Gaussian 09 GINC-KIMIK2030 CBGUSER 000270857 EM64L-G09RevD.01 16-Mar-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 264.1494999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,12,15,13,11,10,9,8,14,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,13.3,14.2/rA:36OOOOONN2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s8;s3s9;s1s10;s4s11;s6;s5s6s7;s7s13;s13;s15;s16;s17s18;s5;s8;s9;s10;s11;s12;s12;s2;s3;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15039.inp" -scrdir="/scratch/" chk=000270857.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 000270857 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 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 20 20 8 11 9 27 10 28 12 30 14 20 8 13 14 14 15 9 21 10 22 11 23 12 24 25 26 15 16 17 18 29 19 31 19 32 33 34 35 36 1.4455 1.4495 1.4291 0.9838 1.4068 1.0057 1.4341 0.9834 1.3584 1.4665 1.465 1.4305 1.429 1.3418 1.4215 1.5494 1.1228 1.5573 1.1125 1.5518 1.1173 1.5374 1.1113 1.1113 1.1044 1.4401 1.3973 1.4003 1.3927 1.0861 1.3914 1.0883 1.4114 1.0898 1.0896 1.0958 1.0955 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 12 14 8 8 13 14 1 1 1 6 6 9 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 12 4 4 4 11 11 25 6 6 15 5 5 6 7 7 13 13 13 18 15 15 19 16 16 19 17 17 18 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 27 28 30 20 13 14 14 15 6 9 21 9 21 21 8 10 22 10 22 22 9 11 23 11 23 23 10 12 24 12 24 24 11 25 26 25 26 26 15 16 16 6 7 7 13 17 17 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 111.6254 109.9853 111.9193 110.7928 114.8079 124.7231 130.514 104.1845 104.7493 108.8898 107.067 104.2206 114.0931 109.3989 112.6152 103.8571 110.241 110.1481 105.33 114.8036 112.0613 112.0881 115.4144 103.1264 104.5572 110.1575 111.6298 105.4805 107.2395 103.188 116.0027 112.0416 111.7272 112.1751 102.8587 109.4713 111.79 111.3278 108.8591 106.4525 131.9466 121.5935 116.8887 128.5353 114.5657 109.9922 129.8203 120.1875 117.0129 121.5491 121.437 117.7143 120.1551 122.1306 121.8021 119.3465 118.8513 121.6884 119.5025 118.809 109.6899 101.3489 109.508 112.2661 110.969 112.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 8 8 8 27 27 27 28 28 28 30 30 30 20 20 14 14 14 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 1 1 1 6 6 6 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 9 9 9 23 23 23 1 1 1 10 10 10 24 24 24 6 6 16 16 6 6 15 15 7 7 13 13 13 13 29 29 15 15 31 31 16 16 32 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 14 14 20 20 20 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 9 21 10 12 24 8 10 22 9 11 23 11 25 26 6 7 34 35 36 1 9 21 1 9 21 15 16 15 16 5 7 5 7 5 6 13 17 2 10 22 2 10 22 2 10 22 3 11 23 3 11 23 3 11 23 1 12 24 1 12 24 1 12 24 4 25 26 4 25 26 4 25 26 7 17 7 17 18 29 18 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 110.7254 -13.0808 -132.6039 23.5896 -100.6226 141.2903 -170.731 76.8617 -47.3121 -74.5273 45.0197 167.0151 56.765 177.0436 -67.3379 -176.6186 2.1403 -59.5688 -178.4038 62.4375 84.3214 -156.153 -28.992 -85.5305 33.9952 161.1562 -174.1929 6.8163 -2.1345 178.8747 -7.1967 173.8707 -178.6063 2.4611 179.5636 -1.6535 0.1606 -179.864 -118.8407 -2.921 120.8393 120.6106 -123.4697 0.2907 -4.87 111.0497 -125.19 -106.5568 127.7178 7.6511 141.9884 16.263 -103.8037 16.5062 -109.2191 130.7141 -147.5849 -29.0785 100.8515 -23.9764 94.53 -135.54 95.0998 -146.3938 -16.4639 159.8747 44.9293 -77.0623 42.3386 -72.6068 165.4016 -87.7418 157.3128 35.3212 1.3085 -178.6697 -179.5727 0.4491 178.5 -1.8495 -0.3637 179.2868 179.7929 -0.1854 -0.2338 179.7879 0.0879 179.9795 -179.563 0.3286 -0.0376 -179.9595 179.9403 0.0184 0.1152 -179.9624 -179.7769 0.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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= 11628 NPrTT= 59808 LenC2= 10509 LenP2D= 34236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.18D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00511 0.00534 0.00771 0.00840 0.01039 0.01185 0.01299 0.01638 0.01722 0.01790 0.01918 0.02026 0.02075 0.02080 0.02124 0.02148 0.02150 0.02162 0.02244 0.02837 0.03391 0.03592 0.04370 0.05026 0.05059 0.05596 0.05669 0.05986 0.06106 0.06286 0.06700 0.06934 0.07888 0.08655 0.10186 0.10618 0.10888 0.11564 0.13179 0.14635 0.15810 0.15974 0.15999 0.16000 0.16002 0.16004 0.16027 0.16046 0.16608 0.18332 0.18677 0.19425 0.20906 0.21458 0.22000 0.22638 0.24174 0.24453 0.24593 0.24974 0.25252 0.25521 0.26025 0.26535 0.27852 0.30915 0.31296 0.31778 0.32423 0.32662 0.32947 0.33169 0.34113 0.34173 0.34207 0.34380 0.34844 0.34862 0.34983 0.35212 0.35444 0.35588 0.36677 0.37912 0.39140 0.39526 0.40612 0.41331 0.42231 0.42342 0.42481 0.45128 0.45545 0.46547 0.47064 0.48559 0.50128 0.50722 0.52746 0.53225 0.55538 RFO step: Lambda=-3.24526635D-07. 