Gaussian 09 GINC-KIMIK2024 CBGUSER 000056183 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10985.inp" -scrdir="/scratch/" chk=000056183.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056183 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 9 11 14 19 10 14 18 7 8 10 12 14 22 9 13 16 11 23 24 25 26 27 15 28 17 18 17 29 30 20 21 31 32 33 34 35 36 37 38 1.3678 1.4107 1.3626 1.4314 1.2308 1.2269 1.247 1.4575 1.4241 1.3928 1.5207 1.5214 1.0961 1.3997 1.4027 1.3977 1.5155 1.0973 1.0956 1.0977 1.0908 1.0962 1.3978 1.0762 1.3919 1.4546 1.3919 1.0868 1.0866 1.5247 1.5138 1.0957 1.0956 1.0933 1.0932 1.0949 1.0935 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 14 7 7 8 6 6 6 12 12 14 6 6 9 1 1 8 3 3 6 1 1 1 10 10 23 7 7 7 25 25 26 8 8 15 2 2 4 13 13 17 9 9 17 15 15 16 5 5 15 2 2 2 21 21 31 18 18 18 33 33 34 19 19 19 36 36 37 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 19 8 10 10 12 14 22 14 22 22 9 13 13 8 16 16 6 11 11 10 23 24 23 24 24 25 26 27 26 27 27 15 28 28 4 7 7 17 18 18 17 29 29 16 30 30 15 20 20 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.7514 115.7753 119.9175 120.0056 120.0646 110.3359 111.8591 109.2767 110.3628 108.7007 106.1705 119.0654 122.4735 118.4235 122.6269 116.3286 120.9631 125.4347 120.4903 113.9166 116.5053 109.3788 107.1045 108.3833 107.7633 107.3406 108.9456 116.6182 111.1886 104.8248 106.6299 108.0236 120.6327 122.0384 117.2726 125.1118 112.2649 122.6219 120.2269 119.9123 119.859 119.9689 120.4351 119.5957 119.7724 121.5044 118.7225 121.4438 118.2937 120.2625 109.0054 109.409 109.471 109.7321 109.7669 109.4416 110.3348 110.3712 108.9839 111.3966 107.8399 107.8163 110.9724 110.5992 110.5582 108.8745 108.8696 106.8533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 9 9 9 19 19 14 14 14 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 22 22 22 6 6 12 12 22 22 6 6 13 13 6 6 9 9 1 1 8 8 3 3 3 6 6 6 8 8 28 28 13 13 18 18 13 13 17 17 9 9 29 29 5 5 5 15 15 15 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 11 11 11 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 16 10 23 24 4 7 21 31 32 12 14 22 12 14 22 9 13 9 13 3 11 3 11 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 1 16 1 16 15 28 15 28 17 29 17 29 1 23 24 1 23 24 17 18 17 18 16 30 16 30 5 20 5 20 15 30 15 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -27.288 155.9675 45.6526 -77.645 166.3269 0.0094 -179.5799 179.9957 -60.007 59.9186 60.1344 -63.1313 179.5979 -118.5884 118.1458 0.875 -170.3733 7.3614 8.3489 -173.9164 3.903 -171.515 -174.818 9.764 160.7969 -80.8685 43.5655 -75.0711 43.2636 167.6975 40.9851 159.3198 -76.2463 -26.6084 153.7904 -149.8589 30.5399 92.5144 -87.0868 0.3183 176.9154 -177.5087 -0.9116 -177.8024 5.001 -0.0538 -177.2504 178.1211 -2.0568 1.3185 -178.8594 146.6744 -89.5146 26.3513 -37.6575 86.1535 -157.9806 0.6169 -179.8766 177.9433 -2.5502 -0.2168 179.4797 -179.7237 -0.0271 -179.5296 0.4945 -0.0212 -179.9971 -0.7392 179.5558 179.4372 -0.2677 -117.969 118.4827 0.2605 62.0076 -61.5407 -179.7629 179.9265 -59.1308 59.0175 60.1289 -178.9283 -60.78 -60.1793 60.7635 178.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 66195 LenC2= 11706 LenP2D= 37781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.55D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00211 0.00440 0.00582 0.00803 0.01173 0.01282 0.01360 0.01396 0.01760 0.01913 0.02005 0.02076 0.02086 0.02120 0.02156 0.02167 0.02193 0.02204 0.03008 0.03273 0.03477 0.04133 0.04533 0.05406 0.05459 0.05495 0.05535 0.05653 0.05721 0.05831 0.05844 0.06858 0.07104 0.07279 0.07488 0.11150 0.11932 0.12521 0.13562 0.15161 0.15929 0.15986 0.15997 0.15999 0.16000 0.16027 0.16055 0.16108 0.16158 0.16279 0.16414 0.19191 0.20471 0.21519 0.21895 0.22484 0.23325 0.23608 0.24147 0.24420 0.24734 0.24933 0.25011 0.25027 0.25074 0.25326 0.25777 0.29290 0.29856 0.29920 0.30879 0.31281 0.33001 0.33864 0.33949 0.34098 0.34123 0.34168 0.34176 0.34210 0.34242 0.34248 0.34306 0.34392 0.34470 0.34554 0.34926 0.35183 0.35206 0.36568 0.36727 0.37103 0.37916 0.40779 0.41263 0.41823 0.44396 0.44580 0.46163 0.46891 0.47587 0.49707 0.51666 0.52882 0.84096 0.88218 0.92496 RFO step: Lambda=-1.68233821D-08. 1 2 0.00118059 0.00000088 0.00000060 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.65162 2.79059 2.61891 2.83563 2.38999 2.36848 2.39505 2.80951 2.70853 2.64491 2.90806 2.91219 2.09831 2.69539 2.66901 2.66306 2.88488 2.09704 2.07601 2.08310 2.08200 2.08423 2.68150 2.06412 2.68550 2.83850 2.65311 2.06698 2.06751 2.88353 2.87981 2.08841 2.08774 2.09015 2.09056 2.07913 2.08839 2.08453 2.08477 1.98673 2.03170 2.12992 2.03789 2.11505 1.98378 1.95445 1.80381 1.97022 1.89542 1.84149 2.07104 2.14735 2.06389 2.11058 2.05622 2.11555 2.14926 2.11150 2.02157 1.98762 1.90814 1.85302 1.90317 1.90017 1.91029 1.91028 1.96675 1.90960 1.88134 1.90036 1.89434 2.11220 2.09457 2.07630 2.16250 1.93655 2.18317 2.08557 2.12786 2.06974 2.09127 2.06380 2.12811 2.09752 2.06449 2.12113 2.10155 2.10284 2.07879 1.86241 1.88667 1.88356 1.96837 1.96932 1.88998 1.94605 1.94158 1.90079 1.86925 1.90344 1.90191 1.91386 1.93600 1.93710 1.89109 1.89030 1.89427 -0.50917 2.67582 0.80177 -1.33171 