Gaussian 09 GINC-KIMIK2035 CBGUSER 000239629 EM64L-G09RevD.01 4-Feb-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 340.2089999999998 0 1 AuxInfo=1/0/N:16,17,18,24,25,22,23,26,19,21,20,11,12,13,14,15,10,8,9,5,6,7,1,2,4,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1OONNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s1s7s11;s5s8s9;s2s6s7;s5;s6;s7;;s3;s4s20;s19s20;s10s19;s19;s21s24;s3s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s22;s24;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6523.inp" -scrdir="/scratch/" chk=000239629.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 000239629 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 R45 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 24 24 25 26 26 13 15 20 26 21 26 11 14 16 12 15 17 13 15 18 12 14 10 14 36 23 12 13 27 28 29 30 31 32 33 34 35 22 23 24 21 22 25 37 39 25 38 40 41 42 1.2158 1.2165 1.3882 1.4661 1.3866 1.4673 1.408 1.3879 1.4639 1.3921 1.4313 1.483 1.4403 1.4263 1.4896 1.3849 1.3942 1.3813 1.4266 1.0389 1.3052 1.4254 1.4423 1.1076 1.1124 1.1065 1.1046 1.1072 1.1046 1.1063 1.1046 1.1032 1.4221 1.4779 1.3995 1.4283 1.3746 1.3771 1.0886 1.1012 1.4127 1.0904 1.0866 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 20 21 11 11 14 12 12 15 13 13 15 12 10 10 14 9 5 5 12 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 22 22 23 3 3 21 4 4 20 19 19 20 10 10 19 19 19 25 21 21 24 3 3 3 4 4 41 3 4 5 5 5 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120.0296 117.9562 116.1995 122.238 121.5624 108.0491 107.9005 107.9063 107.8566 107.8431 116.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 26 26 21 21 21 14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 36 10 10 36 36 9 9 5 5 13 13 5 5 12 12 23 23 24 24 22 22 24 24 22 22 23 23 3 3 22 22 3 3 21 21 4 4 20 20 19 19 38 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 20 20 26 26 26 21 21 26 26 26 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 10 10 14 14 14 14 23 23 12 12 12 12 13 13 13 13 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 21 22 4 41 42 20 25 3 41 42 12 13 12 13 8 9 8 9 27 28 29 27 28 29 8 11 8 11 2 7 2 7 30 31 32 30 31 32 1 11 1 11 2 6 2 6 33 34 35 33 34 35 6 11 5 9 23 23 5 8 5 8 19 39 6 8 6 8 1 7 1 7 20 37 20 37 10 39 10 39 25 38 25 38 4 25 4 25 19 37 19 37 24 40 24 40 21 40 21 40 -0.0203 -179.9844 0.0727 -116.2974 116.4299 0.0864 179.9874 -0.098 116.3006 -116.4964 1.2229 -179.2879 177.7914 -2.7195 -1.0179 -173.6356 -177.4234 9.9589 -111.1945 8.9345 129.4192 64.5881 -175.2829 -54.7982 -179.3867 0.384 0.2745 -179.9549 -179.8264 -0.0623 0.511 -179.7249 -60.023 179.7707 59.5932 119.6385 -0.5677 -120.7452 -179.4309 0.2675 1.2529 -179.0486 179.476 -0.2834 -1.1941 179.0465 -18.8819 -139.2301 100.8903 161.7298 41.3815 -78.498 -179.7606 0.4507 0.3586 173.3158 -164.9126 -29.0721 -50.4922 137.5237 170.4946 -1.4895 -174.2949 4.9993 179.1242 -1.0675 -0.4033 179.405 0.3392 -179.3297 179.7481 0.0793 -179.5852 0.5231 -0.098 -179.9898 -26.6214 154.0093 153.8754 -25.4939 0.1975 179.8048 179.6938 -0.699 -0.0431 -179.9513 179.9234 0.0152 179.9546 -0.1549 -0.0055 179.885 -179.8158 0.1996 0.0745 -179.9101 -0.1788 179.8059 -179.7939 0.