1 2 3 0.00211988 0.00000258 0.00000000 0.00000134 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.84164 2.81454 2.75790 1.87267 2.74855 1.89757 2.81250 1.86897 2.59746 2.80572 2.73796 2.68801 2.65922 2.51891 2.68253 2.91426 2.08647 2.92657 2.08802 2.93558 2.09293 2.92238 2.08953 2.07858 2.08914 2.70861 2.65739 2.66475 2.67218 2.06872 2.66930 2.06744 2.68881 2.06999 2.07000 2.08307 2.07759 2.08309 1.90740 1.88406 1.89640 1.92386 1.99507 2.18204 2.26264 1.83557 1.82107 1.92499 1.85306 1.87960 2.04272 1.86702 1.89085 1.87990 1.97131 1.94167 1.80345 1.95195 1.91155 1.95956 2.03994 1.87180 1.79905 1.87945 1.90841 1.82602 1.89750 1.86204 1.99491 1.95069 1.92465 1.93028 1.84139 1.93710 1.93441 1.92078 1.89843 1.84178 2.30603 2.13535 2.08274 2.19935 2.00109 1.92503 2.26054 2.09761 2.03864 2.13890 2.10563 2.05765 2.10075 2.12479 2.12030 2.07950 2.08338 2.11681 2.08591 2.08046 1.91814 1.82603 1.91721 1.94798 1.90694 1.94624 2.30852 0.07927 -1.94308 0.31877 -1.81944 2.38828 3.08615 1.10598 -1.05203 -1.86790 0.20557 2.35419 1.35336 -2.83712 -0.78371 -3.11019 0.03332 -1.05057 3.13907 1.04804 1.73169 -2.43134 -0.30772 -1.31508 0.80508 2.92869 -3.08601 0.06392 -0.02003 3.12990 -0.05859 3.08130 -3.11976 0.02013 3.12906 -0.01070 -0.00313 3.14037 -2.53429 -0.44417 1.61021 1.59159 -2.60148 -0.54709 -0.51956 1.57056 -2.65824 -1.41728 2.65567 0.63928 2.83972 0.62948 -1.38691 0.75725 -1.45299 2.81381 -2.74545 -0.67205 1.52940 -0.58745 1.48595 -2.59579 1.40808 -2.80171 -0.60026 3.08278 1.04685 -1.05383 1.05029 -0.98564 -3.08631 -1.16467 3.08259 0.98191 0.01495 -3.12834 -3.13396 0.00594 3.12801 -0.01795 -0.00407 3.13315 3.13606 -0.00494 -0.00347 3.13872 0.00004 3.14056 -3.13727 0.00325 -0.00045 -3.14081 3.14053 0.00017 0.00223 -3.14059 -3.13829 0.00208 -0.00005 0.00002 -0.00001 0.00000 0.00013 0.00000 0.00006 0.00005 -0.00002 0.00000 0.00008 -0.00002 0.00003 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00018 -0.00002 -0.00002 -0.00009 0.00012 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00009 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00006 0.00001 0.00003 -0.00009 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00002 0.00001 0.00006 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00007 0.00005 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00000 0.00005 -0.00007 0.00008 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00006 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00023 0.00001 -0.00001 0.00018 0.00003 0.00022 0.00007 -0.00003 -0.00005 0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00009 0.00001 -0.00019 -0.00001 -0.00005 -0.00003 -0.00026 0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00016 -0.00003 0.00071 -0.00018 -0.00012 0.00009 -0.00005 -0.00001 -0.00001 -0.00005 -0.00002 0.00045 0.00015 -0.00016 -0.00034 -0.00005 0.00014 0.00014 -0.00007 0.00004 -0.00022 -0.00022 -0.00013 0.00031 -0.00016 0.00016 0.00005 0.00028 -0.00020 -0.00004 -0.00034 0.00020 0.00010 -0.00041 -0.00007 -0.00001 0.00016 0.00029 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00007 -0.00006 0.00007 0.00006 -0.00003 0.00174 0.00159 0.00177 -0.00128 -0.00094 -0.00093 0.00171 0.00175 0.00182 -0.00224 -0.00272 -0.00250 -0.00171 -0.00178 -0.00179 -0.00140 0.00001 0.00085 0.00080 0.00090 0.00219 0.00224 0.00177 0.00167 0.00171 0.00125 0.00021 -0.00030 0.00062 0.00012 0.00076 -0.00049 0.00031 -0.00094 -0.00053 0.00082 -0.00037 -0.00026 -0.00137 -0.00126 -0.00153 -0.00139 -0.00128 -0.00155 -0.00102 -0.00091 -0.00118 -0.00002 0.00038 0.00033 0.00001 0.00040 0.00036 0.00010 0.00049 0.00045 0.00096 0.00072 0.00076 0.00049 0.00024 0.00028 0.00061 0.00036 0.00040 0.00107 0.00132 0.00099 0.00106 0.00130 0.00097 0.00097 0.00121 0.00088 -0.00017 -0.00027 0.00027 0.00017 0.00029 0.00032 -0.00029 -0.00025 -0.00005 -0.00016 0.00008 -0.00004 0.00017 0.00009 0.00014 0.00006 -0.00019 -0.00009 -0.00008 0.00002 0.00007 -0.00003 0.00014 0.00004 -0.00037 0.00028 0.00006 -0.00002 0.00017 0.00004 0.00022 0.00006 -0.00002 -0.00006 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 0.00013 0.00001 -0.00024 -0.00003 -0.00004 -0.00002 -0.00028 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00016 -0.00003 0.00077 -0.00019 -0.00014 0.00008 -0.00004 0.00000 -0.00001 -0.00013 -0.00002 0.00050 0.00008 -0.00009 -0.00030 -0.00008 0.00013 0.00012 -0.00009 0.00002 -0.00011 -0.00024 -0.00010 0.00030 -0.00017 0.00014 0.00007 0.00027 -0.00026 -0.00003 -0.00029 0.00022 0.00011 -0.00042 -0.00010 -0.00002 0.00021 0.00029 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00001 -0.00008 -0.00005 0.00007 0.00007 -0.00003 0.00168 0.00168 0.00179 -0.00132 -0.00099 -0.00096 0.00200 0.00209 0.00204 -0.00228 -0.00277 -0.00250 -0.00202 -0.00205 -0.00209 -0.00163 -0.00015 0.00092 0.00088 0.00098 0.00210 0.00202 0.00162 0.00147 0.00139 0.00099 0.00014 -0.00036 0.00064 0.00014 0.00089 -0.00042 0.00035 -0.00096 -0.00059 0.00083 -0.00037 -0.00026 -0.00143 -0.00137 -0.00154 -0.00130 -0.00123 -0.00141 -0.00100 -0.00094 -0.00111 0.00002 0.00040 0.00034 0.00011 0.00049 0.00043 0.00019 0.00057 0.00051 0.00094 0.00064 0.00073 0.00045 0.00015 0.00024 0.00055 0.00025 0.00034 0.00133 0.00159 0.00123 0.00135 0.00161 0.00125 0.00120 0.00145 0.00109 -0.00019 -0.00028 0.00025 0.00015 0.00032 0.00031 -0.00025 -0.00025 -0.00005 -0.00014 0.00006 -0.00003 0.00014 0.00006 0.00015 0.00006 -0.00016 -0.00006 -0.00008 0.00002 0.00006 -0.00004 0.00015 0.00005 2.84128 2.81482 2.75796 1.87264 2.74872 1.89760 2.81273 1.86903 2.59744 2.80566 2.73796 2.68798 2.65917 2.51889 2.68250 2.91439 2.08648 2.92634 2.08799 2.93554 2.09291 2.92209 2.08953 2.07858 2.08915 2.70863 2.65741 2.66473 2.67216 2.06871 2.66930 2.06743 2.68879 2.06998 2.06999 2.08307 2.07759 2.08309 1.90724 1.88403 1.89717 1.92367 1.99493 2.18212 2.26261 1.83556 1.82106 1.92486 1.85304 1.88011 2.04280 1.86694 1.89055 1.87982 