2.89236 0.00762 -3.08890 -3.13632 -1.01469 1.02583 1.13660 -1.12188 -3.09566 -2.03194 1.99276 0.01898 -2.90018 0.19503 0.26954 -2.91843 0.03126 -3.06628 -3.13704 0.04861 3.13905 -1.05103 1.05805 -0.89364 1.19946 -2.97464 1.14200 -3.04808 -0.93900 -0.73092 2.45639 -2.99645 0.19085 1.21935 -1.87652 -0.02834 3.06838 -3.12579 -0.02907 -3.07922 0.04611 0.01618 3.14150 3.11787 -0.02858 0.01980 -3.12665 2.60435 -1.54262 0.54061 -0.58027 1.55594 -2.64401 0.00561 -3.14004 -3.11988 0.01765 -0.01539 3.13562 3.13013 -0.00204 3.13197 -0.01120 -0.01365 3.12637 0.00282 3.13468 -3.13373 -0.00187 -2.11364 2.08412 -0.01241 1.02953 -1.05590 3.13075 -3.13278 -1.04471 1.06263 1.08142 -3.11370 -1.00635 -1.06707 1.02100 3.12834 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00016 -0.00003 0.00001 -0.00003 0.00002 0.00006 0.00002 -0.00014 -0.00010 -0.00014 2.65157 2.79066 2.61890 2.83573 2.38999 2.36845 2.39505 2.80950 2.70859 2.64484 2.90799 2.91231 2.09829 2.69536 2.66899 2.66310 2.88490 2.09703 2.07603 2.08314 2.08200 2.08423 2.68150 2.06414 2.68552 2.83849 2.65311 2.06699 2.06751 2.88358 2.87981 2.08840 2.08773 2.09015 2.09055 2.07915 2.08838 2.08455 2.08479 1.98679 2.03167 2.12994 2.03788 2.11504 1.98380 1.95448 1.80384 1.97021 1.89541 1.84143 2.07103 2.14729 2.06397 2.11066 2.05621 2.11548 2.14927 2.11138 2.02169 1.98772 1.90810 1.85301 1.90323 1.90011 1.91023 1.91028 1.96677 1.90963 1.88133 1.90030 1.89435 2.11218 2.09458 2.07631 2.16256 1.93652 2.18315 2.08555 2.12787 2.06975 2.09129 2.06381 2.12807 2.09753 2.06454 2.12108 2.10157 2.10284 2.07877 1.86234 1.88666 1.88350 1.96840 1.96934 1.89008 1.94600 1.94165 1.90073 1.86933 1.90341 1.90190 1.91385 1.93603 1.93708 1.89112 1.89032 1.89424 -0.50902 2.67595 0.80128 -1.33232 2.89184 0.00770 -3.08875 -3.13529 -1.01369 1.02691 1.13672 -1.12178 -3.09553 -2.03215 1.99253 0.01878 -2.90042 0.19486 0.26965 -2.91825 0.03119 -3.06638 -3.13744 0.04818 3.13959 -1.05049 1.05865 -0.89306 1.20005 -2.97400 1.14251 -3.04757 -0.93843 -0.73005 2.45733 -2.99562 0.19176 1.22025 -1.87557 -0.02829 3.06845 -3.12580 -0.02906 -3.07926 0.04608 0.01619 3.14154 3.11785 -0.02858 0.01975 -3.12667 2.60493 -1.54197 0.54118 -0.57965 1.55663 -2.64340 0.00560 -3.14005 -3.11991 0.01763 -0.01541 3.13562 3.13010 -0.00204 3.13225 -0.01090 -0.01337 3.12667 0.00288 3.13471 -3.13370 -0.00186 -2.11336 2.08428 -0.01224 1.02979 -1.05576 3.13091 -3.13281 -1.04470 1.06260 1.08144 -3.11364 -1.00634 -1.06721 1.02090 3.12820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007382 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.729216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 9 11 14 19 10 14 18 7 8 10 12 14 22 9 13 16 11 23 24 25 26 27 15 28 17 18 17 29 30 20 21 31 32 33 34 35 36 37 38 1.4032 1.4767 1.3859 1.5006 1.2647 1.2533 1.2674 1.4867 1.4333 1.3996 1.5389 1.5411 1.1104 1.4263 1.4124 1.4092 1.5266 1.1097 1.0986 1.1023 1.1017 1.1029 1.419 1.0923 1.4211 1.5021 1.404 1.0938 1.0941 1.5259 1.5239 1.1051 1.1048 1.1061 1.1063 1.1002 1.1051 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 14 7 7 8 6 6 6 12 12 14 6 6 9 1 1 8 3 3 6 1 1 1 10 10 23 7 7 7 25 25 26 8 8 15 2 2 4 13 13 17 9 9 17 15 15 16 5 5 15 2 2 2 21 21 31 18 18 18 33 33 34 19 19 19 36 36 37 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 19 8 10 10 12 14 22 14 22 22 9 13 13 8 16 16 6 11 11 10 23 24 23 24 24 25 26 27 26 27 27 15 28 28 4 7 7 17 18 18 17 29 29 16 30 30 15 20 20 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.8313 116.408 122.0354 116.7627 121.1836 113.6625 111.9816 103.3508 112.8855 108.5994 105.5094 118.6619 123.0341 118.2525 120.9274 117.813 121.2118 123.1435 120.9799 115.8277 113.8824 109.3283 106.1703 109.0437 108.8719 109.4516 109.4511 112.6863 109.4119 107.7931 108.8826 108.5374 121.0202 120.01 118.9634 123.9022 110.9564 125.0863 119.4946 121.9177 118.5873 119.8209 118.2469 121.9316 120.1791 118.2866 121.5321 120.41 120.4841 119.1058 106.7082 108.0984 107.9202 112.7795 112.8336 108.2879 111.5002 111.2444 108.9071 107.1 109.0591 108.9715 109.6558 110.9248 110.9878 108.3517 108.3065 108.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 9 9 9 19 19 14 14 14 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 22 22 22 6 6 12 12 22 22 6 6 13 13 6 6 9 9 1 1 8 8 3 3 3 6 6 6 8 8 28 28 13 13 18 18 13 13 17 17 9 9 29 29 5 5 5 15 15 15 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 11 11 11 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 16 10 23 24 4 7 21 31 32 12 14 22 12 14 22 9 13 9 13 3 11 3 11 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 1 16 1 16 15 28 15 28 17 29 17 29 1 23 24 1 23 24 17 18 17 18 16 30 16 30 5 20 5 20 15 30 15 30 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -29.1731 153.3131 45.9383 -76.3011 165.7203 0.4366 -176.981 -179.6979 -58.1376 58.7759 65.1223 -64.2792 -177.3684 -116.4218 114.1767 1.0874 -166.1681 11.1746 15.4435 -167.2138 1.791 -175.6847 -179.739 2.7852 179.8545 -60.2194 60.622 -51.2021 68.7241 -170.4346 65.432 -174.6419 -53.8006 -41.8788 140.7405 -171.6842 10.9351 69.8639 -107.5168 -1.6236 175.8053 -179.0946 -1.6658 -176.426 2.6419 0.927 179.9949 178.6411 -1.6373 1.1347 -179.1437 