Gaussian 09 GINC-KIMIK2030 CBGUSER 000270413 EM64L-G09RevD.01 17-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 380.18189999999976 0 1 AuxInfo=1/0/N:28,24,25,26,27,16,19,15,20,21,22,23,14,17,18,10,11,12,13,2,5,6,7,8,9,3,4,1/E:(2,3,4,5)(9,10,11,12)(14,15)(16,17)(18,19)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:42OOO1O1O1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s1s14;s2s15;s3s10s12;s4s11s13;s1s5;s6s12;s7s12;s8s13;s9s13;s20;s21s24;s22;s23s26;s19;s14;s15;s16;s16;s10;s11;s2;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7889.inp" -scrdir="/scratch/" chk=000270413.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 000270413 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 R42 R43 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 20 21 22 23 24 24 25 26 26 27 28 28 28 15 19 16 35 17 18 19 20 21 22 23 14 17 33 14 18 34 17 20 21 18 22 23 15 29 16 30 31 32 28 24 25 26 27 25 36 37 27 38 39 40 41 42 1.4479 1.4022 1.4351 0.9861 1.2055 1.2119 1.2038 1.1907 1.2029 1.1908 1.2031 1.4748 1.3989 1.0404 1.4942 1.3923 1.0284 1.4636 1.4679 1.4481 1.4605 1.4701 1.4483 1.5615 1.137 1.5386 1.1182 1.1016 1.1091 1.4792 1.5177 1.5094 1.5174 1.509 1.3364 1.0817 1.0814 1.3361 1.0817 1.0815 1.1147 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 15 16 14 14 17 14 14 18 17 17 20 18 18 22 10 10 10 11 11 15 1 1 1 14 14 16 2 2 2 15 15 31 3 3 10 4 4 11 1 1 5 6 6 12 7 7 12 8 8 13 9 9 13 20 20 25 21 21 24 22 22 27 23 23 26 19 19 19 40 40 41 1 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 19 19 19 15 15 35 35 35 17 17 17 33 33 33 14 14 33 33 18 18 18 34 34 34 14 14 34 34 20 20 21 21 17 17 21 21 17 17 20 20 22 22 23 23 18 18 23 23 18 18 22 22 10 10 10 11 11 11 29 29 29 1 1 1 14 14 14 30 30 30 1 1 1 5 5 5 6 6 12 12 7 7 12 12 8 8 13 13 9 9 13 13 20 20 36 36 22 22 38 38 1 1 1 1 1 2 2 2 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 15 15 15 19 19 16 16 16 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 27 14 16 30 5 28 15 31 32 11 15 29 11 15 29 3 12 3 12 10 15 29 10 15 29 4 13 4 13 3 10 3 10 6 24 6 24 7 25 7 25 4 11 4 11 8 26 8 26 9 27 9 27 1 16 30 1 16 30 1 16 30 2 31 32 2 31 32 2 31 32 40 41 42 40 41 42 25 36 25 36 24 37 24 37 27 38 27 38 26 39 26 39 21 37 21 37 23 39 23 39 -78.1267 159.1064 40.1619 -12.0159 167.1529 -110.4827 13.5728 131.9873 75.3449 -163.5753 -43.9207 -92.9267 28.1531 147.8077 11.8456 -168.3813 179.5351 -0.6918 -144.4018 96.3132 -23.9388 29.2205 -90.0646 149.6835 -4.0862 176.9683 -177.4463 3.6082 29.0574 -150.7267 -145.9465 34.2693 8.7882 -173.326 -175.5248 2.361 -6.9676 173.3935 177.4021 -2.2367 -8.2277 170.7725 168.2692 -12.7305 -7.9118 174.1163 175.0596 -2.9122 6.9544 -174.1223 -176.1395 2.7839 178.9248 -67.1573 60.342 -61.1519 52.766 -179.7347 58.5896 172.5075 -59.9932 179.7073 55.9325 -66.2194 63.6112 -60.1637 177.6844 -62.7048 173.5204 51.3684 -82.9472 158.3892 35.0916 96.0889 -22.5748 -145.8724 176.1559 -3.5925 -1.6169 178.6346 -178.4069 1.5871 1.2045 -178.8015 -175.9115 3.9725 1.971 -178.145 177.3129 -2.8188 -1.5342 178.334 0.2745 -179.7188 179.9894 -0.0038 -0.2954 179.8533 179.836 -0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 15884 LenP2D= 48746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.88D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00275 0.00437 0.00587 0.00700 0.00759 0.00808 0.00847 0.00888 0.00893 0.00970 0.01046 0.01111 0.01258 0.01401 0.01470 0.01644 0.01665 0.01701 0.01909 0.02088 0.02124 0.02134 0.02632 0.03423 0.03756 0.04201 0.04326 0.04385 0.04598 0.04619 0.05067 0.05198 0.05441 0.05823 0.05971 0.06193 0.06758 0.07434 0.07985 0.08126 0.10950 0.13384 0.15231 0.15749 0.15895 0.15958 0.15999 0.16001 0.16010 0.16084 0.16456 0.16581 0.17317 0.18828 0.19165 0.21292 0.22261 0.22521 0.22832 0.23012 0.23405 0.24004 0.24598 0.24798 0.24902 0.24959 0.24997 0.25041 0.25077 0.25093 0.25389 0.25515 0.27648 0.29340 0.29505 0.29656 0.29885 0.30069 0.30248 0.30903 0.31778 0.31958 0.32139 0.32225 0.32788 0.33169 0.33538 0.33694 0.33730 0.34230 0.34672 0.34776 0.34885 0.35773 0.35787 0.35802 0.35815 0.35827 0.36477 0.38475 0.40026 0.41061 0.42765 0.43819 0.45296 0.46619 0.47667 0.50578 0.54109 0.55326 0.57913 0.61425 0.76563 0.97696 1.02168 1.02486 1.02957 1.07388 1.09602 RFO step: Lambda=-2.22566539D-07. 1 2 3 0.00190459 0.00000208 0.00000000 0.00000129 0.00000008 0.00000008 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 R40 R41 R42 R43 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 A69 A70 A71 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 D99 D100 2.79405 2.68327 2.78977 1.86563 2.36835 2.36799 2.35757 2.35150 2.37542 2.35070 2.38356 2.76527 2.60186 1.96026 2.79678 2.59852 1.94920 2.76516 2.74731 2.70862 2.77205 2.75111 2.70132 2.94512 2.08777 2.89580 2.09048 2.09469 2.08989 2.84289 2.84677 2.83442 2.84788 2.82915 2.56768 2.05992 2.05956 2.56803 2.05972 2.05916 2.08999 2.07858 2.08168 2.01979 1.94495 2.08436 2.04151 2.15443 2.10173 2.08399 2.08074 2.15768 2.22020 1.90244 2.16816 2.21596 1.89844 1.91982 1.90432 1.91741 1.96055 1.86912 1.89202 1.89058 1.83190 1.91873 2.00984 1.88334 1.92800 1.84119 1.94730 1.93652 1.92794 1.90314 1.90672 2.18437 2.11566 1.98316 2.19598 2.11310 1.97411 2.12988 1.92530 2.22777 2.22334 2.21474 1.84460 2.20650 2.21329 1.86340 2.22722 2.21181 1.84388 2.20167 2.21047 1.87097 1.90994 2.11378 2.25934 1.90402 2.11795 2.26119 1.91062 2.11320 2.25930 1.90028 2.11986 2.26304 1.87498 1.92073 1.94247 1.90558 1.88531 1.93319 -1.42046 2.70721 0.63359 -0.13238 2.98745 -2.88910 -0.79507 1.33548 1.38444 -2.74079 -0.66887 -1.67852 0.47945 2.55137 0.03091 -3.10673 3.08850 -0.04914 -2.51402 1.64435 -0.43099 0.43063 -1.69418 2.51366 -0.11266 3.02710 -3.05768 0.08208 0.32782 -2.81755 -2.72341 0.41440 0.13474 -3.03958 -3.08294 0.02593 -0.10669 3.03755 3.11446 -0.02449 -0.09983 3.04350 2.99932 -0.14054 -0.09208 3.07362 3.08533 -0.03215 0.08066 -3.07394 -3.09800 0.03058 -3.12975 -1.08553 1.07689 -0.99612 1.04810 -3.07267 1.06573 3.10996 -1.01082 -3.00413 1.17231 -0.92323 1.20193 -0.90482 -3.00036 -0.93675 -3.04350 1.14414 -1.41721 2.79321 0.64329 1.70108 -0.37169 -2.52161 3.09136 -0.03432 -0.01772 3.13978 -3.12565 0.00889 0.01328 -3.13537 -3.09586 0.03481 0.02190 -3.13061 3.11172 -0.02501 -0.01677 3.12968 0.00291 -3.13086 3.12686 -0.00691 -0.00345 3.13275 -3.13293 0.00327 -0.00005 0.00006 0.00005 0.00001 -0.00007 0.00001 -0.00017 -0.00003 0.00006 -0.00002 0.00005 0.00002 0.00004 -0.00001 0.00007 0.00001 0.00001 0.00003 0.00004 0.00008 0.00004 0.00003 0.00007 -0.00004 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00006 -0.00003 0.00009 -0.00002 -0.00003 0.00006 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 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-0.00049 -0.00050 -0.00061 -0.00053 -0.00055 -0.00020 0.00000 -0.00001 -0.00027 -0.00007 -0.00007 -0.00019 0.00001 0.00001 0.00110 0.00102 0.00104 0.00094 0.00085 0.00088 0.00047 0.00036 0.00002 -0.00009 0.00005 0.00010 -0.00001 0.00004 -0.00030 -0.00023 -0.00003 0.00004 0.00018 -0.00008 0.00035 0.00009 -0.00001 -0.00006 0.00012 0.00006 -0.00019 0.00009 -0.00027 0.00002 -0.00008 0.00012 0.00000 0.00003 -0.00007 0.00002 -0.00015 -0.00006 0.00006 -0.00003 0.00002 0.00006 0.00015 0.00001 0.00015 0.00001 0.00000 0.00008 0.00023 0.00009 -0.00002 0.00009 0.00012 -0.00003 0.00001 -0.00019 0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00004 -0.00033 0.00033 0.00010 -0.00002 -0.00009 0.00012 -0.00008 0.00024 -0.00012 0.00005 -0.00006 0.00002 -0.00016 0.00022 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00006 0.00007 -0.00028 0.00000 0.00038 -0.00012 -0.00013 0.00013 -0.00025 -0.00018 0.00042 -0.00001 -0.00003 0.00003 0.00006 -0.00020 0.00014 0.00014 -0.00011 -0.00001 0.00015 -0.00024 0.00010 0.00010 -0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00006 -0.00011 0.00005 -0.00003 -0.00004 0.00007 0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00010 0.00010 0.00001 -0.00001 -0.00010 -0.00009 0.00013 0.00014 0.00005 0.00011 -0.00002 -0.00202 -0.00234 -0.00191 0.00102 0.00104 0.00115 -0.00032 -0.00031 -0.00020 -0.00135 -0.00057 0.00009 0.00087 -0.00004 -0.00019 -0.00012 0.00002 -0.00014 -0.00006 0.00013 -0.00033 0.00010 -0.00037 -0.00218 -0.00293 -0.00285 -0.00359 -0.00111 -0.00058 -0.00053 0.00000 0.00057 0.00059 -0.00001 0.00000 -0.00050 -0.00006 -0.00007 0.00037 0.00104 0.00061 0.00068 0.00026 -0.00056 -0.00080 -0.00019 -0.00043 -0.00053 -0.00051 -0.00047 -0.00060 -0.00057 -0.00054 -0.00067 -0.00065 -0.00061 -0.00051 -0.00028 -0.00028 -0.00052 -0.00029 -0.00029 -0.00048 -0.00025 -0.00025 0.00130 0.00120 0.00124 0.00116 0.00106 0.00109 0.00053 0.00041 0.00000 -0.00012 0.00001 0.00007 0.00000 0.00005 -0.00039 -0.00039 0.00003 0.00003 0.00022 -0.00008 0.00046 0.00015 0.00000 -0.00006 0.00013 0.00007 -0.00030 0.00004 -0.00030 0.00004 2.79397 2.68339 2.78977 1.86566 2.36828 2.36802 2.35742 2.35144 2.37549 2.35067 2.38358 2.76533 2.60201 1.96027 2.79694 2.59853 1.94919 2.76524 2.74753 2.70871 2.77203 2.75120 2.70144 2.94509 2.08778 2.89561 2.09051 2.09466 2.08992 2.84287 2.84680 2.83440 2.84791 2.82917 2.56766 2.05992 2.05955 2.56804 2.05972 2.05916 2.09000 2.07858 2.08168 2.01990 1.94492 2.08403 2.04184 2.15454 2.10171 2.08390 2.08086 2.15761 2.22044 1.90232 2.16821 2.21590 1.89845 1.91966 1.90454 1.91744 1.96053 1.86908 1.89199 1.89058 1.83193 1.91871 2.00982 1.88329 1.92806 1.84091 1.94730 1.93690 1.92781 1.90301 1.90684 2.18412 2.11547 1.98358 2.19597 2.11307 1.97414 2.12994 1.92510 2.22790 2.22348 2.21463 1.84459 2.20664 2.21304 1.86350 2.22731 2.21178 1.84383 2.20167 2.21048 1.87095 1.91000 2.11367 2.25939 1.90399 2.11791 2.26126 1.91069 2.11318 2.25925 1.90028 2.11989 2.26301 1.87507 1.92083 1.94248 1.90557 1.88520 1.93310 -1.42032 2.70734 0.63364 -0.13227 2.98743 -2.89113 -0.79741 1.33357 1.38546 -2.73975 -0.66772 -1.67884 0.47914 2.55117 0.02955 -3.10731 3.08859 -0.04827 -2.51406 1.64415 -0.43111 0.43065 -1.69432 2.51360 -0.11253 3.02677 -3.05758 0.08171 0.32564 -2.82048 -2.72626 0.41081 0.13363 -3.04016 -3.08347 0.02592 -0.10612 3.03814 3.11445 -0.02448 -0.10033 3.04344 2.99924 -0.14018 -0.09104 3.07423 3.08601 -0.03190 0.08010 -3.07474 -3.09819 0.03016 -3.13029 -1.08603 1.07641 -0.99672 1.04753 -3.07321 1.06506 3.10931 -1.01143 -3.00464 1.17203 -0.92351 1.20142 -0.90510 -3.00065 -0.93723 -3.04375 1.14389 -1.41591 2.79441 0.64452 1.70224 -0.37063 -2.52051 3.09189 -0.03391 -0.01772 3.13967 -3.12563 0.00895 0.01328 -3.13532 -3.09625 0.03442 0.02193 -3.13058 3.11194 -0.02509 -0.01631 3.12983 0.00291 -3.13092 3.12699 -0.00684 -0.00375 3.13279 -3.13323 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000025 0.009417 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224546e-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 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 20 21 22 23 24 24 25 26 26 27 28 28 28 15 19 16 35 17 18 19 20 21 22 23 14 17 33 14 18 34 17 20 21 18 22 23 15 29 16 30 31 32 28 24 25 26 27 25 36 37 27 38 39 40 41 42 1.4785 1.4199 1.4763 0.9872 1.2533 1.2531 1.2476 1.2444 1.257 1.2439 1.2613 1.4633 1.3768 1.0373 1.48 1.3751 1.0315 1.4633 1.4538 1.4333 1.4669 1.4558 1.4295 1.5585 1.1048 1.5324 1.1062 1.1085 1.1059 1.5044 1.5064 1.4999 1.507 1.4971 1.3588 1.0901 1.0899 1.3589 1.09 1.0897 1.106 1.0999 1.1016 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 15 16 14 14 17 14 14 18 17 17 20 18 18 22 10 10 10 11 11 15 1 1 1 14 14 16 2 2 2 15 15 31 3 3 10 4 4 11 1 1 5 6 6 12 7 7 12 8 8 13 9 9 13 20 20 25 21 21 24 22 22 27 23 23 26 19 19 19 40 40 41 1 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 35 17 33 33 18 34 34 20 21 21 22 23 23 11 15 29 15 29 29 14 16 30 16 30 30 15 31 32 31 32 32 10 12 12 11 13 13 5 28 28 12 24 24 12 25 25 13 26 26 13 27 27 25 36 36 24 37 37 27 38 38 26 39 39 40 41 42 41 42 42 115.7253 111.4377 119.4251 116.97 123.44 120.4205 119.4038 119.2178 123.626 127.2081 109.0019 124.2262 126.9654 108.7724 109.9975 109.1095 109.8596 112.3311 107.0926 108.4047 108.3224 104.9604 109.9353 115.1552 107.9077 110.466 105.4925 111.5722 110.9544 110.4626 109.0419 109.2468 125.155 121.2181 113.6265 125.8201 121.0716 113.1082 122.033 110.3118 127.6416 127.3877 126.8953 105.6876 126.4229 126.812 106.7649 127.6101 126.7273 105.6468 126.1462 126.6506 107.1985 109.4314 121.1104 129.4506 109.0924 121.3496 129.5565 109.4705 121.0777 129.4483 108.8782 121.4588 129.6624 107.4282 110.0496 111.2952 109.1817 108.0201 110.