1.97144 1.94179 1.80336 1.95197 1.91144 1.95933 2.03984 1.87210 1.79888 1.87959 1.90848 1.82628 1.89723 1.86200 1.99461 1.95091 1.92475 1.92986 1.84128 1.93709 1.93462 1.92107 1.89845 1.84179 2.30600 2.13537 2.08273 2.19933 2.00112 1.92502 2.26058 2.09758 2.03863 2.13887 2.10567 2.05764 2.10080 2.12474 2.12029 2.07951 2.08339 2.11684 2.08586 2.08048 1.91815 1.82595 1.91717 1.94805 1.90701 1.94621 2.31020 0.08094 -1.94129 0.31745 -1.82042 2.38732 3.08815 1.10807 -1.04998 -1.87018 0.20280 2.35169 1.35134 -2.83917 -0.78580 -3.11181 0.03316 -1.04965 3.13994 1.04902 1.73379 -2.42932 -0.30611 -1.31361 0.80647 2.92968 -3.08586 0.06357 -0.01939 3.13004 -0.05770 3.08088 -3.11941 0.01917 3.12847 -0.00987 -0.00349 3.14011 -2.53572 -0.44554 1.60867 1.59030 -2.60271 -0.54850 -0.52056 1.56962 -2.65935 -1.41726 2.65607 0.63963 2.83983 0.62997 -1.38648 0.75744 -1.45242 2.81432 -2.74450 -0.67141 1.53013 -0.58700 1.48609 -2.59555 1.40863 -2.80146 -0.59992 3.08411 1.04844 -1.05260 1.05164 -0.98403 -3.08507 -1.16347 3.08404 0.98300 0.01477 -3.12862 -3.13371 0.00609 3.12833 -0.01763 -0.00432 3.13290 3.13600 -0.00507 -0.00341 3.13870 0.00018 3.14062 -3.13713 0.00331 -0.00062 -3.14088 3.14045 0.00019 0.00230 -3.14063 -3.13814 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000029 0.007870 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.777445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 20 20 8 11 9 27 10 28 12 30 14 20 8 13 14 14 15 9 21 10 22 11 23 12 24 25 26 15 16 17 18 29 19 31 19 32 33 34 35 36 1.5037 1.4894 1.4594 0.991 1.4545 1.0041 1.4883 0.989 1.3745 1.4847 1.4489 1.4224 1.4072 1.3329 1.4195 1.5422 1.1041 1.5487 1.1049 1.5534 1.1075 1.5465 1.1057 1.0999 1.1055 1.4333 1.4062 1.4101 1.4141 1.0947 1.4125 1.094 1.4229 1.0954 1.0954 1.1023 1.0994 1.1023 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 8 9 10 12 14 8 8 13 14 1 1 1 6 6 9 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 12 4 4 4 11 11 25 6 6 15 5 5 6 7 7 13 13 13 18 15 15 19 16 16 19 17 17 18 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 27 28 30 20 13 14 14 15 6 9 21 9 21 21 8 10 22 10 22 22 9 11 23 11 23 23 10 12 24 12 24 24 11 25 26 25 26 26 15 16 16 6 7 7 13 17 17 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 109.286 107.9487 108.6555 110.2289 114.309 125.0218 129.6398 105.1702 104.3395 110.2938 106.1725 107.6933 117.0392 106.9726 108.3377 107.7103 112.9479 111.2494 103.33 111.8388 109.5238 112.2748 116.88 107.2462 103.0778 107.6848 109.3439 104.6231 108.7186 106.6868 114.2998 111.7666 110.2741 110.5966 105.5037 110.9879 110.8335 110.0526 108.7719 105.5262 132.1256 122.3465 119.3323 126.0137 114.6539 110.2962 129.5197 120.1841 116.8056 122.55 120.644 117.8945 120.3642 121.7413 121.4845 119.1467 119.3688 121.284 119.5141 119.2018 109.9015 104.6238 109.8483 111.611 109.2599 111.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 8 8 8 27 27 27 28 28 28 30 30 30 20 20 14 14 14 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 1 1 1 6 6 6 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 9 9 9 23 23 23 1 1 1 10 10 10 24 24 24 6 6 16 16 6 6 15 15 7 7 13 13 13 13 29 29 15 15 31 31 16 16 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 14 14 20 20 20 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 9 21 10 12 24 8 10 22 9 11 23 11 25 26 6 7 34 35 36 1 9 21 1 9 21 15 16 15 16 5 7 5 7 5 6 13 17 2 10 22 2 10 22 2 10 22 3 11 23 3 11 23 3 11 23 1 12 24 1 12 24 1 12 24 4 25 26 4 25 26 4 25 26 7 17 7 17 18 29 18 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 132.2685 4.5417 -111.3303 18.264 -104.246 136.8384 176.8236 63.3679 -60.2767 -107.0228 11.7783 134.885 77.5419 -162.555 -44.9032 -178.2006 1.9089 -60.193 179.8552 60.0482 99.2186 -139.3054 -17.6312 -75.3485 46.1275 167.8017 -176.8151 3.6624 -1.1475 179.33 -3.3568 176.5457 -178.749 1.1536 179.2818 -0.6132 -0.1792 179.93 -145.204 -25.4492 92.2585 91.1915 -149.0537 -31.346 -29.7685 89.9863 -152.306 -81.2039 152.1589 36.6283 162.7038 36.0666 -79.464 43.3873 -83.2499 161.2195 -157.3025 -38.5055 87.6281 -33.6586 85.1384 -148.728 80.6768 -160.5261 -34.3926 176.6301 59.9802 -60.3799 60.1772 -56.4727 -176.8328 -66.7309 176.6192 56.2591 0.8568 -179.2406 -179.5624 0.3402 179.222 -1.0282 -0.2334 179.5164 179.6828 -0.2828 -0.1988 179.8357 0.0023 179.9408 -179.7526 0.1859 -0.0259 -179.9552 179.9392 0.0098 0.1279 -179.9425 -179.8105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 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3.046522 4.459141 5.834885 4.976088 7.408389 5.546466 6.541543 8.894285 8.565760 1.821125 0.000000 5.532020 5.562243 6.235694 6.076926 2.128593 4.014355 2.751798 4.928322 4.841514 5.937932 5.891846 5.272980 4.747298 2.688315 4.114062 6.132580 5.142729 6.839824 6.427173 1.102326 5.841161 3.920419 6.889056 6.961564 4.196947 5.618688 5.854727 6.114338 6.808961 6.989126 5.148845 7.921073 7.290921 1.797732 1.820054 0.000000 0.6234227 0.2171782 0.1896424 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= 226 226 226 227 227 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 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= 11628 NPrTT= 59808 LenC2= 10380 LenP2D= 33555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.968524373379 -988.913085845223 0.055438528156 -989.246779396994 -0.333693551771 -989.265716628663 -0.018937231669 -989.313326352512 -0.047609723849 -989.317606509097 -0.004280156585 -989.318028361326 -0.000421852229 -989.318064128321 -0.000035766995 -989.318067338231 -0.000003209910 -989.318008651997 0.000058686234 -989.318009233610 -0.000000581613 -989.318009173180 0.000000060430 -989.318009383232 -0.000000210053 -989.318009390628 -0.000000007396 -989.318009391583 -0.000000000955 -989.318009391713 -0.000000000130 -989.318009391742 -0.000000000028 -989.318009392 17 9.855398815173e+02 -5.672610557134e+03 2.018633103982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.14216264e-01 -8.23682245e-02 -7.32812248e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007800465 0.009130084 0.022398009 -0.004514687 0.025941759 -0.012415665 0.024848476 -0.015299951 -0.027071233 0.019867134 -0.023410654 -0.005504506 0.001417510 -0.001546076 -0.001070467 -0.019619042 -0.011596552 -0.005403818 0.009971268 0.001751398 -0.000848280 -0.010006982 -0.004414442 -0.004413073 -0.006610330 0.005728076 0.005455158 -0.004637787 0.003085189 0.004394390 0.001950935 0.004995431 0.012183130 -0.012272287 -0.007225990 0.001980381 0.007834306 -0.007354862 -0.007970413 -0.019325508 0.020635522 0.010756101 0.016825627 0.005814887 -0.002230540 0.012503141 0.004996583 -0.001350653 0.004103621 -0.010951457 -0.006533369 -0.011612153 0.003847345 0.005229677 -0.012053431 0.003933775 0.005378654 0.008327731 0.000518086 -0.000681810 0.004026396 -0.011134600 -0.011089758 0.001373308 0.000190683 0.009949495 -0.012020921 -0.003874508 0.002043354 0.005090338 -0.005310711 -0.004314812 0.002912399 0.007599563 0.007299338 -0.004591995 0.002966329 0.002897258 0.003554363 0.001604793 -0.003169620 0.003652765 0.008846587 0.006235431 0.001521856 0.005340155 0.002597571 0.005024045 0.000375982 0.000946422 -0.001834386 -0.003302064 -0.001030748 -0.001918782 0.002777408 0.002016097 -0.003908041 -0.000706286 0.000839907 -0.001170974 -0.004435786 0.000454012 0.001576223 -0.007108561 -0.004168711 -0.002483671 -0.002407135 -0.003786912 0.027071233 0.008999060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.343575350193 -989.343601866685 -0.000026516492 -989.343600964755 0.000000901930 -989.343602454991 -0.000001490237 -989.343602457123 -0.000000002131 -989.343602474400 -0.000000017278 -989.343602474903 -0.000000000502 -989.343602474945 -0.000000000042 -989.343602474906 0.000000000039 -989.343602475 9 9.848664454348e+02 -5.592490105131e+03 1.978974384527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 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 -18.822388 -18.800971 -18.782977 -18.770932 -18.754442 -14.063142 -13.991952 -10.021819 -10.005342 -9.971914 -9.964587 -9.962831 -9.962558 -9.959277 -9.944253 -9.929792 -9.909676 -9.902793 -9.901309 -9.899768 -1.011870 -0.970604 -0.959200 -0.940130 -0.928065 -0.921537 -0.828675 -0.765963 -0.714088 -0.708564 -0.685871 -0.671681 -0.650248 -0.635520 -0.583409 -0.560962 -0.552393 -0.549373 -0.516542 -0.501158 -0.496928 -0.475976 -0.467706 -0.460942 -0.447440 -0.440704 -0.427979 -0.420278 -0.410262 -0.403052 -0.397745 -0.390253 -0.390086 -0.383249 -0.380566 -0.366904 -0.348056 -0.332194 -0.329072 -0.319159 -0.317636 -0.313311 -0.311273 -0.298610 -0.278509 -0.276040 -0.265492 -0.255351 -0.239931 -0.232838 -0.224573 -0.214456 -0.200993 -0.193622 -0.042537 -0.025903 -0.010523 0.009323 0.021288 0.031452 0.058601 0.074138 0.075757 0.083136 0.089090 0.098572 0.103507 0.112947 0.117288 0.125859 0.132550 0.134649 0.136442 0.141652 0.156056 0.160548 0.161590 0.168535 0.171345 0.175484 0.182312 0.188338 0.190453 0.199207 0.205327 0.215601 0.223337 0.230635 0.232001 0.241350 0.247017 0.263521 0.267068 0.270325 0.285321 0.289191 0.290568 0.299066 0.303406 0.310042 0.326150 0.335688 0.340792 0.345157 0.356184 0.363899 0.370842 0.372654 0.374655 0.382828 0.385512 0.389824 0.394752 0.399576 0.405696 0.418781 0.421922 0.425531 0.440269 0.448415 0.456562 0.467331 0.472390 0.479324 0.491379 0.505639 0.518228 0.541656 0.573488 0.578331 0.604280 0.613656 0.616843 0.624272 0.636831 0.643189 0.651593 0.663052 0.666359 0.702803 0.712158 0.719825 0.730572 0.764196 0.779180 0.787958 0.821092 0.832544 0.843853 0.846127 0.864413 0.885014 0.890788 0.907897 0.915468 0.924547 0.937378 0.948231 0.956590 0.976818 0.979480 0.995182 1.011342 1.020326 1.023211 1.035460 1.047850 1.059150 1.075215 1.079783 1.100292 1.112257 1.119627 1.155281 1.173633 1.176204 1.214519 1.257676 1.267727 1.296699 1.304959 1.326446 1.375110 1.418874 1.462669 1.512122 1.560666 1.623003 1.700369 1.758585 1.788378 1.802131 22.299519 22.418086 22.451015 22.499117 22.517813 22.544371 22.583408 22.591246 22.598915 22.638907 22.656834 22.682360 22.778954 31.514561 31.581005 41.441973 41.509103 41.529425 41.541445 41.559443 29.116222 29.119144 29.117345 29.118098 29.117867 22.044178 22.046272 15.955836 15.959113 15.958474 15.958336 15.957619 15.957882 15.958364 15.953544 15.953280 15.955165 15.956478 15.955073 15.956584 2.407724 2.307633 2.476684 2.509579 2.157927 2.532500 2.057247 1.569052 1.895372 1.776321 1.695912 1.681658 1.748323 1.697857 1.599346 1.599621 1.682788 1.697670 1.560176 1.434027 1.382340 1.750634 1.594577 1.590978 1.510875 1.413643 1.468988 1.562190 1.379588 1.379874 1.398357 1.473747 1.373406 1.343777 1.452059 1.543042 1.560339 2.015699 