149.2184 -88.3857 30.9744 -33.2469 89.1491 -151.4908 0.3217 -179.911 -178.7558 1.0115 -0.8816 179.6581 179.3433 -0.117 179.4484 -0.6416 -0.7823 179.1277 0.1616 179.604 -179.5494 -0.107 -121.1026 119.4113 -0.7113 58.9875 -60.4986 179.3788 -179.4949 -59.8576 60.8843 61.961 -178.4017 -57.6598 -61.1383 58.499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 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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 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13225 0.85938 0.94449 0.89141 0.99118 1.16286 1.31471 0.12345 0.33511 0.44177 1.13231 0.85931 0.94759 0.88280 1.24577 1.18236 1.02825 0.43975 0.35403 0.15057 1.13248 0.85921 0.97375 0.84587 1.07344 1.22492 1.09809 0.22556 0.40699 0.37409 1.13248 0.85916 0.97493 0.84601 1.02139 1.11461 1.26055 0.35448 0.24580 0.39119 1.13250 0.85918 0.97430 0.85896 1.10121 1.28385 0.99477 0.23850 0.42103 0.35464 1.15914 0.83099 0.81776 0.72840 0.97053 1.01015 1.12464 0.05204 0.18975 0.34102 1.17424 0.81401 0.73327 0.59227 0.98337 0.78664 0.87519 0.19122 0.03209 0.05263 1.17423 0.81394 0.75943 0.25373 0.84474 0.92902 0.85633 -0.06210 -0.12611 0.14877 1.17431 0.81382 0.77258 0.28689 0.87633 0.86119 0.85191 -0.04562 0.10194 0.17296 1.17444 0.81411 0.79165 0.21705 0.86075 0.85316 0.81076 0.07913 0.11850 0.12344 1.17425 0.81406 0.74548 0.64665 0.78504 0.91714 0.95721 0.07979 0.16949 0.16881 1.17417 0.81431 0.72500 0.69219 0.92691 0.94686 0.86623 0.18073 0.23791 0.13933 1.17425 0.81372 0.74970 0.55820 0.92182 0.92945 0.80918 0.06758 0.16550 0.24449 1.17454 0.81379 0.80413 0.23220 0.75124 0.90407 0.82098 0.16501 0.07404 0.05831 1.17426 0.81378 0.75337 0.43803 0.91948 0.91409 0.82364 -0.21321 -0.11873 0.16259 1.17430 0.81402 0.74931 0.55915 0.91059 0.93698 0.80169 -0.01063 0.17893 0.22871 1.17434 0.81396 0.75364 0.55774 0.96084 0.90280 0.76769 0.17587 0.10814 0.19295 1.17458 0.81375 0.79259 0.32792 0.87968 0.89825 0.70868 0.07163 0.09482 0.16264 1.17432 0.81423 0.74964 0.57817 0.96510 0.80568 0.85162 0.17775 0.08196 0.02973 1.17417 0.81420 0.72745 0.71265 0.95316 0.88150 0.91797 0.26242 0.16732 0.18932 1.17418 0.81434 0.72663 0.67527 0.94027 0.93213 0.86746 0.22407 0.21193 0.11736 0.50561 0.19176 0.51400 0.24555 0.51136 0.22299 0.51062 0.23833 0.51602 0.24205 0.51058 0.24475 0.52552 0.19386 0.51377 0.22038 0.51274 0.19728 0.51779 0.26151 0.51710 0.24969 0.51067 0.25618 0.51048 0.25231 0.50802 0.22229 0.51116 0.26755 0.51224 0.25580 0.51213 0.25538 -1.7313 -1.0393 -1.6840 2.6293 -152.2612 -120.7125 -114.6213 1.0540 5.3084 3.7520 -23.0629 8.4858 14.5771 1.0540 5.3084 3.7520 -66.9441 37.5539 2.4117 8.8754 -7.8900 -6.1929 -8.6220 -2.0419 -40.9717 -4.8420 -4394.5506 -2716.8757 -1204.7141 69.1917 59.4700 23.9259 84.7812 -16.1016 15.8265 -911.3439 -759.3767 -619.2410 -62.6784 13.6764 11.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.091083 0.000000 3.635655 3.729777 0.000000 6.316099 2.330061 4.987782 0.000000 6.428052 6.690825 8.483579 6.361703 0.000000 2.835698 2.764691 2.343951 3.617074 6.169783 0.000000 4.303111 2.413136 2.773846 2.483190 6.598222 1.486730 0.000000 2.461830 3.358311 3.639937 4.060295 4.870225 1.433291 2.554476 0.000000 1.403179 4.529163 4.119359 5.478376 5.062926 2.459651 3.829261 1.426340 0.000000 2.517271 3.412286 1.264727 4.715262 7.332892 1.399628 2.458319 2.467934 2.861611 0.000000 1.476716 4.411477 2.432640 5.952266 7.365118 2.480175 3.842398 2.811456 2.413306 1.526612 0.000000 4.982799 3.776277 3.840699 2.895849 6.535435 2.532786 1.538879 3.198157 4.404363 3.548816 4.840244 0.000000 3.731160 3.509066 4.835401 3.615072 3.694944 2.501248 3.002268 1.412379 2.436482 3.764817 4.198791 3.329667 0.000000 5.228913 1.385868 3.822306 1.253344 6.368518 2.510070 1.541067 3.159978 4.536652 3.510460 4.743868 2.566624 3.105500 0.000000 4.221659 4.743281 6.088959 4.794111 2.406204 3.794054 4.412358 2.464543 2.819168 4.928663 5.032939 4.570252 1.418987 4.443721 0.000000 2.408338 5.545063 5.527894 6.322695 4.231410 3.761193 5.008001 2.470544 1.409228 4.269642 3.667224 5.397630 2.825658 5.541484 2.448805 0.000000 3.698077 5.634458 6.369638 6.040374 2.827893 4.277529 5.241625 2.846644 2.434099 5.122984 4.811691 5.465582 2.453307 5.504554 1.421106 1.403967 0.000000 5.722805 5.509162 7.388144 5.113340 1.267408 5.054797 5.372716 3.850507 4.320763 6.290740 6.503362 5.344212 2.554114 5.113919 1.502069 3.809400 2.513673 0.000000 6.361453 1.500552 5.124271 2.769061 7.032056 4.223797 3.810947 4.591600 5.707760 4.855514 5.712144 5.017674 4.440484 2.453998 5.457396 6.538589 6.432599 5.924542 0.000000 6.635475 5.227223 7.598033 4.296991 2.428344 5.309238 5.204571 4.409336 5.256960 6.659354 7.177486 5.065522 2.997321 4.654470 2.610430 5.059042 3.900390 1.525897 5.439298 0.000000 6.504224 2.426702 5.424062 4.254727 7.728737 4.877016 4.821110 5.198222 6.039310 5.178871 5.730979 6.199809 5.265319 3.717907 6.155252 6.838431 6.891133 6.736339 1.523931 6.486105 0.000000 4.671434 2.704115 2.150791 3.066375 7.690926 2.050780 1.110378 3.396048 4.502832 2.379511 3.899936 2.165892 4.054863 2.126721 5.464292 5.798795 6.197104 6.470109 4.080515 6.287876 4.948661 0.000000 2.120590 