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D99 19 19 19 15 15 35 35 35 17 17 17 33 33 33 14 14 33 33 18 18 18 34 34 34 14 14 34 34 20 20 21 21 17 17 21 21 17 17 20 20 22 22 23 23 18 18 23 23 18 18 22 22 10 10 10 11 11 11 29 29 29 1 1 1 14 14 14 30 30 30 1 1 1 5 5 5 6 6 12 12 7 7 12 12 8 8 13 13 9 9 13 13 20 20 36 36 22 22 38 1 1 1 1 1 2 2 2 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 15 15 15 19 19 16 16 16 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 14 16 30 5 28 15 31 32 11 15 29 11 15 29 3 12 3 12 10 15 29 10 15 29 4 13 4 13 3 10 3 10 6 24 6 24 7 25 7 25 4 11 4 11 8 26 8 26 9 27 9 27 1 16 30 1 16 30 1 16 30 2 31 32 2 31 32 2 31 32 40 41 42 40 41 42 25 36 25 36 24 37 24 37 27 38 27 38 26 39 26 39 21 37 21 37 23 39 23 -81.3862 155.1116 36.3019 -7.5846 171.1683 -165.5335 -45.5539 76.5175 79.3224 -157.0355 -38.3232 -96.172 27.4702 146.1825 1.7709 -178.0027 176.9579 -2.8157 -144.0428 94.2142 -24.6941 24.6735 -97.0695 144.0222 -6.4551 173.44 -175.1922 4.7029 18.7827 -161.4337 -156.0399 23.7437 7.7199 -174.1551 -176.6395 1.4855 -6.1129 174.0389 178.4452 -1.403 -5.7198 174.3795 171.8481 -8.0526 -5.276 176.1056 176.7763 -1.8421 4.6216 -176.1239 -177.5021 1.7524 -179.3216 -62.196 61.7011 -57.0737 60.0519 -176.051 61.0617 178.1873 -57.9155 -172.1238 67.1683 -52.8974 68.8657 -51.8422 -171.9079 -53.6718 -174.3796 65.5546 -81.2 160.039 36.8576 97.4649 -21.2961 -144.4775 177.1218 -1.9665 -1.0154 179.8963 -179.0863 0.5091 0.7611 -179.6436 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 380.18189999999976 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5.454786 1.466906 2.478335 3.376339 4.130501 4.098741 0.000000 1.419924 4.776491 5.414742 3.100882 1.247573 7.918230 6.986004 5.531452 6.353144 4.442711 3.778379 6.658135 5.045519 3.152699 2.454553 3.669643 5.361569 3.725001 0.000000 7.372287 5.797812 2.944761 7.034588 7.268752 1.244361 3.568038 9.188938 6.481825 3.728930 5.619980 1.453812 7.283159 5.000153 6.113772 6.626441 2.571142 6.545203 7.767674 0.000000 6.546044 4.033494 3.683220 6.908477 7.054441 3.556808 1.257019 9.059822 5.553035 2.926263 4.922460 1.433340 6.842671 4.372002 5.139733 5.127459 2.594643 6.161277 7.310562 2.350533 0.000000 5.310974 7.309535 5.881261 2.937569 6.546587 8.628491 8.047560 1.243936 3.566867 6.061985 3.749892 7.582685 1.455824 5.047986 5.830727 6.334348 6.336969 2.583326 5.741495 8.528619 8.252866 0.000000 5.282346 6.003484 5.074043 3.704524 6.865219 7.574016 6.233820 3.552696 1.261328 4.905974 2.873753 6.161155 1.429475 4.338694 5.255230 5.363924 5.190554 2.591734 6.153514 7.198916 6.541728 2.345684 0.000000 8.425992 6.264816 4.357328 8.329233 8.484364 2.463456 3.538689 10.415449 7.199492 4.704082 6.675068 2.359515 8.359794 6.102218 7.069270 7.318897 3.773654 7.719560 8.952392 1.506445 2.330064 9.656202 8.079687 0.000000 8.020946 5.405437 4.671406 8.267680 8.377824 3.535424 2.467649 10.349900 6.737118 4.363793 6.348889 2.354666 8.142277 5.816470 6.605220 6.585992 3.783798 7.534763 8.725871 2.340407 1.499913 9.517039 7.750899 1.358756 0.000000 6.557961 8.096683 6.725461 4.371650 7.962028 9.284870 8.530241 2.461837 3.537435 6.936011 4.696634 8.217906 2.360940 6.117329 6.948798 7.229180 7.131664 3.782986 7.140957 9.120307 8.759364 1.507034 2.324793 10.114919 9.929546 0.000000 6.543812 7.447998 6.334819 4.698309 8.115362 8.737214 7.600371 3.535345 2.467138 6.385098 4.325103 7.498823 2.355919 5.793854 6.676999 6.758172 6.574178 3.788117 7.336347 8.431377 7.878667 2.341613 1.497121 9.280996 8.996970 1.358946 0.000000 2.400498 6.038463 6.518881 3.289281 2.472260 9.159801 8.309417 5.045565 6.882370 5.750824 4.586544 7.979843 5.194198 4.353007 3.762348 4.762135 6.616600 4.121054 1.504390 9.074860 8.661000 5.525256 6.436619 10.304150 10.094983 6.953629 7.393058 0.000000 2.696661 4.003184 2.565814 2.488360 2.737855 5.209428 4.936907 5.293740 4.719954 2.111943 2.090965 4.036759 3.958998 1.104802 2.176404 3.532187 2.624535 2.549654 2.860204 5.075504 4.940306 5.062955 4.780585 6.349564 6.287176 6.274604 6.145452 4.025015 0.000000 2.127254 2.589110 4.450687 4.296389 2.397318 6.441156 4.764675 7.011837 5.954442 2.700610 3.451651 4.796279 5.622838 2.170918 1.106232 2.181152 3.850576 4.276444 2.585478 6.006263 5.168051 6.787164 6.272947 6.949685 6.547556 7.958368 7.709325 4.052901 2.466934 0.000000 2.695373 2.147422 5.361499 4.431946 4.770611 7.632287 4.455876 6.233432 3.996333 3.345291 2.729347 5.457703 4.387211 2.815483 2.182786 1.108460 4.637338 3.701970 4.100176 6.902683 5.349052 5.627860 4.510250 7.580445 6.816025 6.380150 5.842537 4.964980 3.815494 3.100940 0.000000 2.550848 2.137810 6.228368 5.273466 4.264764 8.306206 5.184349 7.363374 5.774171 4.068739 4.043057 6.205829 5.850234 3.540411 2.162665 1.105921 5.444139 4.907130 3.731204 7.607370 6.078044 6.986142 6.204327 8.266201 7.498015 7.915169 7.527029 4.689734 4.326278 2.543366 1.805528 0.000000 3.993978 1.900891 3.271104 4.968386 4.784569 4.818684 2.127258 7.373142 4.590686 1.037325 3.003082 2.579573 5.302080 2.143404 2.565238 2.648712 2.132099 4.327157 4.864543 4.003860 2.594575 6.725421 5.366430 4.684712 4.071084 7.515942 6.853560 6.211528 2.977009 2.732526 3.044115 3.636933 0.000000 3.694166 3.701529 3.532056 3.238520 5.215070 6.048969 4.147212 4.815234 1.900062 2.576238 1.031470 4.229311 2.496654 2.180203 3.139043 3.273942 3.213065 2.083136 4.720978 5.501728 4.551837 3.951167 2.432967 6.389410 5.942420 4.586619 3.928710 5.518384 2.966437 4.076861 2.688891 4.285559 2.957039 0.000000 4.417229 0.987250 5.737215 6.324053 5.873040 7.195616 3.063104 8.396388 5.300502 3.441865 4.302022 4.830594 6.324000 3.844717 3.271025 2.054129 4.628672 5.580267 5.626867 6.220404 4.197223 7.697669 6.186823 6.493317 5.475449 8.335347 7.570596 6.802936 4.867844 3.557112 2.370431 2.540302 2.525299 4.039270 0.000000 9.463538 7.330081 5.189074 9.263729 9.404325 2.817599 4.578261 11.300576 8.144369 5.754748 7.697414 3.392317 9.297919 7.130160 8.117992 8.399971 4.752499 8.689065 9.930964 2.270360 3.400758 10.551312 9.002394 1.090060 2.217364 10.972277 10.142636 11.279849 7.306172 7.956454 8.670355 9.336799 5.764045 7.417903 7.545990 0.000000 8.722958 5.785278 5.713081 9.149746 9.209776 4.574898 2.821150 11.175220 7.297517 5.184105 7.115940 3.384792 8.896180 6.629105 7.285439 7.068536 4.767691 8.352516 9.514759 3.410942 2.266828 10.289313 8.394191 2.218152 1.089873 10.620666 9.607390 10.890499 7.195572 7.235227 7.274771 7.918938 4.729259 6.622104 5.685724 2.745474 0.000000 7.466675 9.161466 7.693674 5.200585 8.810853 10.215017 9.608722 2.814468 4.577123 8.005055 5.754647 9.254621 3.393652 7.154315 7.956350 8.251363 8.166503 4.763162 7.966407 10.106371 9.819681 2.270458 3.395635 11.110065 10.961178 1.089956 2.217426 7.626148 7.250701 8.959301 7.394317 8.890011 8.600969 5.675384 9.393240 11.937575 11.652036 0.000000 7.440073 7.970234 6.988269 5.745656 9.087126 9.183384 7.872378 4.574787 2.820038 7.015074 5.130290 7.921941 3.385201 6.585277 7.469287 7.399226 7.155778 4.769500 8.315823 8.811430 8.170993 3.412206 2.265279 9.522724 9.188088 2.219090 1.089661 8.418985 7.021020 8.505721 6.432813 8.179228 7.396199 4.568214 7.976499 10.345686 9.710407 2.746976 0.000000 2.806929 6.413776 6.216522 2.531990 3.017872 8.969824 8.400775 4.016892 6.391175 5.757848 4.270324 7.906783 4.451049 4.312120 4.094358 5.142798 6.480382 3.507305 2.117318 8.953315 8.678759 4.604204 5.786017 