1.767430 1.442743 1.720053 1.457577 1.992103 2.088207 2.016759 2.030461 1.555014 2.178411 2.292363 1.993237 2.168032 2.180143 1.582021 1.572263 1.649947 1.780731 1.720025 1.870322 2.059054 1.752138 1.854715 1.435270 1.845424 1.834862 1.606160 1.637258 1.786724 1.708900 1.743948 1.619398 1.613433 1.453988 1.581994 1.670613 1.415230 1.945359 1.653389 1.668792 1.674730 1.735199 1.999930 1.793113 1.619021 1.886403 1.611019 1.614353 1.631088 1.834206 1.664153 1.908469 1.584043 1.511795 1.749657 1.587615 1.559428 1.784942 1.587660 1.626423 1.722844 1.560597 2.080005 1.504591 1.413620 2.060987 2.074298 1.546113 1.730248 2.010045 1.910819 2.084902 2.043366 2.024723 1.735929 2.160823 2.049594 1.964501 2.103808 2.058444 2.215162 1.817514 1.769690 2.258687 2.349933 1.862130 1.933109 1.917016 2.202452 1.751584 1.922244 2.285482 2.188445 2.510967 2.469110 2.042822 2.726890 2.133693 2.270596 2.414319 2.296719 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85924 0.95286 0.91710 0.96022 1.30274 1.12202 0.20096 0.44912 0.34795 1.13234 0.85946 0.94531 0.91580 1.16785 1.10971 1.16352 0.41515 0.37017 0.36715 1.13230 0.85951 0.93972 0.91361 1.06232 1.16975 1.21983 0.32342 0.36659 0.47846 1.13233 0.85955 0.94110 0.91192 0.97901 1.34337 1.11802 0.25971 0.56165 0.36401 1.13230 0.85940 0.94189 0.89779 1.11622 1.09622 1.22866 0.33215 0.27866 0.40509 1.15914 0.83101 0.82199 0.71680 0.97768 1.00774 1.11785 0.09484 0.16315 0.34471 1.15974 0.83031 0.87907 0.77410 0.89758 1.06928 0.96274 -0.07631 0.29346 0.30462 1.17444 0.81399 0.74761 0.58871 0.84786 0.89234 0.79311 0.02514 0.14270 0.07812 1.17439 0.81403 0.74022 0.57086 0.87558 0.81684 0.87488 0.06443 0.07335 0.15230 1.17442 0.81402 0.73874 0.57644 0.78103 0.94333 0.83151 0.05280 0.21523 0.06239 1.17446 0.81402 0.74547 0.56215 0.71184 0.89832 0.93263 0.06656 0.04406 0.15598 1.17444 0.81413 0.74600 0.63457 0.68308 0.91332 0.98373 0.05567 0.11549 0.28087 1.17432 0.81395 0.76279 0.30549 0.79587 0.93372 0.86890 -0.07765 -0.03062 0.11707 1.17433 0.81422 0.78151 0.21072 0.84698 0.83463 0.85139 0.02157 0.11478 0.14947 1.17433 0.81396 0.76208 0.39560 0.92887 0.84414 0.82838 -0.07230 0.13659 0.19188 1.17433 0.81413 0.74814 0.52431 0.91785 0.89183 0.82350 0.07110 0.16107 0.21143 1.17437 0.81410 0.75187 0.54231 0.90848 0.90195 0.80777 0.07473 0.14439 0.19900 1.17441 0.81417 0.75313 0.53215 0.90421 0.89030 0.80852 0.01140 0.12252 0.22291 1.17441 0.81419 0.75346 0.52472 0.93329 0.87085 0.80163 0.14572 0.02552 0.18548 1.17438 0.81427 0.75325 0.68302 0.98626 0.73123 0.90459 0.19549 0.09083 0.16917 0.51399 0.24931 0.51142 0.19996 0.51474 0.22856 0.51790 0.24517 0.51180 0.20663 0.51385 0.25284 0.48286 0.15500 0.46022 0.16140 0.51429 0.25218 0.48410 0.15456 0.51315 0.24030 0.51575 0.26080 0.51585 0.25923 0.50938 0.24083 0.51319 0.25964 0.50950 0.23963 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 H H H H H H H H H H H H H H H H -0.244666 -0.446478 -0.465512 -0.470670 -0.288395 -0.234917 -0.094596 -0.104008 -0.156882 -0.189919 -0.105507 -0.401305 0.336147 0.200402 -0.003523 -0.337680 -0.318968 -0.233720 -0.229247 -0.502491 0.236702 0.288616 0.256694 0.236927 0.281566 0.233315 0.362131 0.378380 0.233527 0.361333 0.246553 0.223450 0.224919 0.249789 0.227165 0.250869 0.00000 1.12466437e+00 -5.23327982e-01 5.79715404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8586 -1.3302 1.4735 3.4803 -109.1910 -113.5312 -112.8647 -8.2331 7.3326 5.8947 2.6713 -1.6689 -1.0024 -8.2331 7.3326 5.8947 -50.4142 -30.9839 12.9143 -8.7184 -21.7209 84.7236 29.8346 -10.4674 6.9825 -10.6844 -4960.1980 -1427.8372 -769.1836 -206.8896 302.5102 -125.6830 -102.1835 45.5614 -162.6052 -1191.2778 -949.3807 -317.4726 -29.3723 -28.2354 -52.8187 0 -989.3436025 5.206E-9 3.446E-5 1.9860595,-1.2408088,-0.7452507,-6.1210894,5.451625,4.3825634 C01 [X(C13H16N2O5)] 1.1246644 -0.523328 0.5797154 @ -0.000049024 0.000026394 -0.000025190 0.000011035 0.000008650 0.000035259 0.000026014 -0.000134416 -0.000016783 0.000038436 -0.000001420 -0.000068380 -0.000031412 -0.000028430 0.000001305 -0.000033703 -0.000048833 0.000045452 0.000010351 0.000003377 0.000045365 0.000076875 -0.000052143 0.000058178 -0.000046092 0.000080258 -0.000021449 -0.000061864 0.000072933 0.000009563 0.000053334 0.000001605 -0.000008477 -0.000109179 0.000046424 -0.000008308 0.000028934 0.000006966 -0.000064035 -0.000047736 0.000021220 -0.000040275 0.000017979 -0.000022802 -0.000009334 -0.000043691 0.000021443 0.000024435 -0.000004909 -0.000005555 0.000012176 0.000031494 0.000009130 -0.000001122 0.000013036 -0.000009271 -0.000003446 -0.000009537 -0.000024871 0.000027789 -0.000006599 -0.000004598 -0.000029427 0.000059295 0.000007952 0.000020656 -0.000006222 -0.000027597 0.000013864 -0.000014699 -0.000000104 -0.000001719 0.000008244 0.000016537 0.000004900 -0.000006860 -0.000016613 0.000005943 -0.000018991 -0.000024181 -0.000033566 0.000089157 0.000036459 -0.000040040 0.000005030 -0.000003297 -0.000000901 0.000020363 0.000045913 0.000044943 -0.000003777 0.000001280 0.000009994 -0.000002022 -0.000001122 -0.000004055 0.000000915 -0.000002542 0.000000670 -0.000002171 0.000002190 0.000009010 0.000001768 -0.000002679 0.000003099 0.000006227 0.000001744 0.000003907 264.1494999999998 