4.223596 2.943137 6.086297 7.449630 2.981705 4.285677 3.188564 2.814270 2.160443 1.109705 5.487394 4.438391 4.864880 5.205068 3.908185 4.981453 6.621342 5.332398 7.294786 5.085724 4.345833 0.000000 2.071512 5.313043 2.596023 6.832314 8.345507 3.343358 4.581623 3.809655 3.302472 2.149966 1.098580 5.477887 5.216960 5.616510 6.028827 4.462948 5.707507 7.515010 6.628110 8.211011 6.583940 4.442996 1.802850 0.000000 6.052132 4.069479 4.492435 2.675130 7.150705 3.468254 2.170958 4.195496 5.465709 4.415615 5.802329 1.102329 4.153652 2.742837 5.372593 6.436258 6.397247 5.941513 5.119846 5.394058 6.428865 2.527134 6.390255 6.413815 0.000000 4.984057 4.133555 4.619049 3.067462 5.577173 2.840555 2.211292 2.981293 4.157115 4.063608 5.141728 1.101745 2.737900 2.927660 3.785660 4.906620 4.753671 4.424633 5.266704 4.172768 6.482596 3.105461 5.768551 5.875360 1.780791 0.000000 4.835072 4.576360 3.661846 3.963039 7.153101 2.794156 2.170897 3.546724 4.500940 3.486394 4.714154 1.102925 3.964437 3.504890 5.126379 5.541638 5.805311 6.030874 5.921958 5.927599 6.991432 2.449958 5.532172 5.161184 1.794018 1.789673 0.000000 4.629000 3.098965 5.006758 2.647245 4.019290 2.752377 2.677378 2.175107 3.433249 4.126277 4.865387 2.901750 1.092287 2.423334 2.169731 3.917773 3.437549 2.760668 3.904054 2.597758 4.984169 3.769190 5.085455 5.872685 3.495544 2.313796 3.772786 0.000000 2.596661 6.478675 6.100447 7.386617 4.913006 4.612497 5.946635 3.445986 2.154377 4.875994 3.977348 6.342196 3.918885 6.555685 3.453226 1.093800 2.189055 4.700983 7.469977 6.043081 7.630726 6.652050 4.190185 4.583461 7.407726 5.889310 6.369145 5.011091 0.000000 4.590752 6.619724 7.447800 6.946378 2.470119 5.371313 6.305169 3.940354 3.436664 6.195328 5.786712 6.450402 3.434172 6.501561 2.165672 2.185123 1.094078 2.681974 7.302590 4.200320 7.717887 7.279104 5.909607 6.637060 7.349389 5.659570 6.786182 4.324858 2.554665 0.000000 6.578980 2.122098 5.838405 2.705196 6.221165 4.526431 4.143710 4.587592 5.716686 5.383890 6.163151 5.146923 4.108554 2.705619 4.932539 6.345857 6.010441 5.162016 1.105138 4.569781 2.201784 4.656567 5.811831 7.160817 5.254293 5.170101 6.138676 3.496292 7.317526 6.784529 0.000000 7.197928 2.119523 5.485830 2.716673 7.831744 4.828370 4.110282 5.383561 6.588426 5.430571 6.458761 5.192133 5.219411 2.707234 6.306407 7.486116 7.365744 6.688813 1.104784 6.011060 2.202178 4.210521 6.155985 7.303613 5.065475 5.558066 6.107656 4.533315 8.443023 8.250463 1.791123 0.000000 6.606511 4.441957 7.230133 3.641305 3.168576 5.045137 4.856976 4.298687 5.278255 6.360368 6.945981 4.985543 2.957649 4.027830 2.911271 5.266109 4.251269 2.188345 4.454743 1.106060 5.497122 5.881429 6.939232 8.012580 5.249229 4.272407 5.950915 2.374357 6.287313 4.687290 3.523276 5.025657 0.000000 6.621838 5.199360 7.294313 3.902069 3.156831 5.049851 4.747580 4.322276 5.298785 6.442162 7.125042 4.326570 2.982730 4.359026 2.917967 5.271150 4.246327 2.185301 5.588221 1.106277 6.792799 5.820954 7.388746 8.103702 4.568226 3.377523 5.166363 2.403003 6.288943 4.671613 4.837082 6.031264 1.779549 0.000000 7.658223 6.194866 8.693704 5.148926 2.525921 6.409309 6.263866 5.489691 6.265435 7.758340 8.248349 6.052857 4.077845 5.640163 3.516489 5.929224 4.663835 2.151014 6.242225 1.100228 7.267890 7.336964 8.337662 9.284675 6.291195 5.134326 6.914113 3.689758 6.849041 4.746544 5.284064 6.759464 1.796837 1.796034 0.000000 7.539872 3.399304 6.508312 4.901496 8.217963 5.942173 5.811670 6.187685 7.022171 6.283663 6.804468 7.124313 6.111006 4.581588 6.888466 7.719380 7.660744 7.294150 2.162557 6.940186 1.105127 5.952368 6.111671 7.655170 7.265858 7.362696 7.971175 5.765016 8.504138 8.408341 2.554075 2.549432 5.887683 7.329482 7.600901 0.000000 6.539172 2.675659 4.991593 4.675874 8.590173 4.944336 4.888667 5.510390 6.297324 4.973135 5.552080 6.348565 5.820583 3.992425 6.829911 7.247088 7.484951 7.559882 2.177130 7.356343 1.103087 4.771620 4.894692 6.269217 6.566436 6.796560 7.026493 5.585126 7.983600 8.374918 3.114710 2.551191 6.409224 7.565762 8.198591 1.790459 0.000000 5.864300 2.685258 5.388929 4.671860 7.155961 4.661427 4.925618 4.746775 5.390645 4.935162 5.219344 6.319265 4.857499 3.997282 5.593244 6.072705 6.164357 6.253643 2.178017 6.236027 1.103211 5.178563 4.468750 6.116305 6.719145 6.490229 7.062241 4.788011 6.793321 6.942741 2.546472 3.115630 5.314304 6.655495 7.032223 1.790048 1.790956 0.000000 0.3452400 0.2647821 0.1958321 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= 238 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 66195 LenC2= 11589 LenP2D= 37084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.91435523687 -1010.15707560720 0.757279629665 -1010.83604616048 -0.678970553280 -1011.15506471725 -0.319018556767 -1011.33747445046 -0.182409733212 -1011.38885133457 -0.051376884112 -1011.39444965380 -0.005598319228 -1011.39560945377 -0.001159799971 -1011.39581156970 -0.000202115924 -1011.39583295820 -0.000021388501 -1011.39583698240 -0.000004024198 -1011.39570405120 0.000132931197 -1011.39570408957 -0.000000038370 -1011.39570450716 -0.000000417592 -1011.39570468013 -0.000000172965 -1011.39570474361 -0.000000063480 -1011.39570474611 -0.000000002503 -1011.39570474631 -0.000000000198 -1011.39570474640 -0.000000000091 -1011.39570474638 0.000000000019 -1011.39570475 20 1.008123351088e+03 -5.900201038228e+03 2.111811987293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81133087e-01 -4.08880123e-01 -6.62540933e-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 36 37 38 8 8 8 8 8 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 1 1 1 0.009954405 0.021814491 0.004623295 -0.010195699 0.020619817 -0.000114672 -0.040063575 -0.013267827 0.015295989 0.011035226 -0.034737683 0.012331699 0.029286787 0.012921765 -0.008693215 -0.004528295 0.006754463 -0.003956328 0.010781120 0.002666452 0.001640984 -0.006349716 -0.014273155 0.004780105 0.020572384 0.009725925 -0.001924386 0.034048955 0.005587563 -0.012883184 -0.034741827 0.003180533 -0.007430353 -0.006424201 -0.007952530 0.026043502 -0.005677532 0.002380746 -0.006768929 -0.010021342 0.023085862 0.001921319 -0.005435729 -0.005762641 0.003343884 0.007897313 0.002314677 -0.002286253 0.004512401 0.020006761 -0.006800415 0.004582078 -0.023314285 0.008116275 0.006434436 -0.022071866 -0.022875110 0.004654472 0.003340309 -0.001722314 -0.002898598 0.009393003 -0.000886048 -0.007545349 0.005973323 -0.001577120 -0.001589974 -0.005311973 -0.008486245 -0.002493913 0.001758432 0.000995371 -0.001957168 -0.003246996 0.003009396 0.004963772 0.000442548 -0.004639131 -0.001757549 0.004996892 -0.000367274 -0.003130683 -0.006775831 0.003714633 -0.004074026 0.004795395 -0.001641510 0.006310626 -0.003322654 0.000497219 0.005312045 -0.004429121 0.004651122 -0.001138056 -0.006476703 0.004690512 -0.007922060 -0.005807243 -0.000467659 -0.007118242 -0.003282508 0.005816481 0.004189978 0.000075684 -0.000517826 0.001763230 -0.005272298 -0.002927698 -0.006216211 -0.000186690 -0.002215487 0.004980518 0.003657364 -0.002290629 0.040063575 0.011168304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.42028409290 -1011.42030161482 -0.000017521917 -1011.42030161172 0.000000003105 -1011.42030165785 -0.000000046135 -1011.42030172051 -0.000000062655 -1011.42030172400 -0.000000003497 -1011.42030172422 -0.000000000217 -1011.42030172422 -0.000000000001 -1011.42030172424 -0.000000000023 -1011.42030172 9 1.006718047714e+03 -5.815482298334e+03 2.070562699562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 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 -18.824683 -18.821120 -18.781606 -18.767712 -18.754065 -14.076824 -10.048721 -10.029762 -9.993459 -9.991966 -9.984812 -9.980138 -9.977858 -9.973065 -9.934805 -9.930454 -9.926819 -9.923369 -9.908011 -9.907376 -9.901762 -1.028742 -1.006674 -0.978072 -0.950411 -0.948590 -0.899310 -0.802020 -0.746725 -0.725546 -0.715186 -0.706288 -0.682302 -0.659806 -0.627467 -0.604479 -0.593755 -0.572157 -0.550335 -0.534994 -0.510591 -0.497536 -0.469060 -0.468258 -0.459783 -0.452133 -0.438638 -0.437265 -0.426345 -0.418669 -0.407343 -0.401467 -0.394467 -0.386909 -0.384873 -0.379050 -0.377529 -0.369194 -0.364884 -0.363862 -0.357155 -0.349973 -0.344489 -0.337993 -0.335202 -0.327230 -0.325653 -0.316264 -0.310463 -0.295919 -0.285556 -0.275100 -0.249132 -0.239856 -0.229450 -0.207523 -0.204154 -0.098504 -0.075989 -0.068817 -0.042598 -0.005793 0.024003 0.032690 0.053928 0.072805 0.082026 0.089406 0.090122 0.095644 0.101678 0.114540 0.119796 0.124490 0.130842 0.133632 0.137600 0.140199 0.143530 0.144662 0.149616 0.155736 0.160370 0.166822 0.170425 0.176458 0.179048 0.181709 0.184762 0.188345 0.189517 0.202841 0.208136 0.222768 0.227665 0.243477 0.247174 0.249200 0.253264 0.258995 0.262051 0.266334 0.271336 0.271491 0.279420 0.280904 0.283551 0.292610 0.298148 0.299373 0.323301 0.324402 0.330288 0.339372 0.342142 0.350919 0.360213 0.367482 0.373726 0.377080 0.383654 0.396734 0.407287 0.408212 0.414571 0.415540 0.423568 0.430269 0.435884 0.445190 0.455857 0.462606 0.470418 0.477704 0.500829 0.506296 0.510848 0.520475 0.533428 0.564652 0.566440 0.583593 0.602047 0.609970 0.626651 0.648423 0.659696 0.665107 0.673550 0.707580 0.732941 0.742151 0.760058 0.767659 0.790541 0.803934 0.815141 0.826794 0.842023 0.849694 0.852736 0.864808 0.871540 0.886181 0.891024 0.913024 0.919120 0.934727 0.950196 0.961470 0.974394 0.978881 1.007406 1.034077 1.035853 1.044446 1.059002 1.065042 1.067959 1.077580 1.080120 1.096756 1.103379 1.109912 1.129114 1.147621 1.156075 1.174297 1.191156 1.211774 1.249908 1.255662 1.275910 1.286485 1.347892 1.399623 1.487098 1.539896 1.651729 1.665316 1.715709 1.748124 1.779573 22.266295 22.391778 22.416571 22.477051 22.503173 22.554997 22.558442 22.578789 22.601609 22.606123 22.619759 22.632372 22.664068 22.719001 22.784557 31.512492 41.508459 41.518537 41.531539 41.544560 41.557426 29.115239 29.116099 29.116683 29.117351 29.117236 22.045072 15.955843 15.956519 15.956643 15.954681 15.956549 15.954719 15.957300 15.959646 15.952235 15.953337 15.953848 15.954338 15.956486 15.956175 15.954533 2.474392 2.400333 2.536431 2.815071 2.617536 2.136290 1.597234 1.590462 1.709231 1.539458 1.700264 1.582663 1.621021 1.514665 1.733181 1.626174 1.575243 1.489922 1.632725 1.729250 1.606656 1.519836 1.228394 1.371700 1.569452 1.313861 