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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= 17766 NPrTT= 92400 LenC2= 13407 LenP2D= 41573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00411 0.00595 0.00651 0.00739 0.00992 0.01000 0.01133 0.01165 0.01277 0.01423 0.01460 0.01575 0.01586 0.01679 0.01717 0.01747 0.01808 0.01840 0.01968 0.02008 0.02028 0.02034 0.02130 0.02167 0.02199 0.02241 0.02964 0.04118 0.04386 0.04457 0.07343 0.07349 0.07378 0.07455 0.07481 0.07608 0.07640 0.09961 0.11541 0.11806 0.15037 0.15665 0.15957 0.15996 0.16000 0.16000 0.16001 0.16002 0.16009 0.16012 0.16036 0.16049 0.16097 0.16190 0.22081 0.22464 0.22544 0.23466 0.24099 0.24363 0.24637 0.24885 0.24983 0.24997 0.25000 0.25000 0.25000 0.25023 0.25154 0.25232 0.25370 0.26819 0.27968 0.30701 0.32424 0.32777 0.32912 0.32985 0.33009 0.33139 0.33181 0.33183 0.33315 0.33487 0.33639 0.33736 0.33901 0.33919 0.34452 0.34744 0.34985 0.35006 0.35231 0.35486 0.36378 0.36518 0.37897 0.38173 0.39258 0.39653 0.40549 0.41121 0.41553 0.41895 0.42428 0.43233 0.44677 0.45241 0.45805 0.46007 0.46905 0.47562 0.48139 0.49034 0.50649 0.53267 0.66651 0.87053 0.97137 RFO step: Lambda=-7.44779502D-08. 1 2 0.00065124 0.00000065 0.00000060 0.00000016 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 R44 R45 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 A72 A73 A74 A75 A76 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 2.40812 2.39082 2.67618 2.80855 2.66858 2.81695 2.68028 2.61665 2.79417 2.61764 2.67796 2.78704 2.73224 2.68446 2.79826 2.61164 2.58811 2.60257 2.61357 1.94731 2.49736 2.65402 2.71243 2.08120 2.08073 2.08123 2.08450 2.07803 2.08440 2.07816 2.08308 2.08322 2.71137 2.76419 2.69097 2.67647 2.62478 2.63920 2.06323 2.09339 2.68113 2.07118 2.06438 2.08500 2.08465 1.84733 1.84395 1.83924 2.17333 2.27062 2.09010 2.10383 2.08926 2.21900 2.05185 2.01234 1.80799 2.14989 2.13547 1.99783 2.04871 1.84223 2.28856 2.15239 2.19958 2.12930 1.95430 2.11789 2.22223 1.94306 1.98102 2.22005 2.08212 2.12965 2.12101 2.03252 1.92683 1.86923 1.92688 1.92348 1.89502 1.92260 1.92197 1.87632 1.92133 1.92378 1.89619 1.92442 1.87142 1.92136 1.92167 1.93072 1.93012 1.88888 2.11435 2.09616 2.07267 1.92354 2.22317 2.13648 1.93089 2.22816 2.12414 2.04296 2.10307 2.13716 2.12087 2.12322 2.03909 2.12859 2.08025 2.07435 2.03805 2.11947 2.12567 1.87905 1.90442 1.90458 1.89998 1.90012 1.97341 -0.00375 3.13892 0.00623 -2.05318 2.06591 0.00421 -3.13835 -0.00640 2.05588 -2.06896 0.00113 3.13843 3.14043 -0.00545 -0.00088 3.14039 -3.14001 0.00126 -2.09334 0.00102 2.09434 1.04537 3.13973 -1.05013 3.13920 -0.00023 -0.00156 -3.14099 -3.14159 0.00006 -0.00082 3.14082 -1.05091 3.13604 1.03939 2.09152 -0.00472 -2.10136 -3.13995 0.00113 0.00101 -3.14110 3.14106 -0.00058 0.00009 -3.14155 -0.00739 -2.10871 2.09337 3.13364 1.03232 -1.04878 -3.13908 0.00054 0.00024 -3.14106 3.14155 0.00032 0.00005 3.14130 3.14130 -0.00064 3.14098 -0.00042 3.13864 -0.00107 0.00091 -3.13879 0.00314 -3.13790 3.13978 -0.00126 -3.14081 0.00031 -0.00001 3.14112 0.00018 3.14159 -3.14063 0.00077 -0.00013 -3.14140 3.14069 -0.00057 -0.00031 -3.14100 3.14027 -0.00042 3.14067 -0.00044 0.00028 -3.14084 -3.14026 0.00115 0.00027 -3.14151 0.00000 -3.14141 3.14127 -0.00014 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00013 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00040 -0.00024 -0.00024 -0.00027 0.00000 -0.00022 -0.00009 -0.00031 -0.00001 -0.00010 0.00008 -0.00001 0.00179 0.00189 0.00191 0.00171 0.00180 0.00182 0.00011 -0.00004 -0.00035 -0.00056 0.00001 0.00003 0.00029 0.00053 0.00027 0.00051 0.00036 0.00009 0.00025 0.00039 -0.00045 -0.00031 -0.00064 -0.00041 0.00025 0.00048 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 0.00024 0.00003 0.00029 0.00003 0.00008 -0.00002 0.00004 0.00000 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00003 -0.00003 -0.00002 -0.00005 -0.00012 -0.00005 0.00001 -0.00006 0.00001 0.00007 -0.00011 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00011 0.00001 -0.00004 0.00004 -0.00034 -0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00008 0.00000 -0.00008 -0.00007 0.00006 0.00018 -0.00024 0.00012 -0.00006 -0.00002 0.00008 -0.00007 0.00000 0.00006 0.00004 0.00006 -0.00010 0.00006 0.00012 -0.00018 0.00006 0.00000 -0.00006 0.00001 0.00005 0.00002 -0.00008 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00011 -0.00006 -0.00018 0.00013 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00004 0.00038 0.00029 -0.00060 -0.00061 -0.00059 -0.00038 -0.00028 0.00060 0.00061 0.00058 -0.00070 0.00054 0.00096 0.00220 0.00074 0.00091 -0.00104 -0.00087 -0.00177 -0.00183 -0.00177 0.00032 0.00026 0.00032 0.00033 0.00026 0.00033 0.00026 0.00023 0.00004 0.00024 0.00005 -0.00039 -0.00039 -0.00039 -0.00040 -0.00039 -0.00039 -0.00036 -0.00023 -0.00038 -0.00024 -0.00024 -0.00005 -0.00022 -0.00003 0.00209 0.00224 0.00222 0.00207 0.00222 0.00220 -0.00009 -0.00002 -0.00046 -0.00061 0.00058 -0.00038 -0.00036 -0.00018 0.00053 0.00071 0.00024 0.00026 0.00053 0.00046 -0.00059 -0.00065 -0.00075 -0.00089 0.00068 0.00053 -0.00004 0.00002 -0.00003 0.00003 -0.00014 -0.00015 -0.00015 -0.00016 0.00004 0.00004 0.00005 0.00005 0.00000 -0.00009 0.00008 0.00000 0.00011 0.00005 0.00002 -0.00004 -0.00010 -0.00010 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 2.40806 2.39070 2.67613 2.80855 2.66852 2.81695 2.68035 2.61654 2.79415 2.61762 2.67800 2.78702 2.73227 2.68457 2.79827 2.61160 2.58814 2.60222 2.61356 1.94734 2.49731 2.65402 2.71243 2.08118 2.08073 2.08127 2.08450 2.07804 2.08439 2.07816 2.08312 2.08319 2.71138 2.76420 2.69092 2.67651 2.62478 2.63919 2.06322 2.09338 2.68116 2.07118 2.06439 2.08499 2.08467 1.84736 1.84398 1.83924 2.17333 2.27061 2.09010 2.10381 