119 -0.22745 0.22338 1.17440 0.81400 0.75768 0.57860 0.90476 0.97399 0.72828 0.09528 0.15390 0.20079 0.51758 0.26812 0.51078 0.26242 0.51048 0.26964 0.51137 0.27792 0.51127 0.27850 0.51051 0.27105 0.51049 0.25892 0.51485 0.24124 0.51526 0.24350 0.51005 0.22301 0.51192 0.22422 0.50844 0.20412 0.49702 0.17058 0.50465 0.20121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246808 -0.192098 -0.164554 -0.204573 -0.197421 0.010132 0.020053 -0.241768 0.560876 -0.688372 -0.685061 -0.434416 -0.378995 0.323478 -0.365681 -0.379115 0.216393 0.288617 -0.271675 -0.477010 0.428781 -0.381673 0.214305 0.226801 0.219880 0.210706 0.210232 0.218436 0.230586 0.243912 0.241243 0.266943 0.263865 0.287450 0.332393 0.294140 0.00000 -3.29299626e+00 -1.30440421e+00 -7.72550234e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3700 -3.3155 -0.1964 9.0048 -143.2608 -149.5842 -122.0125 7.1839 -1.0300 -3.1060 -4.9750 -11.2984 16.2734 7.1839 -1.0300 -3.1060 -288.4702 -45.7573 -1.3622 -64.1760 34.5721 -13.0749 -3.0810 -0.6017 -1.3011 -1.0466 -11083.4465 -2496.7690 -481.5527 173.7396 307.8800 -330.7030 50.9833 312.4174 28.2023 -2384.0097 -1758.2109 -446.0157 -67.0774 89.6480 -110.9548 0 -1064.1186659 6.169E-9 2.73E-5 -3.6987704,-8.4000793,12.0988497,5.3410901,-0.765755,-2.3092159 C01 [X(C15H14N2O5)] -3.2929963 -1.3044042 -0.077255 @ 0.000009231 0.000017277 -0.000037965 0.000068954 0.000033569 0.000046740 0.000028210 -0.000028098 0.000022294 -0.000004719 0.000015563 0.000009768 -0.000079780 -0.000046517 -0.000000481 -0.000105354 -0.000024655 -0.000063091 0.000124045 0.000008903 -0.000018378 -0.000002815 0.000006874 0.000006650 0.000002194 -0.000001332 -0.000005187 0.000003265 0.000000925 -0.000003199 0.000004209 -0.000002390 -0.000006033 0.000000584 -0.000001700 0.000003070 0.000004946 0.000000132 0.000001787 -0.000024975 -0.000015712 0.000001164 0.000008366 0.000002276 0.000005968 -0.000001914 -0.000002826 0.000005240 0.000029612 0.000055054 0.000037828 -0.000044634 -0.000007526 -0.000008257 0.000031943 -0.000042157 -0.000011512 0.000048860 -0.000056112 -0.000000964 -0.000057547 0.000078000 0.000011395 -0.000029208 -0.000010549 -0.000005727 0.000000229 0.000000456 0.000001089 0.000000879 -0.000000525 -0.000000629 -0.000001974 -0.000000275 0.000000159 0.000000086 0.000000573 0.000002146 -0.000000220 -0.000001556 0.000002400 -0.000000677 -0.000001770 0.000000359 -0.000000209 0.000000596 0.000000241 -0.000000119 0.000000243 -0.000000317 -0.000000049 0.000002178 0.000001152 -0.000002248 -0.000000036 -0.000001589 0.000002007 0.000000010 -0.000000478 -0.000007678 0.000007360 0.000003000 -0.000006772 0.000013567 0.000000630 0.000003270 0.000000181 0.000000725 288.1708999999998 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243312 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26608.inp" -scrdir="/scratch/" chk=000243312-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 000243312 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000067 