1.237803 2.125130 1.433236 1.401819 1.073744 1.543127 1.899228 1.417200 1.473651 1.535819 1.618946 1.327553 1.578795 1.329787 1.430710 1.403004 1.326705 1.620778 1.637608 1.450736 1.997574 1.987194 1.861475 1.704038 2.205995 2.269142 1.927400 2.100951 1.907398 2.340506 1.859677 1.983769 2.226894 1.771233 1.911274 2.139104 2.173973 1.494048 1.491561 1.362017 1.727084 1.369749 1.385922 1.389050 1.393098 1.562419 1.500016 1.547492 1.279796 1.798654 1.703725 1.292446 1.312573 1.107026 1.333305 1.476294 1.219186 1.362686 1.251807 1.587549 1.365980 1.867901 1.321817 1.672153 1.708851 1.813252 1.248339 1.596428 1.541553 1.254925 1.479578 1.611440 1.641004 1.652175 1.622681 1.634256 1.630214 1.869117 1.602815 1.404344 1.827277 1.634607 1.649548 1.964511 1.672344 1.966633 1.889773 1.934747 1.763206 2.018489 1.896292 1.678438 1.969173 2.419430 2.167968 1.707277 2.113025 1.721831 1.936116 1.925506 2.543185 2.137635 2.475452 2.406229 2.251665 2.163602 2.972091 2.458698 2.186055 2.131338 1.946640 2.322988 2.335653 2.058993 2.024041 3.019691 2.416409 2.507513 2.353241 2.392435 2.484723 2.474099 2.532322 2.319071 2.219304 2.633351 2.698020 2.509005 2.533590 2.703013 2.609636 2.829973 2.688980 2.849268 2.676344 2.873993 2.693904 2.801366 2.941335 2.910331 2.951088 2.821708 2.819184 2.780787 2.928263 2.793809 2.730303 2.740456 2.638620 2.929808 2.770417 2.754745 2.699775 2.582671 2.849669 2.714470 2.742283 2.820458 2.732656 2.897144 2.937515 2.810831 3.014024 2.917156 2.648849 2.855395 2.797709 3.259998 2.887092 3.105262 3.973083 5.125689 5.110823 5.086331 5.420609 5.420228 57.409772 57.409465 57.404236 57.404967 57.411823 57.398557 57.395658 57.404355 57.400677 57.387675 57.390212 57.381993 57.392034 57.400332 57.387876 80.071804 105.847842 105.844440 105.842378 105.843497 105.839048 1.006718047714D+03 PT5585.700S 2017-05-24T17:14:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O 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 H H H -0.196622 -0.222727 -0.214403 -0.200610 -0.218952 -0.224410 -0.234930 0.408030 0.133690 0.157018 -0.457919 -0.703634 -0.433912 0.201672 0.332709 -0.343066 -0.407968 0.075465 -0.228194 -0.800141 -0.683648 0.302625 0.240451 0.265645 0.251056 0.241922 0.244679 0.280619 0.265845 0.289985 0.220703 0.233214 0.233148 0.237208 0.269696 0.221294 0.231961 0.232498 0.00000 -14.07682 -10.04872 -10.02976 -9.99346 -9.99197 -9.98481 -9.98014 -9.97786 -9.97307 -9.93480 -9.93045 -9.92682 -9.92337 -9.90801 -9.90738 -9.90176 -1.02874 -1.00667 -0.97807 -0.95041 -0.94859 -0.89931 -0.80202 -0.74672 -0.72555 -0.71519 -0.70629 -0.68230 -0.65981 -0.62747 -0.60448 -0.59375 -0.57216 -0.55033 -0.53499 -0.51059 -0.49754 -0.46906 -0.46826 -0.45978 -0.45213 -0.43864 -0.43727 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AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000056183 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26400.inp" -scrdir="/scratch/" chk=000056183-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 000056183 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000048 0.058095 0.013410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.766749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.7812780812 244 572 244 77 77 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.091083 0.000000 3.635655 3.729778 0.000000 6.316099 2.330061 4.987783 0.000000 6.428051 6.690825 8.483579 6.361703 0.000000 2.835698 2.764690 2.343952 3.617074 6.169783 0.000000 4.303111 2.413136 2.773847 2.483190 6.598221 1.486730 0.000000 2.461830 3.358310 3.639937 4.060295 4.870225 1.433291 2.554476 0.000000 1.403179 4.529163 4.119360 5.478376 5.062925 2.459652 3.829261 1.426340 0.000000 2.517271 3.412286 1.264727 4.715262 7.332892 1.399628 2.458319 2.467934 2.861611 0.000000 1.476716 4.411477 2.432639 5.952267 7.365118 2.480175 3.842398 2.811456 2.413306 1.526613 0.000000 4.982799 3.776277 3.840700 2.895849 6.535434 2.532785 1.538879 3.198157 4.404363 3.548815 4.840243 0.000000 3.731160 3.509065 4.835401 3.615073 3.694944 2.501247 3.002268 1.412378 2.436482 3.764816 4.198790 3.329667 0.000000 5.228912 1.385868 3.822306 1.253344 6.368518 2.510069 1.541067 3.159978 4.536652 3.510460 4.743868 2.566624 3.105500 0.000000 4.221659 4.743281 6.088960 4.794111 2.406204 3.794054 4.412358 2.464543 2.819168 4.928663 5.032939 4.570251 1.418988 4.443721 0.000000 2.408338 5.545064 5.527894 6.322696 4.231410 3.761193 5.008001 2.470544 1.409228 4.269642 3.667224 5.397630 2.825658 5.541485 2.448805 0.000000 3.698077 5.634457 6.369638 6.040374 2.827892 4.277528 5.241625 2.846644 2.434098 5.122983 4.811691 5.465581 2.453306 5.504554 1.421106 1.403967 0.000000 5.722805 5.509162 7.388145 5.113341 1.267407 5.054797 5.372716 3.850507 4.320763 6.290740 6.503362 5.344212 2.554115 5.113920 1.502069 3.809401 2.513673 0.000000 6.361453 1.500553 5.124272 2.769062 7.032056 4.223797 3.810948 4.591601 5.707761 4.855514 5.712145 5.017675 4.440484 2.453999 5.457397 6.538590 6.432599 5.924543 0.000000 6.635475 5.227222 7.598033 4.296992 2.428344 5.309238 5.204570 4.409336 5.256960 6.659354 7.177485 5.065522 2.997321 4.654470 2.610429 5.059042 3.900390 1.525897 5.439298 0.000000 