2.08927 2.21908 2.05184 2.01226 1.80793 2.14995 2.13565 1.99759 2.04883 1.84217 2.28854 2.15247 2.19952 2.12930 1.95437 2.11793 2.22229 1.94296 1.98108 2.22017 2.08194 2.12971 2.12101 2.03246 1.92684 1.86928 1.92690 1.92341 1.89501 1.92260 1.92199 1.87635 1.92134 1.92375 1.89617 1.92441 1.87143 1.92148 1.92160 1.93054 1.93025 1.88887 2.11434 2.09617 2.07268 1.92352 2.22319 2.13647 1.93088 2.22819 2.12411 2.04297 2.10308 2.13714 2.12092 2.12321 2.03906 2.12857 2.08030 2.07432 2.03808 2.11948 2.12562 1.87902 1.90444 1.90461 1.89999 1.90013 1.97337 -0.00337 3.13921 0.00563 -2.05379 2.06532 0.00383 -3.13864 -0.00580 2.05650 -2.06837 0.00043 3.13898 3.14139 -0.00325 -0.00014 3.14130 -3.14105 0.00039 -2.09512 -0.00080 2.09257 1.04568 3.13999 -1.04982 3.13953 0.00003 -0.00123 -3.14073 -3.14136 0.00010 -0.00059 3.14087 -1.05130 3.13565 1.03900 2.09112 -0.00511 -2.10176 -3.14031 0.00091 0.00063 -3.14134 3.14083 -0.00063 -0.00012 -3.14158 -0.00531 -2.10647 2.09559 3.13571 1.03454 -1.04658 -3.13917 0.00051 -0.00022 3.14151 -3.14106 -0.00005 -0.00031 3.14112 -3.14135 0.00008 3.14122 -0.00016 3.13917 -0.00060 0.00032 -3.13945 0.00239 -3.13880 3.14047 -0.00072 -3.14085 0.00033 -0.00004 3.14114 0.00004 3.14143 -3.14079 0.00061 -0.00010 -3.14136 3.14074 -0.00053 -0.00031 -3.14109 3.14035 -0.00043 3.14078 -0.00039 0.00029 -3.14088 -3.14036 0.00105 0.00027 -3.14150 -0.00002 -3.14143 3.14125 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000013 0.004748 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.615556e-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 R44 R45 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 24 24 25 26 26 13 15 20 26 21 26 11 14 16 12 15 17 13 15 18 12 14 10 14 36 23 12 13 27 28 29 30 31 32 33 34 35 22 23 24 21 22 25 37 39 25 38 40 41 42 1.2743 1.2652 1.4162 1.4862 1.4122 1.4907 1.4183 1.3847 1.4786 1.3852 1.4171 1.4748 1.4458 1.4206 1.4808 1.382 1.3696 1.3772 1.383 1.0305 1.3215 1.4044 1.4354 1.1013 1.1011 1.1013 1.1031 1.0996 1.103 1.0997 1.1023 1.1024 1.4348 1.4627 1.424 1.4163 1.389 1.3966 1.0918 1.1078 1.4188 1.096 1.0924 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A72 A73 A74 A75 A76 20 21 11 11 14 12 12 15 13 13 15 12 10 10 14 9 5 5 12 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 22 22 23 3 3 21 4 4 20 19 19 20 10 10 19 19 19 25 21 21 24 3 3 3 4 4 41 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 26 26 14 16 16 15 17 17 15 18 18 14 14 36 36 23 12 13 13 8 11 11 7 11 11 8 9 9 6 7 7 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 24 24 21 22 22 20 25 25 20 37 37 19 39 39 25 38 38 24 40 40 4 41 42 41 42 42 105.8441 105.6506 105.3807 124.5224 130.0967 119.7538 120.5404 119.7057 127.1392 117.5623 115.2985 103.5902 123.1795 122.3535 114.467 117.3823 105.5519 131.1249 123.3228 126.0267 121.9999 111.9733 121.3459 127.3247 111.3294 113.5038 127.1995 119.2967 122.02 121.5251 116.4549 110.3991 107.0988 110.4022 110.2075 108.5768 110.1567 110.1206 107.5052 110.0839 110.2244 108.6436 110.2613 107.2243 110.086 110.1033 110.6221 110.5875 108.225 121.1434 120.1012 118.7554 110.2106 127.3781 122.4112 110.6316 127.664 121.7043 117.0528 120.4971 122.4501 121.517 121.6517 116.8313 121.959 119.1895 118.8515 116.7716 121.4365 121.7919 107.6616 109.1153 109.1246 108.8606 108.8688 113.