10.239169 10.100624 6.065452 6.625703 1.105976 3.899177 4.549760 5.164676 5.260860 6.347693 5.207957 7.159362 11.197356 10.939138 6.685563 7.684311 0.000000 3.326431 6.853238 7.155061 4.113252 2.670026 9.670514 9.126293 5.785501 7.927371 6.524039 5.561616 8.666946 6.166730 5.185701 4.580704 5.649848 7.316688 5.074761 2.146543 9.678107 9.413132 6.401144 7.455887 10.944166 10.808367 7.858519 8.379081 1.099935 4.713838 4.657760 5.964602 5.498819 7.004063 6.526690 7.659865 11.883191 11.629189 8.470505 9.423830 1.797898 0.000000 2.527217 6.054092 7.215612 3.856576 3.284712 9.897677 8.554158 5.252267 6.941768 6.189686 4.879366 8.512332 5.373700 4.798176 3.994908 4.665562 7.191163 4.471352 2.163417 9.702678 9.048584 5.672848 6.512794 10.852510 10.519640 6.998264 7.408753 1.101579 4.699095 4.404931 4.763570 4.414123 6.516940 5.699014 6.708014 11.866068 11.243474 7.644206 8.388887 1.786179 1.811748 0.000000 0.2231403 0.1183160 0.0968142 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= 295 295 295 295 295 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 15810 LenP2D= 48417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.81D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 294 294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1473.53356368846 -1473.53202122568 0.001542462788 -1471.34765819187 2.184363033804 -1473.53002524903 -2.182367057160 -1474.00804458148 -0.478019332451 -1473.96907153114 0.038973050345 -1474.19892668400 -0.229855152861 -1474.24400552771 -0.045078843708 -1474.25207642477 -0.008070897061 -1474.25310891431 -0.001032489544 -1474.25316784910 -0.000058934785 -1474.25318837792 -0.000020528825 -1474.25320338240 -0.000015004475 -1474.25321414279 -0.000010760395 -1474.25329437601 -0.000080233220 -1474.25329611375 -0.000001737743 -1474.25328995723 0.000006156524 -1474.25329970721 -0.000009749984 -1474.25329991660 -0.000000209386 -1474.25329992831 -0.000000011705 -1474.25329992876 -0.000000000450 -1474.25329992895 -0.000000000197 -1474.25329992897 -0.000000000015 -1474.25329993 23 1.469206618852e+03 -8.886239171175e+03 3.226566985991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40580083e-01 -2.59197401e+00 -2.16750980e+00 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 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018368874 -0.004969234 -0.009885901 -0.021905662 -0.020284442 -0.007966516 0.023122618 0.000112221 0.065748126 0.006172514 0.049106030 0.038340498 -0.053042169 0.029347590 0.036258334 -0.019209434 0.024572881 0.076159677 0.045272960 0.006223692 -0.066724735 0.037749401 0.061999487 0.037650261 -0.061008355 -0.028626357 -0.044340544 -0.003643886 -0.006378546 0.002744494 0.000221246 0.005185397 0.005267419 -0.005090539 -0.002100568 -0.007854610 -0.000849038 -0.008563679 -0.003743424 -0.007694827 -0.002954314 0.005240418 -0.001705465 0.004640492 0.000490004 0.001351500 0.014062521 -0.000436161 -0.017051460 0.006959114 -0.065113656 -0.010003010 -0.044870015 -0.038977535 0.040534225 -0.021849743 -0.029281877 0.025718351 -0.022761619 -0.080472623 -0.043872830 -0.002664752 0.071265102 -0.042293330 -0.062906585 -0.040298060 0.061463354 0.035779867 0.046575821 -0.005961255 0.004701749 0.022128675 0.013366414 0.000868961 -0.018709927 0.010639225 0.016571259 0.012413366 -0.018162816 -0.009165797 -0.011858443 0.020606048 0.008016261 0.013136220 0.000491855 -0.009830131 -0.017344339 0.002933445 -0.007399338 -0.000701833 0.004358232 0.001119798 0.003104045 0.006070423 0.000650464 0.006662962 0.002920148 0.003338618 0.009194240 0.003474656 -0.000786271 0.004276556 -0.003221698 -0.003524253 -0.003843747 -0.005961298 -0.003352630 0.000748914 -0.003223579 -0.004131126 -0.004355887 0.006081395 -0.002705759 0.001246889 0.002235816 -0.006073192 -0.001643642 -0.004652241 0.002348377 -0.003144977 -0.001851296 0.001272143 0.000823312 -0.002748512 -0.000978571 -0.002776898 0.080472623 0.026213596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1474.29047927911 -1474.29050719356 -0.000027914460 -1474.29050663912 0.000000554444 -1474.29050737148 -0.000000732362 -1474.29050743798 -0.000000066497 -1474.29050746445 -0.000000026472 -1474.29050746844 -0.000000003987 -1474.29050746863 -0.000000000196 -1474.29050746864 -0.000000000006 -1474.29050746864 -0.000000000004 -1474.29050747 10 1.467948228402e+03 -8.841142532125e+03 3.205059655896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809363 -18.808072 -18.800056 -18.799625 -18.792992 -18.792480 -18.761795 -18.755241 -18.752464 -14.086715 -14.079534 -14.038936 -14.035225 -10.063122 -10.056160 -10.055746 -10.055354 -10.050828 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0.097200 0.098925 0.100974 0.106661 0.112777 0.117398 0.118402 0.122242 0.125633 0.126714 0.134034 0.137262 0.142719 0.152320 0.153737 0.159445 0.164852 0.173018 0.180137 0.184339 0.189315 0.196011 0.203049 0.204566 0.207596 0.212954 0.217197 0.225250 0.236318 0.239713 0.249313 0.256805 0.264134 0.270899 0.274542 0.277312 0.282036 0.286019 0.291604 0.296298 0.300008 0.301410 0.306920 0.308193 0.314258 0.316924 0.323498 0.326969 0.339474 0.344314 0.348486 0.349987 0.355228 0.358120 0.361145 0.369655 0.374361 0.379302 0.381825 0.392753 0.399155 0.412934 0.423342 0.424810 0.427521 0.433498 0.438356 0.444593 0.447541 0.453741 0.460125 0.477425 0.485265 0.492283 0.495302 0.502717 0.520369 0.527617 0.540385 0.557907 0.577748 0.591595 0.604307 0.608383 0.612124 0.616897 0.631338 0.637992 0.644310 0.647971 0.659815 0.668195 0.672728 0.698398 0.714539 0.719647 0.726225 0.728082 0.735939 0.737440 0.750289 0.756325 0.762222 0.768442 0.774677 0.782437 0.798574 0.806345 0.813902 0.831037 0.837653 0.845241 0.858045 0.860233 0.867262 0.881951 0.890693 0.903025 0.911033 0.920974 0.924188 0.944300 0.945867 0.960579 0.967981 0.975278 0.979136 0.991174 1.010886 1.016584 1.028334 1.040691 1.085569 1.099982 1.105688 1.109434 1.122544 1.124527 1.133917 1.151160 1.173137 1.180953 1.230923 1.255927 1.283792 1.307321 1.309341 1.318926 1.338840 1.361242 1.402158 1.452182 1.541005 1.623195 1.635523 1.647425 1.652289 1.666394 1.707714 1.726633 1.743315 1.799062 22.254957 22.270459 22.375994 22.396518 22.399563 22.406204 22.407911 22.459457 22.465440 22.471679 22.585748 22.615323 22.623221 22.643024 22.647988 31.448699 31.457231 31.513514 31.524648 41.455821 41.488583 41.500977 41.502448 41.510979 41.518422 41.528420 41.547504 41.572480 29.116862 29.115687 29.116788 29.116430 29.116475 29.118871 29.116842 29.116494 29.116887 22.044244 22.044215 22.043886 22.043789 15.957287 15.957406 15.957350 15.959094 15.958919 15.957388 15.957988 15.959237 