6.504224 2.426702 5.424062 4.254727 7.728736 4.877016 4.821110 5.198222 6.039311 5.178871 5.730979 6.199809 5.265319 3.717907 6.155253 6.838431 6.891133 6.736339 1.523930 6.486105 0.000000 4.671433 2.704115 2.150791 3.066375 7.690925 2.050780 1.110378 3.396048 4.502832 2.379510 3.899936 2.165892 4.054862 2.126721 5.464292 5.798794 6.197104 6.470109 4.080515 6.287876 4.948661 0.000000 2.120590 4.223596 2.943137 6.086297 7.449630 2.981705 4.285677 3.188564 2.814271 2.160443 1.109705 5.487394 4.438391 4.864880 5.205069 3.908185 4.981453 6.621342 5.332398 7.294786 5.085724 4.345833 0.000000 2.071512 5.313043 2.596022 6.832314 8.345507 3.343358 4.581623 3.809655 3.302472 2.149966 1.098579 5.477887 5.216959 5.616509 6.028827 4.462947 5.707507 7.515010 6.628111 8.211011 6.583940 4.442995 1.802850 0.000000 6.052131 4.069479 4.492435 2.675130 7.150704 3.468254 2.170958 4.195496 5.465709 4.415615 5.802329 1.102330 4.153652 2.742836 5.372593 6.436258 6.397247 5.941514 5.119847 5.394058 6.428865 2.527133 6.390254 6.413815 0.000000 4.984057 4.133555 4.619050 3.067462 5.577173 2.840555 2.211292 2.981294 4.157115 4.063608 5.141728 1.101745 2.737900 2.927660 3.785660 4.906620 4.753671 4.424633 5.266705 4.172768 6.482596 3.105461 5.768551 5.875360 1.780791 0.000000 4.835072 4.576360 3.661846 3.963038 7.153101 2.794156 2.170896 3.546725 4.500941 3.486393 4.714154 1.102924 3.964437 3.504889 5.126379 5.541638 5.805311 6.030874 5.921958 5.927599 6.991432 2.449958 5.532172 5.161184 1.794018 1.789673 0.000000 4.629000 3.098965 5.006759 2.647245 4.019289 2.752377 2.677378 2.175108 3.433250 4.126277 4.865387 2.901750 1.092287 2.423334 2.169731 3.917773 3.437548 2.760668 3.904055 2.597757 4.984168 3.769190 5.085456 5.872685 3.495544 2.313796 3.772787 0.000000 2.596662 6.478675 6.100447 7.386618 4.913006 4.612498 5.946635 3.445986 2.154376 4.875994 3.977349 6.342196 3.918885 6.555686 3.453226 1.093800 2.189055 4.700983 7.469978 6.043081 7.630726 6.652050 4.190185 4.583461 7.407726 5.889310 6.369146 5.011091 0.000000 4.590752 6.619724 7.447800 6.946378 2.470118 5.371313 6.305169 3.940354 3.436664 6.195328 5.786712 6.450401 3.434172 6.501561 2.165671 2.185124 1.094079 2.681974 7.302590 4.200319 7.717887 7.279104 5.909607 6.637061 7.349389 5.659570 6.786183 4.324858 2.554665 0.000000 6.578979 2.122097 5.838405 2.705196 6.221164 4.526430 4.143710 4.587591 5.716686 5.383889 6.163151 5.146922 4.108554 2.705619 4.932540 6.345857 6.010440 5.162017 1.105137 4.569781 2.201784 4.656566 5.811830 7.160816 5.254293 5.170102 6.138676 3.496291 7.317526 6.784529 0.000000 7.197928 2.119523 5.485830 2.716674 7.831743 4.828369 4.110282 5.383560 6.588426 5.430570 6.458761 5.192134 5.219411 2.707234 6.306407 7.486116 7.365744 6.688813 1.104784 6.011060 2.202177 4.210521 6.155984 7.303612 5.065476 5.558067 6.107655 4.533315 8.443024 8.250463 1.791122 0.000000 6.606511 4.441957 7.230134 3.641306 3.168575 5.045137 4.856976 4.298688 5.278256 6.360368 6.945982 4.985543 2.957649 4.027831 2.911272 5.266109 4.251269 2.188345 4.454744 1.106060 5.497122 5.881429 6.939232 8.012580 5.249229 4.272407 5.950916 2.374357 6.287313 4.687289 3.523277 5.025658 0.000000 6.621838 5.199359 7.294313 3.902069 3.156830 5.049851 4.747580 4.322276 5.298785 6.442162 7.125042 4.326570 2.982731 4.359026 2.917967 5.271150 4.246327 2.185301 5.588221 1.106277 6.792799 5.820954 7.388746 8.103702 4.568226 3.377523 5.166363 2.403002 6.288943 4.671612 4.837082 6.031264 1.779549 0.000000 7.658223 6.194866 8.693705 5.148926 2.525921 6.409309 6.263866 5.489691 6.265436 7.758340 8.248349 6.052856 4.077845 5.640163 3.516489 5.929225 4.663835 2.151015 6.242225 1.100228 7.267890 7.336964 8.337662 9.284675 6.291195 5.134326 6.914113 3.689758 6.849042 4.746544 5.284064 6.759465 1.796837 1.796034 0.000000 7.539872 3.399304 6.508312 4.901496 8.217962 5.942172 5.811669 6.187684 7.022171 6.283662 6.804468 7.124312 6.111006 4.581588 6.888466 7.719380 7.660743 7.294150 2.162556 6.940185 1.105126 5.952367 6.111670 7.655170 7.265858 7.362696 7.971174 5.765016 8.504138 8.408340 2.554074 2.549431 5.887683 7.329482 7.600901 0.000000 6.539172 2.675660 4.991593 4.675875 8.590173 4.944335 4.888667 5.510390 6.297325 4.973135 5.552080 6.348565 5.820583 3.992426 6.829912 7.247089 7.484951 7.559883 2.177131 7.356344 1.103088 4.771620 4.894692 6.269217 6.566436 6.796561 7.026493 5.585127 7.983600 8.374919 3.114710 2.551190 6.409225 7.565762 8.198591 1.790459 0.000000 5.864299 2.685257 5.388928 4.671860 7.155961 4.661426 4.925618 4.746774 5.390645 4.935161 5.219344 6.319264 4.857499 3.997282 5.593245 6.072706 6.164356 6.253643 2.178017 6.236027 1.103211 5.178562 4.468750 6.116304 6.719144 6.490230 7.062240 4.788010 6.793321 6.942741 2.546472 3.115630 5.314304 6.655495 7.032223 1.790048 1.790956 0.000000 C15H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,12,20,19,17,16,13,11,7,18,15,8,9,10,14,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OOO1O1O1NCC3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s3s6;s1s10;s7;s8;s2s4s7;s13;s9;s15s16;s5s15;s2;s18;s19;s7;s11;s11;s12;s12;s12;s13;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3452400 