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 20 20 20 26 26 21 21 21 14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 36 10 10 36 36 9 9 5 5 13 13 5 5 12 12 23 23 24 24 22 22 24 24 22 22 23 23 3 3 22 22 3 3 21 21 4 4 20 20 19 19 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 20 20 26 26 26 21 21 26 26 26 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 10 10 14 14 14 14 23 23 12 12 12 12 13 13 13 13 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 21 22 4 41 42 20 25 3 41 42 12 13 12 13 8 9 8 9 27 28 29 27 28 29 8 11 8 11 2 7 2 7 30 31 32 30 31 32 1 11 1 11 2 6 2 6 33 34 35 33 34 35 6 11 5 9 23 23 5 8 5 8 19 39 6 8 6 8 1 7 1 7 20 37 20 37 10 39 10 39 25 38 25 38 4 25 4 25 19 37 19 37 24 40 24 40 21 40 21 -0.2148 179.847 0.3571 -117.6388 118.3678 0.241 -179.8143 -0.3667 117.7935 -118.5424 0.0646 179.8189 179.9334 -0.3123 -0.0505 179.9308 -179.9092 0.0721 -119.9397 0.0585 119.997 59.895 179.8932 -60.1683 179.8629 -0.0132 -0.0891 -179.9653 -179.9996 0.0033 -0.0472 179.9558 -60.2127 179.6818 59.5529 119.8352 -0.2703 -120.3992 -179.9057 0.0649 0.0579 -179.9716 179.9697 -0.0333 0.0054 -179.9976 -0.4236 -120.8202 119.9412 179.5443 59.1477 -60.091 -179.8561 0.0307 0.0135 180.0305 -180.0027 0.0185 0.0028 179.9832 -180.0168 -0.0364 179.9649 -0.0239 179.8308 -0.0612 0.0524 -179.8396 0.1797 -179.7886 179.8964 -0.072 -179.9553 0.0178 -0.0004 179.9728 0.0104 179.9997 -179.9451 0.0442 -0.0077 -179.9889 179.9483 -0.0329 -0.0176 -179.9661 179.9242 -0.0243 179.9472 -0.0253 0.0159 -179.9566 -179.9239 0.0659 0.0152 -179.9951 0.0003 -179.9894 179.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2089999999998 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14.251671 5.711394 4.059657 2.128137 6.059856 7.884177 8.651410 4.379369 4.697549 3.235272 6.514514 2.727757 6.354692 5.114151 1.102320 10.954057 11.939518 13.190171 10.740767 9.947351 12.313783 13.394905 13.724537 7.160400 5.708232 6.931648 5.928622 4.862218 5.657697 1.810630 0.000000 3.557567 2.700327 12.233751 14.244217 5.707617 4.064753 2.128411 6.061043 7.882757 8.648245 4.375865 4.698326 3.230081 6.513171 2.734971 6.347862 5.122316 1.102395 10.949876 11.932719 13.183856 10.734887 9.944546 12.309923 13.389949 13.716636 6.926964 5.699235 7.151795 5.659139 4.875170 5.940380 1.810314 1.786193 0.000000 6.450712 7.298193 7.376392 8.213461 3.342415 4.953606 6.437012 2.493230 1.030470 2.116016 4.242936 3.812239 5.672103 2.038433 6.215648 4.186193 5.189855 7.899401 4.016241 6.224381 6.817992 4.884025 2.554510 4.894490 6.284927 8.540045 4.221101 5.194789 4.223629 4.923474 6.289482 4.910702 8.145518 8.408992 8.409074 0.000000 6.504703 