15.957691 15.953477 15.958642 15.954871 15.953396 15.954994 15.954485 2.371030 2.368409 2.460974 2.663206 2.668090 2.521120 2.566127 2.542588 2.793701 2.215352 2.209992 2.068961 2.108278 1.720762 1.772499 1.738286 1.630142 1.662353 1.955787 1.952420 1.753369 1.694331 1.593533 1.603081 1.760476 1.468810 1.645427 1.566061 1.558075 1.732453 1.671742 1.769051 1.499331 1.336495 1.356466 1.575337 1.383149 1.536203 1.689913 1.664989 1.774383 2.103984 2.153462 1.579240 1.660493 2.215984 1.657855 2.058801 1.753289 2.027097 1.839010 1.858241 2.357523 1.584198 1.665357 1.388956 1.669219 2.188516 1.986543 1.650508 1.603468 2.369256 1.973617 2.298362 2.111190 2.318181 2.393616 2.185096 2.413879 2.238704 2.190817 2.462499 2.372280 2.442426 1.952472 1.946862 2.216342 2.224977 2.253932 1.842529 1.846426 1.901202 2.357403 2.462641 2.081212 2.385033 1.896608 1.829912 1.850426 1.760433 1.475297 1.889812 1.760221 1.981985 1.737285 1.603733 1.469612 1.474322 1.522436 1.761615 1.934761 1.839103 1.831443 1.614986 1.994768 1.972577 1.609431 1.696653 1.554411 1.762311 1.968054 1.994668 1.983141 1.594811 2.121347 1.771512 1.365574 1.627858 1.821305 1.776713 1.522280 1.396794 1.592040 1.533896 1.431225 1.621449 1.692324 1.924951 1.684981 1.871799 1.753552 1.656609 1.891049 1.723705 1.848350 1.848141 1.597163 1.799553 2.180570 1.671462 1.953286 2.062060 2.231901 1.695398 2.284527 1.647665 1.825488 1.757934 1.923671 1.887315 2.462869 1.868015 2.160748 1.973179 2.325683 2.416374 2.520588 2.557154 1.985991 1.960909 2.231819 3.285381 3.236044 3.170977 3.101067 3.353236 2.135231 2.551926 2.029197 2.188268 2.257330 2.464043 2.481005 2.689486 3.006395 2.580845 2.489601 2.400046 2.370337 2.244523 2.356936 2.304714 2.232256 2.604836 2.583289 2.502169 2.279656 2.394266 2.582566 2.474791 2.647831 2.581580 2.614725 2.715543 2.567620 2.553067 2.713863 2.662845 2.806998 2.923659 2.766049 2.815590 2.871494 2.937029 2.894372 2.766273 2.659790 2.678931 2.935754 2.768430 2.816348 2.821945 2.944303 2.951918 2.774889 2.980014 2.916534 2.770234 3.008079 2.951758 2.998817 2.913681 2.759762 2.819193 2.766309 2.805906 2.707220 2.777024 3.199314 2.888839 2.948927 2.798258 3.015746 3.054120 2.763359 2.788527 2.789432 3.196688 3.144073 4.006693 3.974899 4.204235 4.072571 5.129674 5.077118 5.110348 5.142783 5.139650 5.089700 4.858469 4.973542 5.209781 57.408727 57.408402 57.401790 57.399870 57.409865 57.407129 57.399890 57.384061 57.383536 57.408490 57.397394 57.383046 57.387410 57.391281 57.391383 80.075480 80.075491 80.074180 80.072396 105.851168 105.844025 105.843799 105.844109 105.844193 105.844788 105.846828 105.844351 105.841620 1.467948228402D+03 PT27592.400S 2018-03-17T03:56:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.269486 -0.450645 -0.166156 -0.212754 -0.200102 -0.091366 -0.186466 -0.087579 -0.176443 -0.434383 -0.418547 -0.372110 -0.373397 -0.118331 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85926 0.94978 0.91322 1.12455 1.11589 1.17120 0.33643 0.31170 0.36407 1.13231 0.85957 0.93831 0.91817 1.07584 1.23085 1.14228 0.36747 0.43066 0.38633 1.13254 0.85913 0.97788 0.85805 1.18327 1.13833 1.05486 0.38405 0.39435 0.22822 1.13251 0.85915 0.97291 0.86789 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0.22109 0.14868 1.17446 0.81434 0.79144 0.14098 0.81393 0.80764 0.87738 0.10132 0.13588 0.05057 1.17446 0.81434 0.79378 0.11682 0.83641 0.83105 0.82861 0.08923 0.03595 0.10520 1.17473 0.81395 0.81813 0.21926 0.92085 0.74921 0.73854 0.02934 0.10443 0.11100 1.17459 0.81410 0.80008 0.23412 0.82322 0.78692 0.86460 0.10518 0.13784 0.05842 1.17458 0.81410 0.80022 0.24012 0.85589 0.78733 0.83396 0.10066 0.13111 0.07762 1.17459 0.81410 0.80046 0.23414 0.81357 0.89273 0.76742 0.10503 0.05632 0.13512 1.17458 0.81410 0.80091 0.23865 0.87005 0.83436 0.77298 0.06778 0.10171 0.12520 1.17446 0.81407 0.76671 0.54769 0.87934 0.78797 0.92176 0.17569 0.18269 -0.00604 1.17444 0.81409 0.76483 0.53939 0.84308 0.79709 0.95675 0.11183 0.19026 0.05670 1.17446 0.81406 0.76689 0.54922 0.92028 0.86609 0.80189 0.15680 0.04590 0.14876 1.17444 0.81410 0.76517 0.53753 0.85486 0.93361 0.80980 0.04689 0.15843 0.14867 1.17415 0.81433 0.72618 0.72839 0.86476 0.94262 0.94673 0.15430 0.21272 0.21023 0.50373 0.14673 0.50555 0.21069 0.51240 0.26706 0.51293 0.25255 0.45822 0.10506 0.47147 0.16426 0.48197 0.14028 0.50561 0.21350 0.50579 0.21483 0.50531 0.21185 0.50526 0.21238 0.49542 0.20607 0.50514 0.25409 0.50509 0.25874 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 39 40 41 42 O O O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278520 -0.481800 -0.210666 -0.235547 -0.232720 -0.125652 -0.215093 -0.123351 -0.222214 -0.453451 -0.411325 -0.332405 -0.341308 -0.103665 -0.018889 -0.404632 0.292073 0.374160 0.320563 0.200917 0.184401 0.206528 0.199672 -0.244350 -0.248469 -0.244364 -0.243485 -0.774409 0.349534 0.283761 0.220539 0.234527 0.436721 0.364270 0.377742 0.280885 0.279377 0.282840 0.282358 0.298510 0.240770 0.236169 0.00000 4.85493461e-01 -2.15949690e+00 -2.92636715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2340 -5.4889 -7.4381 9.3261 -127.1597 -150.2818 -169.3597 1.0779 6.2178 -8.7078 21.7741 -1.3481 -20.4260 1.0779 6.2178 -8.7078 -74.0775 -48.3928 -93.6695 32.4240 -168.6762 -47.4675 18.9106 10.1140 -7.6821 -37.6800 -7434.0548 -4223.7293 -1734.5955 -590.9887 -274.1869 -461.3129 131.4358 -309.3725 184.4746 -1590.0675 -1969.2804 -1055.4385 22.7976 -66.8416 -272.5608 0 -1474.2905075 4.115E-9 4.205E-5 16.1884825,-1.0022714,-15.1862111,0.8013713,4.6227617,-6.4740415 C01 [X(C15H14N4O9)] 0.4854935 -2.1594969 -2.9263671 @ -0.000021652 -0.000060613 -0.000043624 -0.000055255 -0.000019818 0.000027946 -0.000001697 -0.000010709 -0.000068599 -0.000006329 -0.000005818 0.000024620 0.000146672 -0.000052304 -0.000074759 0.000004295 -0.000022580 -0.000027773 -0.000015692 0.000011924 -0.000073946 0.000001252 -0.000025417 -0.000001797 -0.000040849 -0.000038198 -0.000023663 0.000086763 -0.000053167 -0.000068564 0.000063452 -0.000049447 0.000023212 0.000044885 0.000001072 0.000050332 -0.000000956 0.000007232 0.000049648 -0.000069026 0.000108205 0.000026003 0.000062501 -0.000022876 -0.000031819 0.000049018 0.000007058 -0.000017128 -0.000062502 0.000051381 0.000079316 0.000005427 0.000047898 -0.000077759 -0.000178201 0.000125293 0.000124786 -0.000032567 0.000029557 0.000071545 0.000006095 -0.000060208 0.000026279 0.000022511 0.000051709 0.000020006 0.000029817 -0.000017313 0.000006485 0.000002877 -0.000011457 -0.000014555 -0.000025209 0.000007505 -0.000016785 -0.000000878 -0.000000555 -0.000007220 0.000004005 -0.000015085 -0.000026565 -0.000023805 -0.000037608 -0.000024339 0.000015099 0.000002252 -0.000001203 -0.000014610 0.000008684 0.000008578 -0.000016760 -0.000001220 0.000019324 0.000011888 0.000023963 0.000025324 -0.000014572 0.000026804 0.000011576 -0.000028790 -0.000003006 -0.000016776 0.000004406 -0.000009294 -0.000002738 0.000003071 -0.000000043 0.000013696 0.000002926 0.000003861 0.000001369 0.000001503 -0.000005474 -0.000000399 0.000005428 -0.000000734 0.000002711 0.000017363 0.000003497 -0.000004416 0.000014805 0.000001779 0.000003968 0.000003291 0.000003268 0.000007702 380.18189999999976 AuxInfo=1/0/N:28,24,25,26,27,16,19,15,20,21,22,23,14,17,18,10,11,12,13,2,5,6,7,8,9,3,4,1/E:(2,3,4,5)(9,10,11,12)(14,15)(16,17)(18,19)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:42OOO1O1O1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s1s14;s2s15;s3s10s12;s4s11s13;s1s5;s6s12;s7s12;s8s13;s9s13;s20;s21s24;s22;s23s26;s19;s14;s15;s16;s16;s10;s11;s2;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270413 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H14N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.18189999999976 0 1 AuxInfo=1/0/N:28,24,25,26,27,16,19,15,20,21,22,23,14,17,18,10,11,12,13,2,5,6,7,8,9,3,4,1/E:(2,3,4,5)(9,10,11,12)(14,15)(16,17)(18,19)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:42OOO1O1O1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s1s14;s2s15;s3s10s12;s4s11s13;s1s5;s6s12;s7s12;s8s13;s9s13;s20;s21s24;s22;s23s26;s19;s14;s15;s16;s16;s10;s11;s2;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9556.inp" -scrdir="/scratch/" chk=000270413-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 000270413 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000063 0.082826 0.026644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.526106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2693.8441528464 308 728 308 102 102 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 42 42 42 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 0 0 0 0 380.18189999999976 AuxInfo=1/0/N:28,24,25,26,27,16,19,15,20,21,22,23,14,17,18,10,11,12,13,2,5,6,7,8,9,3,4,1/E:(2,3,4,5)(9,10,11,12)(14,15)(16,17)(18,19)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:42OOO1O1O1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s1s14;s2s15;s3s10s12;s4s11s13;s1s5;s6s12;s7s12;s8s13;s9s13;s20;s21s24;s22;s23s26;s19;s14;s15;s16;s16;s10;s11;s2;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663204 0.000000 5.163950 5.067893 0.000000 3.046375 5.630263 4.169503 0.000000 2.334911 4.931728 5.096641 3.684521 0.000000 7.724895 6.665176 2.907158 7.056864 7.319697 0.000000 6.039648 3.090884 4.272892 6.787898 6.887948 4.733774 0.000000 5.383013 7.912408 6.379404 2.874421 6.339996 9.174146 8.891002 0.000000 5.318090 5.236296 4.763483 4.299889 6.974085 7.031213 5.163038 4.733400 0.000000 3.744964 2.732828 2.335279 4.176243 4.317302 4.329473 2.826095 6.649394 4.300679 0.000000 2.905303 3.752207 3.270898 2.340499 4.262606 6.018920 4.613115 4.384532 2.733058 2.411001 0.000000 6.104891 4.398967 2.369137 6.045336 6.298204 2.420528 2.402932 8.280075 5.381068 2.377328 4.380700 0.000000 4.397035 5.940797 4.743020 2.370533 5.781389 7.507116 6.598118 2.424292 2.400287 4.681297 2.371912 6.244511 0.000000 2.462473 3.044780 2.828655 2.872505 3.275695 5.389378 4.140926 5.479845 4.060265 1.463317 1.479993 3.745807 3.763167 0.000000 1.478547 2.395034 4.283659 3.582079 2.741707 6.596025 4.630345 6.139678 4.971132 2.462395 2.524295 4.799387 4.640871 1.558491 0.000000 2.388332 1.476284 5.223641 4.647052 4.133749 7.336191 4.282862 6.821242 4.853028 3.045796 3.096337 5.204274 5.083332 2.609110 1.532394 0.000000 4.879869 4.008497 1.253276 4.600560 5.073811 3.032032 3.070578 6.939269 4.618298 1.376845 3.123291 1.463259 5.029665 2.452886 3.725728 4.419398 0.000000 3.173418 5.014700 3.852867 1.253089 4.356042 6.740535 5.950734 3.050214 3.060686 3.619566 1.375080 5.454787 1.466906 2.478335 3.376338 4.130501 4.098741 0.000000 1.419923 4.776491 5.414741 3.100881 1.247573 7.918231 6.986004 5.531451 6.353143 4.442710 3.778378 6.658135 5.045519 3.152699 2.454553 3.669643 5.361569 3.725000 0.000000 7.372287 5.797812 2.944761 7.034588 7.268752 1.244361 3.568037 9.188938 6.481825 3.728930 5.619980 1.453812 7.283159 5.000153 6.113772 6.626441 2.571141 6.545203 7.767673 0.000000 6.546044 4.033494 3.683220 6.908478 7.054442 3.556808 1.257018 9.059822 5.553035 2.926264 4.922460 1.433340 6.842671 4.372002 5.139733 5.127459 2.594643 6.161277 7.310562 2.350534 0.000000 5.310975 7.309535 5.881261 2.937569 6.546587 8.628491 8.047560 1.243936 3.566866 6.061984 3.749893 7.582685 1.455824 5.047986 5.830726 6.334347 6.336969 2.583326 5.741494 8.528619 8.252866 0.000000 5.282347 6.003485 5.074043 3.704525 6.865220 7.574016 6.233820 3.552695 1.261327 4.905975 2.873753 6.161156 1.429475 4.338694 5.255229 5.363923 5.190554 2.591734 6.153513 7.198916 6.541727 2.345684 0.000000 8.425992 6.264815 4.357328 8.329234 8.484365 2.463456 3.538689 10.415449 7.199492 4.704082 6.675068 2.359515 8.359795 6.102218 7.069271 7.318898 3.773654 7.719561 8.952392 1.506445 2.330064 9.656203 8.079688 0.000000 8.020946 5.405437 4.671406 8.267681 8.377825 3.535424 2.467649 10.349900 6.737119 4.363793 6.348889 2.354666 8.142277 5.816470 6.605221 6.585993 3.783798 7.534763 8.725871 2.340407 1.499913 9.517039 7.750900 1.358756 0.000000 6.557962 8.096683 6.725461 4.371650 7.962029 9.284870 8.530241 2.461837 3.537435 6.936012 4.696635 8.217906 2.360940 6.117330 6.948798 7.229180 7.131664 3.782987 7.140957 9.120307 8.759364 1.507035 2.324793 10.114919 9.929547 0.000000 6.543813 7.447998 6.334819 4.698309 8.115362 8.737214 7.600371 3.535344 2.467138 6.385098 4.325104 7.498823 2.355919 5.793855 6.676999 6.758172 6.574178 3.788117 7.336346 8.431377 7.878667 2.341613 1.497121 9.280997 8.996970 1.358945 0.000000 2.400498 6.038463 6.518881 3.289281 2.472260 9.159801 8.309417 5.045565 6.882369 5.750824 4.586544 7.979844 5.194198 4.353007 3.762347 4.762135 6.616600 4.121054 1.504390 9.074859 8.660999 5.525256 6.436619 10.304150 10.094984 6.953629 7.393058 0.000000 2.696660 4.003184 2.565814 2.488360 2.737855 5.209429 4.936908 5.293739 4.719954 2.111943 2.090966 4.036760 3.958998 1.104802 2.176404 3.532188 2.624536 2.549654 2.860203 5.075504 4.940306 5.062955 4.780585 6.349564 6.287176 6.274604 6.145452 4.025015 0.000000 2.127254 2.589109 4.450686 4.296389 2.397319 6.441156 4.764674 7.011837 5.954442 2.700609 3.451650 4.796279 5.622838 2.170917 1.106233 2.181153 3.850576 4.276444 2.585478 6.006262 5.168050 6.787164 6.272947 6.949684 6.547555 7.958368 