0.2647821 0.1958321 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= 66195 LenC2= 11589 LenP2D= 37084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.94425984396 -1010.05656805289 0.887691791069 -1010.79674947387 -0.740181420981 -1011.20018225147 -0.403432777599 -1011.36773296240 -0.167550710927 -1011.41283496712 -0.045102004721 -1011.41860975935 -0.005774792235 -1011.41981837450 -0.001208615151 -1011.41995922163 -0.000140847129 -1011.41998293751 -0.000023715882 -1011.41998610802 -0.000003170509 -1011.42031242208 -0.000326314057 -1011.42031243052 -0.000000008436 -1011.42031286319 -0.000000432676 -1011.42031302997 -0.000000166774 -1011.42031309901 -0.000000069039 -1011.42031310299 -0.000000003985 -1011.42031310352 -0.000000000532 -1011.42031310359 -0.000000000066 -1011.42031310361 -0.000000000018 -1011.42031310 20 1.006718065265e+03 -5.815482308841e+03 2.070562652391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085168. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.87D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.01D+02 2.37D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.14D-01 7.02D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.13D-04 1.99D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.49D-08 2.98D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.09D-12 3.40D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.97D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.26D-15 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.471 -26.133 195.247 -8.697 -17.689 139.201 484.934 -83.639 372.142 -30.925 -56.108 227.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3780.300S 2017-05-24T17:29:57.000+02:00 -18.82469 -18.82112 -18.78160 -18.76771 -18.75406 -14.07682 -10.04871 -10.02976 -9.99346 -9.99198 -9.98481 -9.98014 -9.97785 -9.97307 -9.93481 -9.93047 -9.92682 -9.92337 -9.90801 -9.90736 -9.90176 -1.02874 -1.00667 -0.97807 -0.95041 -0.94859 -0.89931 -0.80202 -0.74672 -0.72555 -0.71519 -0.70629 -0.68230 -0.65980 -0.62747 -0.60448 -0.59376 -0.57216 -0.55034 -0.53499 -0.51059 -0.49754 -0.46906 -0.46826 -0.45978 -0.45214 -0.43864 -0.43727 -0.42634 -0.41867 -0.40735 -0.40147 -0.39447 -0.38691 -0.38487 -0.37905 -0.37753 -0.36920 -0.36489 -0.36386 -0.35715 -0.34997 -0.34449 -0.33799 -0.33520 -0.32723 -0.32565 -0.31627 -0.31046 -0.29592 -0.28555 -0.27510 -0.24913 -0.23986 -0.22945 -0.20753 -0.20415 -0.09851 -0.07599 -0.06881 -0.04259 -0.00579 0.02401 0.03269 0.05393 0.07280 0.08204 0.08940 0.09012 0.09564 0.10168 0.11454 0.11979 0.12450 0.13084 0.13364 0.13760 0.14021 0.14353 0.14467 0.14962 0.15574 0.16038 0.16684 0.17043 0.17646 0.17906 0.18171 0.18476 0.18834 0.18952 0.20286 0.20813 0.22278 0.22768 0.24348 0.24719 0.24921 0.25329 0.25898 0.26203 0.26633 0.27133 0.27149 0.27939 0.28091 0.28354 0.29260 0.29813 0.29941 0.32329 0.32439 0.33030 0.33937 0.34218 0.35093 0.36022 0.36747 0.37373 0.37706 0.38362 0.39671 0.40728 0.40820 0.41460 0.41555 0.42357 0.43025 0.43591 0.44520 0.45589 0.46264 0.47039 0.47771 0.50084 0.50629 0.51090 0.52051 0.53343 0.56466 0.56647 0.58361 0.60206 0.60997 0.62666 0.64844 0.65968 0.66507 0.67356 0.70762 0.73296 0.74214 0.76005 0.76766 0.79055 0.80396 0.81515 0.82680 0.84202 0.84970 0.85273 0.86481 0.87154 0.88620 0.89104 0.91302 0.91912 0.93472 0.95020 0.96147 0.97438 0.97887 1.00744 1.03406 1.03585 1.04445 1.05901 1.06503 1.06796 1.07759 1.08012 1.09676 1.10338 1.10992 1.12913 1.14763 1.15609 1.17430 1.19113 1.21176 1.24989 1.25566 1.27591 1.28654 1.34790 1.39963 1.48712 1.53999 1.65173 1.66531 1.71572 1.74814 1.77957 22.26629 22.39178 22.41658 22.47705 22.50317 22.55500 22.55845 22.57880 22.60161 22.60612 22.61976 22.63238 22.66406 22.71900 22.78455 31.51250 41.50846 41.51854 41.53154 41.54456 41.55743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O 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 H H H -0.236949 -0.252125 -0.247522 -0.231333 -0.226410 -0.246040 -0.186507 0.370292 0.142936 0.201690 -0.425335 -0.693879 -0.443585 0.216405 0.327809 -0.339166 -0.385995 0.095355 -0.222937 -0.787091 -0.671789 0.294226 0.243424 0.268358 0.249479 0.241692 0.236947 0.271491 0.261251 0.286828 0.226310 0.235737 0.237953 0.241544 0.262929 0.216730 0.236148 0.231129 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 O O O O O N C C C C C C C C C C C C C C C -0.236949 -0.252125 -0.247522 -0.231333 -0.226410 -0.246040 0.107719 0.370292 0.142936 0.201690 0.086447 0.034239 -0.172094 0.216405 0.327809 -0.077915 -0.099167 0.095355 0.239111 -0.044665 0.012218 0.00000 -9.77284788e-01 -3.36747978e-01 -6.03607580e-01 2.33471034e+02 -2.61332091e+01 1.95246920e+02 -8.69726229e+00 -1.76889089e+01 1.39200693e+02 -5.3043 0.0006 0.0007 0.0008 3.0934 7.0842 21.0104 33.2829 43.1716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9319 33.2353 43.1382 56.5380 60.5179 67.6264 103.6876 110.8703 121.5295 140.4925 153.5938 162.3399 164.6726 181.9056 221.4511 233.6855 247.7235 298.8437 306.4195 326.1589 328.4650 351.1589 384.8215 437.6969 440.5372 450.1876 486.3929 492.7883 516.1440 534.8567 547.5327 583.6321 610.4061 643.4405 655.7905 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