AuxInfo=1/0/N:20,19,18,17,16,12,15,13,11,10,9,8,14,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,13.3,14.2/rA:36OOOOONN2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s8;s3s9;s1s10;s4s11;s6;s5s6s7;s7s13;s13;s15;s16;s17s18;s5;s8;s9;s10;s11;s12;s12;s2;s3;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270857 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,12,15,13,11,10,9,8,14,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,13.3,14.2/rA:36OOOOONN2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s8;s3s9;s1s10;s4s11;s6;s5s6s7;s7s13;s13;s15;s16;s17s18;s5;s8;s9;s10;s11;s12;s12;s2;s3;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15869.inp" -scrdir="/scratch/" chk=000270857-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 000270857 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 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 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 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 2 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 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| 0.000305 0.000060 0.081545 0.028847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.451158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.3057350790 232 544 232 74 74 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 0 264.1494999999998 AuxInfo=1/0/N:20,19,18,17,16,12,15,13,11,10,9,8,14,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,13.3,14.2/rA:36OOOOONN2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s8;s3s9;s1s10;s4s11;s6;s5s6s7;s7s13;s13;s15;s16;s17s18;s5;s8;s9;s10;s11;s12;s12;s2;s3;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619399 0.000000 3.728599 3.191873 0.000000 3.787709 5.284541 2.722149 0.000000 3.426445 4.127184 4.560343 4.394042 0.000000 2.423163 3.266135 4.868462 5.361765 2.400945 0.000000 4.367090 5.136137 6.579327 6.570425 2.412589 2.306907 0.000000 1.503734 2.424353 3.734954 4.570351 3.006749 1.448864 3.707918 0.000000 2.435426 1.459418 2.494291 4.005438 3.062242 2.551268 4.467115 1.542161 0.000000 2.408255 2.508136 1.454468 3.053487 4.011675 3.716824 5.686823 2.424449 1.548675 0.000000 1.489389 3.713355 2.563543 2.495185 3.797594 3.554392 5.378760 2.441092 2.429055 1.553443 0.000000 2.467415 4.644910 2.985906 1.488313 3.349706 4.038552 5.286501 3.368221 3.217862 2.604205 1.546456 0.000000 3.411509 4.190792 6.197260 6.707101 3.553329 1.422433 2.341167 2.547152 3.803770 4.961857 4.750683 5.324876 0.000000 3.258308 4.055953 5.252068 5.344233 1.374515 1.407198 1.332948 2.584725 3.207196 4.375425 4.125866 4.084244 2.247472 0.000000 4.435412 5.201632 7.086570 7.321539 3.521237 2.273601 1.419532 3.680238 4.749791 5.987691 5.697586 5.942413 1.433335 2.174644 0.000000 3.984711 4.649290 6.892388 7.606900 4.901956 2.585380 3.676914 3.201169 4.530540 5.548524 5.386806 6.233493 1.406230 3.638617 2.487725 0.000000 5.675765 6.392469 8.463018 8.696034 4.871742 3.615370 2.559510 4.956002 6.082159 7.324817 7.013617 7.292003 2.464817 3.559089 1.410126 2.894878 0.000000 5.313211 5.938218 8.291048 8.925247 5.922533 3.789043 4.213413 4.590769 5.896736 6.958791 6.750165 7.516042 2.402191 4.571929 2.811281 1.414059 2.471258 0.000000 6.022869 6.687971 8.978258 9.402562 5.911370 4.184048 3.786564 5.303006 6.547917 7.725100 7.449620 7.971649 2.791644 4.542297 2.418152 2.475014 1.412533 1.422858 0.000000 4.821425 5.425741 5.660146 5.150078 1.484723 3.716187 2.783358 4.484814 4.454090 5.344773 5.092564 4.318696 4.628052 2.402892 4.166223 6.030341 5.325913 6.858292 6.566435 0.000000 2.118839 2.438619 4.275906 5.424016 4.038179 2.062094 4.343992 1.104113 2.160726 2.900990 3.097273 4.285645 2.611994 3.413143 3.969635 2.753497 5.063141 4.159270 5.116865 5.496760 0.000000 2.980096 2.125947 2.637429 3.792676 2.305198 2.697825 4.099475 2.206102 1.104933 2.182433 2.855536 3.092845 4.053371 2.829925 4.695721 5.038270 6.074396 6.325546 6.758874 3.548957 3.057200 0.000000 2.820288 2.581907 2.072988 3.910120 4.960720 4.218836 6.378428 2.794074 2.160349 1.107531 2.186228 3.520293 5.276618 5.120756 6.465881 5.593104 7.722197 6.998736 7.932741 6.350258 2.844894 3.059567 0.000000 2.094441 4.484151 3.081773 2.809468 4.859614 4.437056 6.316567 3.261264 3.366345 2.215796 1.105730 2.190709 5.489597 5.116716 6.517772 5.932055 7.766729 7.271433 8.077458 6.124070 3.666608 3.916552 2.409557 0.000000 2.725967 4.373129 3.153548 2.073670 2.363036 3.569040 4.508743 3.202121 2.947839 2.844996 2.193473 1.099937 4.914544 3.314466 5.345943 6.000790 6.723451 7.237597 7.544542 3.257435 4.254682 2.481892 3.899111 3.106065 0.000000 2.719748 5.541358 4.054224 2.148463 3.757352 4.373643 5.403961 3.891217 4.097558 3.549265 2.187720 1.105523 5.503619 4.357506 6.026044 6.383570 7.292495 7.574830 7.969294 4.583419 4.770847 4.007614 4.346912 2.507525 1.792949 0.000000 4.333509 0.990972 2.915769 5.304241 4.573187 4.126966 5.841791 3.286803 2.000822 2.706953 4.125590 4.929826 5.123197 4.735355 6.045588 5.629545 7.253266 6.899006 7.608103 5.750232 3.390765 2.382207 2.797695 4.869907 4.646828 5.926775 0.000000 3.855564 4.009442 1.004148 1.814675 4.465257 5.144327 6.654261 4.132228 3.056072 2.014486 2.526786 2.440149 6.526203 5.335553 7.300050 7.333283 8.700211 8.717322 9.315585 5.417866 4.832215 2.960190 2.805563 3.014369 2.677799 3.479740 3.795567 0.000000 3.763082 4.340680 6.553999 7.464900 5.352856 2.952352 4.538835 