7.709325 4.052902 2.466934 0.000000 2.695373 2.147422 5.361498 4.431946 4.770611 7.632287 4.455876 6.233432 3.996333 3.345291 2.729347 5.457703 4.387211 2.815483 2.182785 1.108459 4.637337 3.701970 4.100176 6.902683 5.349052 5.627859 4.510249 7.580445 6.816025 6.380150 5.842537 4.964979 3.815493 3.100940 0.000000 2.550847 2.137810 6.228367 5.273466 4.264764 8.306207 5.184349 7.363373 5.774171 4.068738 4.043057 6.205829 5.850233 3.540411 2.162665 1.105921 5.444139 4.907129 3.731204 7.607370 6.078044 6.986141 6.204326 8.266201 7.498015 7.915169 7.527029 4.689734 4.326278 2.543366 1.805527 0.000000 3.993978 1.900891 3.271103 4.968386 4.784569 4.818684 2.127258 7.373141 4.590687 1.037325 3.003082 2.579573 5.302081 2.143404 2.565239 2.648713 2.132098 4.327157 4.864543 4.003860 2.594574 6.725421 5.366430 4.684712 4.071085 7.515943 6.853561 6.211528 2.977009 2.732525 3.044115 3.636933 0.000000 3.694166 3.701529 3.532056 3.238520 5.215070 6.048970 4.147212 4.815233 1.900062 2.576238 1.031469 4.229312 2.496654 2.180203 3.139043 3.273942 3.213065 2.083136 4.720977 5.501728 4.551837 3.951166 2.432967 6.389410 5.942421 4.586619 3.928710 5.518384 2.966437 4.076860 2.688891 4.285558 2.957040 0.000000 4.417229 0.987250 5.737214 6.324053 5.873040 7.195616 3.063104 8.396387 5.300501 3.441865 4.302021 4.830594 6.323999 3.844716 3.271025 2.054129 4.628672 5.580266 5.626867 6.220404 4.197222 7.697668 6.186822 6.493316 5.475449 8.335347 7.570595 6.802936 4.867844 3.557111 2.370430 2.540302 2.525299 4.039270 0.000000 9.463538 7.330080 5.189074 9.263729 9.404326 2.817599 4.578261 11.300576 8.144368 5.754748 7.697414 3.392317 9.297919 7.130160 8.117992 8.399971 4.752498 8.689065 9.930964 2.270360 3.400758 10.551312 9.002394 1.090060 2.217363 10.972276 10.142636 11.279848 7.306172 7.956453 8.670355 9.336799 5.764044 7.417903 7.545989 0.000000 8.722958 5.785278 5.713081 9.149746 9.209777 4.574898 2.821150 11.175220 7.297518 5.184106 7.115940 3.384792 8.896180 6.629105 7.285440 7.068536 4.767691 8.352516 9.514759 3.410942 2.266828 10.289313 8.394191 2.218151 1.089873 10.620666 9.607390 10.890499 7.195573 7.235227 7.274771 7.918938 4.729259 6.622104 5.685724 2.745474 0.000000 7.466676 9.161466 7.693674 5.200585 8.810854 10.215017 9.608722 2.814468 4.577123 8.005055 5.754648 9.254621 3.393652 7.154316 7.956350 8.251363 8.166503 4.763162 7.966407 10.106371 9.819681 2.270458 3.395635 11.110066 10.961178 1.089956 2.217426 7.626148 7.250701 8.959302 7.394317 8.890011 8.600969 5.675384 9.393240 11.937575 11.652036 0.000000 7.440074 7.970235 6.988270 5.745656 9.087126 9.183384 7.872378 4.574786 2.820038 7.015075 5.130290 7.921942 3.385201 6.585278 7.469287 7.399226 7.155778 4.769501 8.315823 8.811430 8.170993 3.412206 2.265280 9.522725 9.188089 2.219089 1.089661 8.418985 7.021021 8.505721 6.432813 8.179228 7.396200 4.568214 7.976498 10.345686 9.710407 2.746975 0.000000 2.806929 6.413776 6.216522 2.531990 3.017871 8.969824 8.400775 4.016892 6.391175 5.757848 4.270325 7.906783 4.451049 4.312120 4.094358 5.142798 6.480382 3.507305 2.117318 8.953315 8.678758 4.604203 5.786017 10.239169 10.100625 6.065453 6.625703 1.105976 3.899176 4.549760 5.164676 5.260860 6.347693 5.207956 7.159362 11.197356 10.939138 6.685563 7.684311 0.000000 3.326431 6.853239 7.155061 4.113252 2.670026 9.670515 9.126293 5.785501 7.927371 6.524038 5.561616 8.666946 6.166729 5.185701 4.580704 5.649848 7.316688 5.074760 2.146543 9.678107 9.413132 6.401144 7.455887 10.944166 10.808367 7.858519 8.379081 1.099936 4.713837 4.657761 5.964602 5.498819 7.004064 6.526690 7.659865 11.883191 11.629190 8.470505 9.423830 1.797898 0.000000 2.527217 6.054092 7.215612 3.856576 3.284712 9.897678 8.554158 5.252267 6.941768 6.189685 4.879367 8.512332 5.373700 4.798175 3.994908 4.665562 7.191163 4.471352 2.163417 9.702678 9.048583 5.672849 6.512795 10.852510 10.519640 6.998265 7.408754 1.101579 4.699094 4.404931 4.763570 4.414122 6.516940 5.699014 6.708013 11.866068 11.243474 7.644207 8.388887 1.786180 1.811748 0.000000 C15H14N4O9 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 0 0 0 0 380.18189999999976 AuxInfo=1/0/N:28,24,25,26,27,16,19,15,20,21,22,23,14,17,18,10,11,12,13,2,5,6,7,8,9,3,4,1/E:(2,3,4,5)(9,10,11,12)(14,15)(16,17)(18,19)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:42OOO1O1O1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s1s14;s2s15;s3s10s12;s4s11s13;s1s5;s6s12;s7s12;s8s13;s9s13;s20;s21s24;s22;s23s26;s19;s14;s15;s16;s16;s10;s11;s2;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2231403 0.1183160 0.0968142 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= 19306 NPrTT= 101206 LenC2= 15810 LenP2D= 48417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.81D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1473.53291889252 -1473.40886838591 0.124050506611 -1470.97459304632 2.434275339589 -1473.16302191997 -2.188428873644 -1473.80307673149 -0.640054811527 -1474.12061865428 -0.317541922782 -1474.22426398231 -0.103645328031 -1474.28181604158 -0.057552059277 -1474.28716244122 -0.005346399640 -1474.29008087814 -0.002918436912 -1474.29034931371 -0.000268435576 -1474.29039673036 -0.000047416647 -1474.29042085193 -0.000024121569 -1474.29043721405 -0.000016362120 -1474.29044465273 -0.000007438684 -1474.29051170554 -0.000067052811 -1474.29051281565 -0.000001110105 -1474.29050836879 0.000004446853 -1474.29051651120 -0.000008142408 -1474.29051691890 -0.000000407697 -1474.29051696251 -0.000000043615 -1474.29051696400 -0.000000001484 -1474.29051696410 -0.000000000101 -1474.29051696423 -0.000000000133 -1474.29051696 24 1.467948210986e+03 -8.841142433323e+03 3.205059552526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.15D+02 1.57D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.28D+02 5.31D+00. 126 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 2.87D+00 1.35D-01. 126 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.76D-03 4.83D-03. 113 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 8.39D-07 9.95D-05. 26 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 6.94D-11 8.92D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.095 -12.020 179.935 23.054 -8.663 204.806 455.489 -42.945 285.817 94.571 -20.862 559.