0.071429 0.023831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.102870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.3057664046 248 584 248 79 79 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061230 0.000000 2.706488 2.283693 0.000000 6.393370 6.323072 7.096574 0.000000 6.380918 4.894464 6.190278 2.284495 0.000000 2.876302 1.293342 1.285993 6.086246 5.048198 0.000000 5.681042 5.088904 6.015822 1.292584 1.290839 4.945944 0.000000 5.790670 9.731136 8.251699 10.327455 11.287147 8.632273 10.217252 0.000000 4.261034 8.218847 6.754460 9.072721 9.881331 7.108061 8.858127 1.530306 0.000000 6.557629 10.473618 9.178100 10.154547 11.393811 9.394737 10.236674 1.552270 2.550758 0.000000 6.500209 10.207129 8.800595 11.345236 12.169450 9.205227 11.160762 1.552530 2.547934 2.555937 0.000000 3.721873 7.738639 6.006275 8.930488 9.589113 6.535547 8.620905 2.563351 1.418112 3.639986 3.624204 0.000000 3.749695 7.453986 6.321752 8.252961 9.019549 6.457782 8.018663 2.570957 1.421366 3.159066 3.156505 2.435882 0.000000 1.438696 5.452310 4.048521 7.061553 7.426083 4.303489 6.561644 4.356050 2.825764 5.141056 5.130355 2.422860 2.425852 0.000000 2.429385 6.409521 4.639400 7.981552 8.418137 5.177230 7.534953 3.871659 2.470605 4.830954 4.812725 1.413639 2.827677 1.405064 0.000000 2.474321 6.062127 5.047424 7.210297 7.759608 5.080572 6.833548 3.872850 2.468564 4.472583 4.463411 2.824394 1.410098 1.410456 2.460345 0.000000 1.382330 3.631888 2.937415 5.029693 5.039010 2.550869 4.299920 6.665227 5.156352 7.181721 7.483166 4.726869 4.485723 2.448333 3.486526 3.151230 0.000000 2.415233 2.367140 2.384135 4.791820 4.175029 1.483995 3.770572 8.037715 6.517964 8.591743 8.770165 6.046504 5.796905 3.738609 4.734643 4.411198 1.430456 0.000000 2.467521 4.782874 4.322109 4.173092 4.804437 3.831401 3.778567 6.516146 5.113113 6.728792 7.499858 4.854517 4.416567 2.898580 3.849837 3.276857 1.422315 2.451004 0.000000 3.709826 2.776493 3.563992 3.641372 2.770532 2.460956 2.486711 9.067036 7.579335 9.445496 9.863160 7.183268 6.782665 4.908827 5.920453 5.425552 2.469186 1.405317 2.834132 0.000000 4.202993 4.164298 4.746241 2.372374 2.375922 3.755647 1.478165 8.923887 7.515510 9.075432 9.841454 7.231402 6.705601 5.113834 6.104969 5.468440 2.821763 2.419822 2.429093 1.405784 0.000000 3.736829 5.004425 5.064715 2.772802 3.653207 4.305197 2.497186 7.743366 6.404176 7.782675 8.750939 6.200371 5.647573 4.295736 5.225625 4.551667 2.455323 2.822424 1.400929 2.460610 1.414303 0.000000 6.204911 10.206735 8.544332 10.891213 11.836225 9.048522 10.770745 1.108506 2.142697 2.162717 2.162820 2.593503 3.452811 4.804467 4.006036 4.611249 7.138826 8.508038 7.031995 9.575598 9.460602 8.281278 0.000000 6.430184 10.381409 9.069998 9.600220 10.952597 9.259032 9.757983 2.209109 2.799177 1.104825 3.525938 3.587616 3.457937 5.065928 4.680134 4.577554 6.924307 8.352062 6.327251 9.124211 8.650531 7.305485 2.521297 0.000000 7.628466 