3.048953 4.336689 5.163512 5.088388 6.162246 2.198278 4.233865 3.490247 1.094720 3.989509 2.185408 3.466561 6.627423 2.278731 5.055765 5.006969 5.493563 6.088522 6.368890 5.321207 7.076168 0.000000 4.161889 5.966457 3.287197 0.989016 5.254116 6.027808 7.320225 5.151718 4.715124 3.564083 2.830990 2.052110 7.312081 6.113595 7.990972 8.111680 9.335398 9.428017 9.970177 6.024697 5.910834 4.653584 4.230008 2.753781 2.893790 2.350716 6.005613 2.437698 7.892865 0.000000 6.534147 7.241602 9.219372 9.304634 5.282917 4.450414 2.870450 5.855381 6.892746 8.159462 7.816620 7.927878 3.459503 4.093947 2.178317 3.988895 1.094040 3.470339 2.195031 5.442267 6.065154 6.747787 8.639289 8.608484 7.276462 7.883475 8.050198 9.392845 5.083542 9.972993 0.000000 6.003488 6.556293 8.976414 9.715532 6.950165 4.725106 5.308038 5.335694 6.636283 7.608896 7.430279 8.322407 3.399615 5.617892 3.906465 2.169852 3.453773 1.095389 2.180173 7.934225 4.729513 7.176594 7.508494 7.841787 8.132864 8.371374 7.514028 9.457809 2.505591 10.161030 4.365406 0.000000 7.082511 7.719081 10.069726 10.476545 6.934534 5.277866 4.711314 6.390083 7.632628 8.811222 8.523030 9.036533 3.886795 5.576506 3.414661 3.455701 2.172473 2.178360 1.095395 7.489957 6.160114 7.839312 8.991104 9.121734 8.609368 8.992144 8.631241 10.410866 4.355742 11.032560 2.527827 2.494500 0.000000 5.067119 6.238222 6.425549 5.562967 2.129256 4.033224 2.730883 4.935070 5.181687 5.991547 5.478911 4.623357 4.748583 2.690183 4.101032 6.133594 5.122858 6.833013 6.412004 1.102315 5.929023 4.393245 6.977752 6.428363 3.670009 4.625113 6.659404 6.112134 6.814489 6.341017 5.121058 7.914743 7.272288 0.000000 5.154997 5.671401 5.354596 4.650426 2.058478 4.456743 3.854452 4.954044 4.644431 5.311169 5.108558 4.116611 5.530700 3.284212 5.208857 6.912340 6.408554 7.834358 7.621936 1.099411 6.017114 3.639279 6.383110 6.113669 3.046521 4.459141 5.834885 4.976088 7.408389 5.546466 6.541542 8.894285 8.565760 1.821125 0.000000 5.532020 5.562242 6.235695 6.076926 2.128593 4.014355 2.751798 4.928322 4.841515 5.937933 5.891846 5.272980 4.747299 2.688315 4.114062 6.132580 5.142728 6.839824 6.427173 1.102326 5.841161 3.920420 6.889057 6.961564 4.196947 5.618689 5.854728 6.114338 6.808962 6.989126 5.148845 7.921073 7.290921 1.797731 1.820055 0.000000 C13H16N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:20,19,18,17,16,12,15,13,11,10,9,8,14,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,13.3,14.2/rA:36OOOOONN2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s8;s3s9;s1s10;s4s11;s6;s5s6s7;s7s13;s13;s15;s16;s17s18;s5;s8;s9;s10;s11;s12;s12;s2;s3;s16;s4;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6234228 0.2171783 0.1896425 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= 11628 NPrTT= 59808 LenC2= 10380 LenP2D= 33555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.020869071787 -988.972709914718 0.048159157069 -989.278159420306 -0.305449505588 -989.308525184272 -0.030365763966 -989.339487555505 -0.030962371233 -989.343177949059 -0.003690393555 -989.343402078499 -0.000224129439 -989.343427505747 -0.000025427249 -989.343430280597 -0.000002774850 -989.343598998843 -0.000168718246 -989.343599459855 -0.000000461011 -989.343599422232 0.000000037623 -989.343599570966 -0.000000148734 -989.343599579332 -0.000000008366 -989.343599579604 -0.000000000271 -989.343599579639 -0.000000000035 -989.343599579649 -0.000000000010 -989.343599580 17 9.848664483977e+02 -5.592490302087e+03 1.978974519030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 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= 1.17D-14 1.00D-09 XBig12= 3.89D+02 1.26D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.30D+02 2.53D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.05D-01 9.15D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.60D-04 1.31D-03. 84 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.00D-08 3.19D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 6.06D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.37D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.365 16.332 166.922 6.192 7.313 109.416 396.327 27.541 317.815 20.008 23.851 177.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.700S 2018-03-16T12:46:07.000+01:00 -18.82240 -18.80097 -18.78297 -18.77095 -18.75444 -14.06313 -13.99196 -10.02182 -10.00534 -9.97191 -9.96459 -9.96283 -9.96256 -9.95928 -9.94425 -9.92979 -9.90967 -9.90279 -9.90131 -9.89976 -1.01187 -0.97060 -0.95920 -0.94014 -0.92806 -0.92154 -0.82867 -0.76596 -0.71409 -0.70856 -0.68587 -0.67168 -0.65025 -0.63552 -0.58341 -0.56096 -0.55239 -0.54937 -0.51654 -0.50116 -0.49693 -0.47598 -0.46770 -0.46094 -0.44744 -0.44071 -0.42798 -0.42028 -0.41026 -0.40305 -0.39774 -0.39025 -0.39008 -0.38325 -0.38056 -0.36690 -0.34806 -0.33219 -0.32907 -0.31916 -0.31764 -0.31331 -0.31127 -0.29861 -0.27851 -0.27604 -0.26549 -0.25535 -0.23994 -0.23284 -0.22457 -0.21446 -0.20099 -0.19362 -0.04254 -0.02590 -0.01052 0.00932 0.02128 0.03145 0.05860 0.07414 0.07576 0.08313 0.08909 0.09858 0.10351 0.11296 0.11729 0.12586 0.13255 0.13465 0.13644 0.14165 0.15606 0.16055 0.16159 0.16853 0.17135 0.17548 0.18232 0.18834 0.19046 0.19921 0.20533 0.21561 0.22334 0.23064 0.23201 0.24136 0.24701 0.26351 0.26708 0.27033 0.28532 0.28921 0.29060 0.29907 0.30341 0.31004 0.32615 0.33569 0.34082 0.34516 