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7142.900S 2018-03-17T04:26:48.000+01:00 -18.80936 -18.80808 -18.80006 -18.79962 -18.79300 -18.79246 -18.76180 -18.75525 -18.75247 -14.08669 -14.07954 -14.03896 -14.03523 -10.06311 -10.05616 -10.05575 -10.05535 -10.05083 -10.04960 -10.03108 -9.99473 -9.97797 -9.97158 -9.97121 -9.97085 -9.96597 -9.96531 -9.89790 -1.02320 -1.01554 -1.00983 -1.00353 -0.99645 -0.98192 -0.97711 -0.95811 -0.93430 -0.90810 -0.90125 -0.88817 -0.84173 -0.78354 -0.77458 -0.73205 -0.67911 -0.66442 -0.65093 -0.64435 -0.62479 -0.60505 -0.57983 -0.57382 -0.56050 -0.55565 -0.54536 -0.51576 -0.49117 -0.48291 -0.47496 -0.46984 -0.46286 -0.46049 -0.45540 -0.45142 -0.44659 -0.43901 -0.42864 -0.42345 -0.41949 -0.41503 -0.40799 -0.40579 -0.40125 -0.39677 -0.39177 -0.38965 -0.38542 -0.37874 -0.37847 -0.37554 -0.37099 -0.36224 -0.36084 -0.35127 -0.32521 -0.31561 -0.30462 -0.30074 -0.29460 -0.28027 -0.27794 -0.27443 -0.27266 -0.26648 -0.25668 -0.25447 -0.24644 -0.24335 -0.23716 -0.22913 -0.22618 -0.22483 -0.16301 -0.15618 -0.06402 -0.05923 -0.04449 -0.01498 -0.00927 -0.00091 0.00806 0.01025 0.05632 0.06312 0.07250 0.08250 0.08697 0.09135 0.09720 0.09892 0.10097 0.10667 0.11277 0.11740 0.11841 0.12224 0.12564 0.12671 0.13403 0.13725 0.14272 0.15232 0.15374 0.15945 0.16486 0.17302 0.18014 0.18436 0.18931 0.19599 0.20303 0.20459 0.20760 0.21299 0.21716 0.22528 0.23627 0.23973 0.24932 0.25680 0.26412 0.27086 0.27454 0.27739 0.28206 0.28603 0.29158 0.29630 0.30001 0.30139 0.30694 0.30823 0.31429 0.31687 0.32351 0.32698 0.33949 0.34432 0.34844 0.34996 0.35523 0.35814 0.36118 0.36967 0.37437 0.37932 0.38181 0.39276 0.39917 0.41293 0.42335 0.42482 0.42753 0.43350 0.43835 0.44458 0.44754 0.45377 0.46014 0.47744 0.48525 0.49229 0.49531 0.50271 0.52034 0.52761 0.54041 0.55790 0.57774 0.59160 0.60431 0.60840 0.61214 0.61689 0.63133 0.63801 0.64432 0.64796 0.65981 0.66819 0.67272 0.69840 0.71453 0.71966 0.72622 0.72814 0.73595 0.73744 0.75031 0.75632 0.76220 0.76845 0.77467 0.78241 0.79857 0.80634 0.81393 0.83103 0.83766 0.84524 0.85806 0.86023 0.86726 0.88195 0.89066 0.90300 0.91104 0.92097 0.92418 0.94429 0.94586 0.96062 0.96797 0.97528 0.97912 0.99121 1.01090 1.01655 1.02833 1.04070 1.08557 1.10000 1.10569 1.10943 1.12256 1.12449 1.13390 1.15114 1.17315 1.18095 1.23094 1.25593 1.28380 1.30732 1.30934 1.31891 1.33885 1.36126 1.40215 1.45217 1.54102 1.62322 1.63551 1.64743 1.65230 1.66638 1.70771 1.72663 1.74332 1.79904 22.25496 22.27046 22.37599 22.39652 22.39957 22.40620 22.40791 22.45946 22.46544 22.47168 22.58575 22.61531 22.62322 22.64302 22.64799 31.44872 31.45723 31.51350 31.52464 41.45583 41.48859 41.50097 41.50245 41.51097 41.51842 41.52842 41.54750 41.57248 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 39 40 41 42 O O O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278438 -0.481828 -0.210614 -0.235648 -0.232671 -0.125615 -0.215063 -0.123333 -0.222278 -0.453482 -0.411481 -0.332279 -0.341322 -0.103693 -0.019144 -0.404509 0.292101 0.374368 0.320435 0.200819 0.184302 0.206458 0.199814 -0.244328 -0.248438 -0.244379 -0.243512 -0.774434 0.349602 0.283808 0.220539 0.234536 0.436745 0.364314 0.377728 0.280871 0.279352 0.282843 0.282365 0.298539 0.240776 0.236175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O O N N N N C C C C C C C C C C C C C C C -0.278438 -0.104099 -0.210614 -0.235648 -0.232671 -0.125615 -0.215063 -0.123333 -0.222278 -0.016737 -0.047167 -0.332279 -0.341322 0.245909 0.264664 0.050566 0.292101 0.374368 0.320435 0.200819 0.184302 0.206458 0.199814 0.036543 0.030915 0.038464 0.038853 0.001056 0.00000 3.86643546e-01 -1.39573686e+00 3.37118820e+00 2.56095185e+02 -1.20200569e+01 1.79934713e+02 2.30535035e+01 -8.66316823e+00 2.04805555e+02 -6.3400 -3.6191 -0.0004 0.0003 0.0006 1.4864 14.5906 17.8955 22.6265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5064 17.8384 22.5516 25.7242 39.1256 52.0738 61.4688 71.3935 86.3762 97.2603 102.6510 108.8834 116.3924 124.9115 149.6594 168.3995 189.9512 198.1807 210.9639 233.1697 242.0131 260.4824 267.5486 275.7812 278.7076 281.6730 315.6099 333.7951 355.5705 361.9901 370.3530 426.1251 442.3111 451.9392 488.7121 532.4558 555.2901 566.7411 578.1403 606.8682 614.7307 621.2557 626.2550 641.4879 654.8145 685.6451 686.6623 710.3032 718.1498 729.0291 736.4055 749.6044 768.7771 810.2239 828.5268 831.9031 833.6263 839.2761 896.6633 946.2553 946.9163 970.4992 971.0648 980.4800 990.1425 1005.5297 1009.2564 1010.6274 1023.7811 1047.2415 1065.6362 1081.5917 1086.5215 1091.4085 1095.8217 1132.7068 1140.4122 1181.7473 1187.9394 1194.2869 1221.2055 1226.8664 1270.5878 1278.3486 1282.7444 1290.0860 1290.5455 1321.5964 1339.3635 1376.2784 1382.5475 1407.8710 1451.0102 1461.0317 1475.6121 1492.4096 1513.0137 1589.0925 1591.4816 1606.4574 1613.0770 1666.5061 1670.4638 1671.3832 1696.7359 1703.4257 2981.7044 3002.7799 3035.1881 3048.5187 3053.2543 3098.2719 3140.6225 3207.2243 3209.8002 3235.1960 3237.3378 3288.3077 3371.3770 3614.6884 7.2877 10.2772 10.1915 6.5236 7.6578 7.9576 7.3002 6.5142 5.4702 6.4634 5.5061 6.2808 7.2565 5.0087 1.0635 6.4506 9.0630 4.8069 6.3097 7.6134 6.4332 9.9338 6.0303 4.1359 4.3711 1.5647 6.0025 4.3299 5.9510 4.3212 12.4950 6.9169 9.6474 8.0271 4.7896 4.9116 3.5057 4.1567 4.7390 5.4102 4.2295 3.1396 3.3952 5.3058 3.2224 8.4897 8.2002 2.6955 5.1472 3.8711 6.8218 2.4711 5.6892 2.7063 5.7553 2.0853 2.0319 1.4357 3.5044 1.3166 1.3179 3.3843 4.2497 4.8793 2.9790 3.3177 3.0702 3.1975 2.4524 1.6485 2.0633 2.7931 2.2271 1.8737 2.2251 3.7101 3.1451 2.5481 2.0220 1.8265 1.5470 2.7146 1.5395 3.3733 4.5652 1.7762 1.9666 1.3578 1.3324 1.2279 1.2389 1.5466 1.0568 1.0560 1.2404 1.3460 1.6334 7.2495 7.0752 10.0226 10.7187 9.2526 9.6901 9.7316 10.7458 10.8932 1.0573 1.0379 1.0885 1.0876 1.1008 1.0946 1.1021 1.0897 1.0898 1.1109 1.1110 1.0833 1.0813 1.0670 0.0009 0.0019 0.0031 0.0025 0.0069 0.0127 0.0163 0.0196 0.0240 0.0360 0.0342 0.0439 0.0579 0.0460 0.0140 0.1078 0.1927 0.1112 0.1655 0.2439 0.2220 0.3971 0.2543 0.1853 0.2001 0.0731 0.3523 0.2842 0.4433 0.3336 1.0098 0.7400 1.1120 0.9660 0.6740 0.8204 0.6369 0.7866 0.9333 1.1740 0.9417 0.7140 0.7845 1.2864 0.8141 2.3515 2.2780 0.8013 1.5640 1.2122 2.1796 0.8181 1.9811 1.0467 2.3277 0.8503 0.8320 0.5958 1.6601 0.6946 0.6962 1.8781 2.3611 2.7637 1.7207 1.9764 1.8426 1.9241 1.5145 1.0652 1.3805 1.9252 1.5491 1.3150 1.5742 2.8046 2.4100 2.0966 1.6812 1.5350 1.3593 2.4074 1.4643 3.2479 4.4258 1.7417 1.9298 1.3972 1.4082 1.3703 1.3952 1.8061 1.3110 1.3281 1.5914 1.7663 2.2030 10.7859 10.5583 15.2394 16.4325 15.1400 15.9314 16.0173 18.2271 18.6232 5.5385 5.5137 5.9083 5.9550 6.0463 6.1906 6.4050 6.6039 6.6156 6.8508 6.8602 6.9015 7.2414 8.2142 1.2655 0.4954 0.1275 0.2414 4.2611 0.1016 0.4506 0.8157 1.1820 0.8895 16.1081 5.1649 1.2391 3.2418 0.7157 3.5559 1.8220 29.5769 2.8718 2.7926 1.8737 6.9787 49.3669 2.6095 1.3902 111.8975 3.6130 39.4187 17.2591 12.4763 6.3644 13.5479 11.2498 0.6717 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