11.553603 10.220712 11.181586 12.474787 10.473627 11.305382 2.196680 3.507278 1.105403 2.788099 4.528378 4.187307 6.201825 5.806340 5.538211 8.282278 9.692511 7.825361 10.550279 10.164998 8.858921 2.497470 1.790968 0.000000 6.507870 10.247395 9.166206 9.757998 11.023643 9.250139 9.869797 2.207604 2.848064 1.106033 2.829929 4.129748 2.927712 5.145603 5.137218 4.218181 7.023712 8.396361 6.511056 9.175096 8.760990 7.485876 3.096460 1.787618 1.784826 0.000000 6.446968 9.963435 8.772498 11.035903 11.852658 9.049313 10.859726 2.207376 2.844723 2.829698 1.105988 4.114619 2.924058 5.133701 5.118661 4.207291 7.342501 8.585033 7.333318 9.619953 9.580753 8.523662 3.096239 3.851986 3.160784 2.654441 0.000000 7.579088 11.311906 9.882031 12.276540 13.189360 10.303505 12.151203 2.197185 3.505417 2.788882 1.105431 4.515655 4.185706 6.193037 5.791125 5.531037 8.545923 9.851620 8.499701 10.927093 10.856673 9.723348 2.497593 3.802196 2.564122 3.161644 1.785588 0.000000 6.327352 9.913402 8.401527 11.664124 12.299379 8.924396 11.362502 2.208663 2.793120 3.525402 1.104622 3.558657 3.451942 5.045306 4.646118 4.560081 7.450006 8.662444 7.670230 9.851441 9.982979 8.989371 2.521327 4.385842 3.801561 3.851481 1.786673 1.791462 0.000000 4.595827 8.549210 6.664272 9.740276 10.419740 7.314928 9.452935 2.761300 2.176574 3.870895 3.848698 1.096189 3.431510 3.414843 2.170027 3.920549 5.607376 6.889318 5.731971 8.029801 8.080084 7.046031 2.325250 3.754926 4.574556 4.596517 4.576538 4.555599 3.714649 0.000000 4.631163 8.078643 7.159430 8.606849 9.465469 7.184295 8.451874 2.781372 2.184749 3.035803 3.031831 3.434056 1.095871 3.415355 3.923419 2.162629 5.237847 6.490124 5.058651 7.377570 7.222797 6.159514 3.836664 3.541004 3.962949 2.461316 2.455539 3.960398 3.533325 4.344523 0.000000 2.630076 6.279990 4.294224 8.136576 8.419515 5.007118 7.616420 4.757990 3.468342 5.741996 5.712273 2.195915 3.921157 2.166553 1.093795 3.443173 3.638995 4.710328 4.152011 5.907993 6.200544 5.454872 4.700089 5.500007 6.669567 6.141151 6.111560 6.643822 5.445130 2.523114 5.016740 0.000000 2.712300 5.648042 5.048219 6.760255 7.229958 4.838679 6.355442 4.755354 3.463384 5.201489 5.181768 3.919176 2.185739 2.179377 3.447951 1.095052 3.064837 4.131100 3.181347 5.012309 5.057956 4.271271 5.589335 5.343830 6.250257 4.745698 4.722496 6.234117 5.308736 5.015248 2.501495 4.338484 0.000000 2.717674 5.742605 5.023355 4.833242 5.775039 4.718290 4.661164 5.600788 4.279729 5.708433 6.681116 4.123706 3.678317 2.569549 3.357631 2.788255 2.173989 3.440525 1.092948 3.927057 3.423903 2.166604 6.115417 5.257388 6.795413 5.525596 6.560403 7.633445 6.949509 4.991043 4.325143 3.832104 2.929515 0.000000 4.586171 2.480550 3.839357 3.990053 2.451093 2.654188 2.708315 10.090624 8.591013 10.508161 10.832998 8.169747 7.776340 5.869543 6.869936 6.395512 3.459735 2.173099 3.927041 1.093018 2.178436 3.451850 10.597108 10.207825 11.613501 10.223502 10.569004 11.909272 10.772764 9.002129 8.352308 