0.35619 0.36391 0.37084 0.37267 0.37465 0.38284 0.38551 0.38983 0.39476 0.39959 0.40570 0.41878 0.42189 0.42554 0.44026 0.44843 0.45658 0.46732 0.47239 0.47932 0.49137 0.50563 0.51823 0.54170 0.57351 0.57833 0.60428 0.61365 0.61684 0.62429 0.63684 0.64319 0.65160 0.66306 0.66637 0.70280 0.71217 0.71983 0.73058 0.76420 0.77919 0.78794 0.82109 0.83255 0.84385 0.84612 0.86441 0.88502 0.89079 0.90789 0.91547 0.92457 0.93738 0.94824 0.95660 0.97682 0.97948 0.99520 1.01135 1.02034 1.02321 1.03546 1.04786 1.05915 1.07522 1.07978 1.10031 1.11225 1.11966 1.15530 1.17364 1.17623 1.21453 1.25767 1.26774 1.29670 1.30495 1.32645 1.37508 1.41886 1.46268 1.51214 1.56066 1.62301 1.70037 1.75862 1.78840 1.80214 22.29952 22.41809 22.45101 22.49912 22.51781 22.54437 22.58341 22.59125 22.59892 22.63891 22.65684 22.68236 22.77896 31.51456 31.58100 41.44197 41.50909 41.52942 41.54145 41.55944 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 H H H H H H H H H H H H H H H H -0.244721 -0.446415 -0.465502 -0.470681 -0.288428 -0.234938 -0.094592 -0.103775 -0.157106 -0.189937 -0.105434 -0.401311 0.336186 0.200413 -0.003542 -0.337657 -0.318971 -0.233741 -0.229231 -0.502470 0.236657 0.288633 0.256668 0.236921 0.281570 0.233307 0.362136 0.378388 0.233506 0.361332 0.246554 0.223452 0.224907 0.249786 0.227166 0.250869 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 O O O O O N N C C C C C C C C C C C C C -0.244721 -0.084279 -0.087114 -0.109349 -0.288428 -0.234938 -0.094592 0.132882 0.131527 0.066731 0.131487 0.113566 0.336186 0.200413 -0.003542 -0.104151 -0.072417 -0.010288 -0.004325 0.225351 0.00000 1.09638470e+00 3.40802620e-01 -7.46269270e-01 2.34365448e+02 1.63315265e+01 1.66922290e+02 6.19168469e+00 7.31284914e+00 1.09416479e+02 -6.4812 -2.8961 -0.0009 -0.0007 -0.0003 8.1623 25.5180 49.6133 52.4534 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 25.4496 49.5944 52.3953 61.1921 87.0402 120.0454 127.3924 156.1164 160.7651 176.9957 192.7759 207.4903 239.9174 255.3470 287.4413 317.8035 327.9101 355.4200 358.2117 371.4042 384.4479 418.0811 434.0406 466.6587 483.8604 529.0775 579.1553 583.4944 612.4205 625.9687 641.9906 662.4800 675.8002 695.1868 749.9022 760.7994 801.2633 837.7712 850.3814 851.8276 863.4177 887.7988 928.5727 930.4268 948.2317 952.4722 972.7728 978.1182 1010.1503 1024.6720 1036.4119 1052.7688 1075.7530 1097.5694 1120.9889 1135.0247 1141.0798 1155.8735 1163.3328 1169.5357 1214.4325 1235.8871 1241.7017 1252.4488 1263.7996 1273.9898 1276.2514 1296.2327 1305.2009 1335.1060 1346.4908 1357.2866 1375.5382 1391.1488 1399.1730 1419.2872 1426.1783 1435.0806 1446.6410 1451.7286 1467.9064 1469.1925 1479.8676 1515.6292 1600.2978 1628.1121 3003.0053 3007.6609 3020.1145 3025.5069 3035.8460 3050.9007 3114.5590 3121.6590 3131.6460 3143.4260 3148.2726 3158.9400 3172.2832 3306.8648 3566.1835 3587.1203 6.0528 6.0174 6.7972 4.6050 3.6277 5.2623 1.2478 2.6787 4.0733 3.2424 4.0480 6.3932 5.7424 3.7081 2.1417 4.2467 1.8153 2.2761 5.4016 2.0081 3.8010 4.2847 3.4711 4.8894 5.8742 5.1576 4.8571 3.9991 4.9046 5.9990 1.6226 5.1971 5.8274 2.3644 1.3649 3.7372 6.7876 4.7953 3.0145 1.5944 5.4157 6.3829 3.8758 1.3990 4.4019 3.0940 1.3034 7.3020 2.0351 1.9601 4.9658 2.3304 3.7916 2.1927 1.2465 2.1453 1.7850 1.3890 1.2747 1.8873 1.3008 1.5996 1.5524 1.6775 2.6509 1.2668 1.2815 1.6413 1.2756 1.6771 1.4735 1.4469 1.2944 1.7413 3.2246 1.3405 1.6612 1.4004 1.0508 3.7241 1.7482 1.4096 1.0787 4.5261 7.2701 7.9191 1.0849 1.0285 1.0710 1.0812 1.0860 1.0856 1.1052 1.1027 1.0854 1.0906 1.1060 1.0956 1.0993 1.0677 1.0660 1.0666 0.0023 0.0087 0.0110 0.0102 0.0162 0.0447 0.0119 0.0385 0.0620 0.0598 0.0886 0.1622 0.1947 0.1425 0.1043 0.2527 0.1150 0.1694 0.4084 0.1632 0.3310 0.4413 0.3853 0.6273 0.8103 0.8506 0.9599 0.8022 1.0838 1.3850 0.3940 1.3439 1.5681 0.6732 0.4522 1.2745 2.5676 1.9830 1.2844 0.6816 2.3787 2.9641 1.9690 0.7136 2.3320 1.6538 0.7267 4.1160 1.2235 1.2125 3.1427 1.5218 2.5852 1.5563 0.9229 1.6284 1.3694 1.0934 1.0164 1.5209 1.1303 1.4395 1.4102 1.5504 2.4946 1.2114 1.2298 1.6249 1.2803 1.7614 1.5740 1.5705 1.4430 1.9855 3.7193 1.5910 1.9907 1.6992 1.2957 4.6243 2.2194 1.7927 1.3919 6.1258 10.9697 12.3679 5.7643 5.4815 5.7554 5.8310 5.8971 5.9537 6.3169 6.3312 6.2714 6.3491 6.4590 6.4417 6.5181 6.8791 7.9876 8.0860 0.4301 0.5890 2.8724 0.6784 6.0576 1.4026 0.1886 5.5561 1.6300 1.6882 3.4504 25.3893 1.7883 20.3742 31.3621 11.0739 101.9671 35.8970 9.7095 49.3094 28.7438 35.9133 20.2168 19.5233 9.7262 2.9814 10.3142 1.0731 6.2658 2.2331 62.3390 46.7671 15.6245 26.8861 96.8058 5.4885 52.1095 46.8262 8.7086 1.1334 31.6731 21.1530 92.7916 4.7382 183.9934 71.4442 0.2096 68.4149 13.2015 21.4986 33.3264 17.2610 93.5745 4.3045 0.0334 2.6101 19.9813 11.7714 1.2236 30.4274 70.8237 2.4632 12.1525 14.5199 74.8739 27.9918 7.0508 7.5555 14.9597 60.6131 8.0466 43.3815 1.1098 100.3293 19.0733 53.6385 78.2900 40.8499 15.0206 110.9577 7.1709 26.0625 9.2086 372.4548 4.8315 24.6169 21.6606 46.4527 30.6877 45.6833 4.7090 24.9051 18.7705 6.0149 0.2625 15.9039 16.3456 22.8159 19.4594 242.6692 18.1593 19.0408 8 8 8 8 8 7 7 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 0.07 0.18 -0.07 -0.12 -0.08 -0.12 -0.05 -0.08 0.08 0.17 -0.05 0.17 -0.01 0.02 -0.15 -0.01 0.01 -0.09 -0.03 0.00 -0.02 0.00 0.04 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