6.789363 5.927296 5.019946 0.000000 4.641935 6.065771 6.139335 2.428033 3.975960 5.397062 2.694775 7.935567 6.719809 7.762785 9.019085 6.619958 5.992649 4.971217 5.810127 5.078533 3.453914 3.914969 2.180556 3.439751 2.169557 1.092984 8.480943 7.196389 8.796865 7.433234 8.782814 9.926661 9.377350 7.427396 6.406684 6.098804 4.823038 2.519746 4.340099 0.000000 C15H14N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:10,11,12,13,22,15,16,19,20,8,9,21,14,18,17,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36OO1O1O1O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s9;s9;s1;s12s14;s13s14;s1;s6s17;s17;s18;s7s20;s19s21;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5060537 0.1214690 0.1028548 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= 12880 NPrTT= 66934 LenC2= 10457 LenP2D= 33226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.76D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.47699303354 -1063.67244341786 -0.195450384322 -1064.00544638891 -0.333002971049 -1060.38252188752 3.622924501389 -1063.89014524216 -3.507623354632 -1064.01486587802 -0.124720635868 -1063.98893790597 0.025927972056 -1064.09361349413 -0.104675588161 -1064.11639204695 -0.022778552823 -1064.11721277146 -0.000820724510 -1064.11853439434 -0.001321622878 -1064.11860626933 -0.000071874987 -1064.11861615318 -0.000009883855 -1064.11867569205 -0.000059538871 -1064.11867536092 0.000000331127 -1064.11867554501 -0.000000184091 -1064.11867571472 -0.000000169705 -1064.11867605722 -0.000000342497 -1064.11867606337 -0.000000006157 -1064.11867606487 -0.000000001495 -1064.11867606500 -0.000000000131 -1064.11867606506 -0.000000000064 -1064.11867607 22 1.059284865050e+03 -5.818856941560e+03 2.028147634041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408939. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 8.69D+02 1.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.12D+03 1.15D+01. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.71D+00 1.44D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D-03 4.45D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.29D-07 4.83D-05. 22 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.27D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 8.24D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.078 6.804 201.623 16.535 5.279 128.599 598.061 8.504 456.186 86.462 23.078 272.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.800S 2018-01-21T03:07:18.000+01:00 -18.84864 -18.81290 -18.81126 -18.81114 -18.81071 -14.22469 -14.22328 -10.03588 -10.00344 -9.99602 -9.99598 -9.96933 -9.96713 -9.96039 -9.94027 -9.93860 -9.93706 -9.93426 -9.93323 -9.92855 -9.90098 -9.89977 -1.12234 -1.12090 -1.03423 -0.96622 -0.96573 -0.85188 -0.81262 -0.78166 -0.75682 -0.74675 -0.70875 -0.69786 -0.67520 -0.65761 -0.63024 -0.61110 -0.58702 -0.58273 -0.54694 -0.53644 -0.52881 -0.50606 -0.50011 -0.48317 -0.48164 -0.47388 -0.46539 -0.45189 -0.44642 -0.44340 -0.44095 -0.42717 -0.41698 -0.40928 -0.40674 -0.39292 -0.39164 -0.38474 -0.38163 -0.36572 -0.35415 -0.35059 -0.33248 -0.33015 -0.31365 -0.30921 -0.30289 -0.29208 -0.27769 -0.27758 -0.26983 -0.26454 -0.26070 -0.25523 -0.24956 -0.24664 -0.23495 -0.15004 -0.14707 -0.08491 -0.06837 -0.06550 -0.05677 0.01210 0.03956 0.05402 0.06064 0.06731 0.07554 0.08079 0.09302 0.09613 0.09636 0.11204 0.11778 0.12203 0.12587 0.13205 0.13736 0.13930 0.14182 0.14503 0.14817 0.15840 0.16984 0.17125 0.17780 0.18661 0.18994 0.19918 0.20109 0.20246 0.21218 0.22160 0.22490 0.22885 0.24707 0.25516 0.26134 0.26898 0.27369 0.27643 0.27902 0.28992 0.29391 0.29939 0.30674 0.31390 0.31437 0.32425 0.32858 0.33051 0.33819 0.34492 0.34983 0.35311 0.35815 0.35975 0.36501 0.37014 0.37869 0.38430 0.39609 0.40191 0.41286 0.41943 0.42339 0.43192 0.43639 0.44417 0.45775 0.46179 0.47008 0.49185 0.49722 0.50814 0.51323 0.51946 0.52809 0.53963 0.54896 0.55685 0.56016 0.57051 0.59043 0.59270 0.60381 0.61135 0.61685 0.62811 0.63562 0.65603 0.66681 0.67301 0.67609 0.69115 0.71668 0.72713 0.73116 0.75461 0.75895 0.76659 0.79634 0.81696 0.83104 0.86115 0.87868 0.89124 0.89726 0.90887 0.92027 0.93432 0.93546 0.95384 0.97037 0.97666 0.99825 1.02146 1.03961 1.05033 1.06531 1.06840 1.07858 1.09447 1.10112 1.11427 1.13955 1.17761 1.19631 1.20515 1.21695 1.23280 1.27097 1.31624 1.34034 1.36982 1.38206 1.41512 1.46525 1.53408 1.55713 1.70250 1.74664 1.79330 22.20301 22.29638 22.48414 22.49978 22.53803 22.54895 22.55861 22.60549 22.60828 22.62042 22.65312 22.66506 22.69228 22.72354 22.75548 31.31251 31.34141 41.43654 41.44105 41.52395 41.54268 41.54966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246848 -0.192101 -0.164572 -0.204563 -0.197412 0.010127 0.020032 -0.241792 0.560460 -0.688236 -0.684951 -0.434329 -0.378747 0.323533 -0.365681 -0.379212 0.216396 0.288640 -0.271682 -0.477034 0.428772 -0.381584 0.214305 0.226769 0.219861 0.210653 0.210209 0.218411 0.230567 0.243900 0.241250 0.266981 0.263913 0.287476 0.332362 0.294129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.246848 -0.192101 -0.164572 -0.204563 -0.197412 0.010127 0.020032 -0.027487 0.560460 -0.030953 -0.025765 -0.190429 -0.137496 0.323533 -0.098700 -0.115300 0.216396 0.288640 0.015794 -0.144672 0.428772 -0.087454 0.00000 3.36532064e+00 -1.06241193e+00 3.09685893e-01 3.21077971e+02 6.80428527e+00 2.01622504e+02 1.65351644e+01 5.27946513e+00 1.28599474e+02 -4.6721 -1.6880 -0.0007 -0.0006 -0.0004 6.5344 16.3285 25.1219 30.6837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1387 24.9329 30.6499 41.7220 49.3771 57.8294 92.6231 100.4532 136.9633 152.0329 168.5166 190.7712 205.3870 223.8225 247.3251 279.0098 293.2127 316.9448 332.3963 349.9163 387.0513 410.8176 418.0305 423.8226 469.0888 493.3337 515.5917 530.1755 548.2426 596.4826 624.3645 635.4600 652.7078 662.4179 697.7737 711.1135 739.1339 747.0929 754.5969 761.8098 830.2468 836.7756 846.4224 851.6922 888.5857 890.1184 919.1815 953.6977 954.8854 957.0390 972.2251 991.2954 1006.2301 1050.5639 1054.7838 1105.0494 1112.3619 1113.4248 1144.4001 1147.7033 1154.9528 1186.6089 1203.0007 1217.6166 1220.2936 1244.0168 1257.1032 1287.9921 1306.9573 1322.7319 1358.5198 1374.0407 1379.5765 1385.3784 1398.1320 1400.2306 1411.3106 1430.8771 1464.9983 1467.0322 1467.3579 1479.6097 1480.9770 1493.6819 1583.7472 1593.9507 1603.1092 1614.8072 2976.6161 2978.9756 2984.3704 3069.7528 3077.0267 3080.2739 3084.2659 3133.9373 3135.1769 3157.8333 3170.9480 3172.2141 3188.4815 3190.1359 3.4912 4.9558 5.3485 12.3034 3.8660 14.5619 6.2065 4.6970 9.4364 5.7156 5.9092 2.5941 1.2443 3.2288 1.1925 5.3025 5.1492 5.3519 6.5246 7.8948 5.0231 2.9143 4.9104 4.0997 3.7180 5.3632 5.2627 3.4310 3.2386 4.8330 6.1997 7.4173 7.1518 6.2060 5.0223 6.6118 3.9773 4.6658 9.1127 6.1360 1.8673 2.4238 1.5163 1.5959 7.7366 2.5594 1.1781 1.4655 1.4842 1.3386 1.3664 1.3369 3.0208 1.6238 2.1240 1.4439 2.5602 4.3106 1.7519 1.6907 1.7644 1.2987 10.0165 6.7850 2.1245 3.1714 1.7811 1.4884 1.3262 1.7898 6.6501 11.5404 1.1925 4.1084 1.5259 3.7234 2.5516 6.6464 2.7709 1.0446 1.0529 1.0556 1.3772 1.6271 8.9034 7.3072 6.7255 6.8444 1.0350 1.0359 1.0841 1.0999 1.0990 1.1007 1.1000 1.0889 1.0887 1.0965 1.0889 1.0959 1.0935 1.0957 0.0005 0.0018 0.0030 0.0126 0.0056 0.0287 0.0314 0.0279 0.1043 0.0778 0.0989 0.0556 0.0309 0.0953 0.0430 0.2432 0.2608 0.3168 0.4247 0.5695 0.4434 0.2898 0.5056 0.4339 0.4820 0.7690 0.8243 0.5682 0.5735 1.0131 1.4240 1.7647 1.7951 1.6045 1.4407 1.9699 1.2802 1.5344 3.0572 2.0981 0.7584 0.9999 0.6401 0.6821 3.5991 1.1948 0.5865 0.7854 0.7973 0.7224 0.7610 0.7740 1.8021 1.0559 1.3923 1.0388 1.8665 3.1486 1.3518 1.3121 1.3867 1.0774 8.5408 5.9268 1.8639 2.8917 1.6584 1.4548 1.3347 1.8450 7.2312 12.8372 1.3372 4.6458 1.7574 4.3012 2.9944 8.0175 3.5039 1.3246 1.3358 1.3616 1.7796 2.1389 13.1577 10.9383 10.1836 10.5154 5.4033 5.4161 5.6888 6.1070 6.1310 6.1531 6.1653 6.3010 6.3050 6.4424 6.4510 6.4972 6.5498 6.5698 0.0788 0.7581 0.1798 0.4887 0.1148 0.1060 2.7228 1.4267 2.6299 1.4433 1.8377 0.4360 0.0742 0.0236 0.2532 0.7068 0.9805 0.4646 0.3949 0.1685 2.6894 0.1767 0.2892 0.1578 1.4053 4.9512 3.8158 13.0370 14.1662 7.6948 3.7972 6.6697 9.7603 10.6936 17.8723 12.5363 3.5674 3.6008 14.6166 9.6352 15.1639 12.4624 42.5161 32.3800 42.0124 1.7830 3.1776 25.7445 0.2143 0.6651 0.2717 0.8264 43.1157 63.9954 21.5103 16.4459 1.5250 8.2807 4.4592 136.9037 0.9641 76.7905 339.0236 355.6596 11.3549 337.4088 11.8375 9.1140 0.5919 4.2670 91.3251 72.4660 15.4266 1.5720 24.1150 36.7909 5.5183 18.4978 212.4496 1.4102 7.2293 19.1533 9.9956 103.0921 31.8409 1.9441 157.8001 73.7235 28.5199 29.6668 17.9860 2.4794 94.6867 23.9608 44.6351 9.0833 21.9521 4.5117 0.6255 1.1676 12.0094 9.3827 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.09 -0.05 -0.01 0.00 0.00 0.02 -0.07 0.03 0.00 0.08 0.01 -0.01 0.09 -0.02 0.01 -0.03 0.02 0.00 0.07 -0.02 -0.06 0.06 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