9.883503 2.841855 4.504295 4.407140 7.916438 8.011950 5.950580 3.926383 2.603552 5.793157 6.536191 6.637132 4.589450 8.618929 3.439875 8.844135 9.101797 2.200160 2.179150 3.457783 1.091812 2.762968 3.468035 3.986613 4.230804 2.938258 4.242189 2.939539 8.794138 9.849565 8.783761 8.747125 9.772156 9.765735 4.716206 0.000000 9.911879 11.901268 5.277051 4.672076 6.971498 9.586537 10.667134 7.131165 4.842581 4.001200 8.294660 8.322481 9.568923 6.204911 10.740651 6.834577 9.903897 12.030656 2.179762 3.876636 3.392627 3.464697 2.682041 1.096019 2.171395 5.690352 6.397986 7.897633 6.401032 9.576501 11.003409 9.563885 11.998165 12.613001 12.610269 4.714964 4.367746 0.000000 7.982548 9.554053 5.948508 6.252047 4.892614 7.225713 8.451326 4.762821 2.551675 2.123701 6.113624 5.994719 7.464911 3.934682 8.418600 5.112555 7.521395 9.862101 2.197626 4.605822 4.841085 3.496987 1.107773 2.660525 4.078504 6.854423 4.840614 6.213625 4.843304 7.217337 8.621002 7.204394 9.940265 10.419405 10.417952 2.331690 3.856765 2.383705 0.000000 11.414285 14.012367 4.498662 2.835323 8.767768 11.757072 12.536792 9.353776 6.987557 5.872040 10.167165 10.428373 11.301882 8.267074 12.801477 8.266827 12.224562 13.804010 3.480982 3.451787 2.176084 3.987198 4.683418 2.199878 1.092422 4.227695 7.723227 9.217734 7.726365 11.934884 13.321367 11.922892 13.612192 14.424132 14.419420 7.061439 5.079005 2.523390 4.767335 0.000000 10.688286 14.547264 2.121357 2.121974 9.129876 12.665213 12.535300 10.701609 8.554410 7.187131 10.464306 11.294326 11.109178 9.355367 13.286727 7.970576 13.602691 13.444941 5.347472 3.041726 3.037842 4.339510 6.721929 5.331533 4.344656 1.103333 7.512676 8.475758 7.290258 13.581746 14.607625 13.448808 12.893124 14.061739 14.170324 9.162242 4.818799 6.347729 7.511984 4.812594 0.000000 10.691804 14.552769 2.121339 2.121944 9.135052 12.670931 12.539838 10.707858 8.561261 7.193962 10.468884 11.299774 11.113330 9.361523 13.292028 7.974612 13.609161 13.449048 5.355030 3.046919 3.043165 4.345795 6.729563 5.339276 4.351359 1.103151 7.294558 8.478594 7.516785 13.466098 14.614830 13.577157 12.897756 14.181840 14.057546 9.169629 4.824135 6.355774 7.520127 4.818724 1.840680 0.000000 0.5797841 0.0668313 0.0600171 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= 274 274 275 275 276 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 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= 17766 NPrTT= 92400 LenC2= 13213 LenP2D= 41059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.05D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1246.67228623481 -1245.89565942806 0.776626806745 -1246.62332704277 -0.727667614706 -1247.05525038459 -0.431923341827 -1247.09026249799 -0.035012113394 -1247.11285315187 -0.022590653884 -1247.11665630302 -0.003803151148 -1247.11699116053 -0.000334857509 -1247.11707161119 -0.000080450663 -1247.11709019152 -0.000018580329 -1247.11708419476 0.000005996762 -1247.11707939468 0.000004800077 -1247.11708537573 -0.000005981045 -1247.11708535476 0.000000020967 -1247.11708543609 -0.000000081335 -1247.11708544708 -0.000000010988 -1247.11708544750 -0.000000000422 -1247.11708544753 -0.000000000022 -1247.11708544756 -0.000000000036 -1247.11708545 19 1.242122005628e+03 -7.259060681504e+03 2.596200765389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15146844e+00 -4.05934212e-01 -5.61971950e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013130458 -0.028911478 0.074567451 -0.059879022 0.029337883 -0.010611809 -0.007789192 0.009623055 0.009703821 0.015816017 -0.003923238 0.002745754 0.001222599 0.004461843 -0.006524699 0.005411320 -0.001215173 -0.001926861 -0.004199668 0.002332890 -0.006743932 0.011855034 -0.008410480 0.005439279 -0.026472532 0.021777323 0.001584284 0.005438685 -0.004787234 0.005972010 -0.005820242 0.006950991 -0.013249686 0.004277914 -0.008861565 0.020060166 -0.009318884 0.023879439 -0.062180910 -0.013446479 -0.000019375 -0.017731366 0.051817872 -0.024516581 0.005802698 0.007396332 -0.006970397 0.013158254 -0.001839755 0.000966499 -0.000786742 -0.001205977 -0.003128899 0.001037808 -0.016515249 0.004072368 -0.010703757 0.010423146 -0.010309084 -0.007915227 -0.015260295 0.006787505 0.002255998 -0.005251480 0.000458172 0.001280456 0.015468390 -0.000060192 0.008524796 0.009280069 -0.004446444 -0.006990822 0.002624470 -0.005579038 -0.006434300 0.002991887 0.002999360 0.006086209 -0.002776950 -0.001668979 -0.002653494 0.000951740 0.002320501 -0.009047626 -0.000540937 0.002227833 -0.001001628 0.000491678 -0.000931016 0.000907774 0.004033594 -0.003237671 0.004959485 0.000753863 -0.000212375 0.001151232 0.003934588 0.001952072 -0.004976228 0.003434195 0.001234853 -0.002103255 -0.000124843 0.000882662 -0.000351105 -0.002052614 -0.003977878 0.002883959 -0.002114966 0.000767101 -0.000679675 -0.001424649 -0.001441677 -0.003534860 -0.005255063 -0.004145895 -0.004070632 0.003537865 -0.001654340 -0.000286844 0.003798196 0.003518533 0.005632418 0.003198885 0.001858125 0.006751605 0.074567451 0.014024266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.14060949944 -1247.14062081163 -0.000011312189 -1247.14062066519 0.000000146445 -1247.14062085330 -0.000000188109 -1247.14062086886 -0.000000015566 -1247.14062087181 -0.000000002944 -1247.14062087186 -0.000000000053 -1247.14062087186 -0.000000000003 -1247.14062087 8 1.241611918961e+03 -7.222076586856e+03 2.577863958228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827288 -18.824424 -18.739158 -18.738346 -14.087904 -14.078929 -14.062842 -14.060910 -14.052368 -14.008670 -10.034995 -10.031022 -10.021883 -10.013863 -9.986841 -9.985967 -9.984036 -9.957363 -9.949025 -9.939650 -9.933865 -9.931395 -9.929457 -9.928460 -9.926796 -9.916868 -1.043852 -0.987818 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0.04986 0.20406 -0.06409 1.17428 0.81403 0.74353 0.57981 0.93364 0.79852 0.90951 0.15984 0.23223 0.14070 1.17433 0.81414 0.76166 0.52881 0.87929 0.80410 0.92806 0.04906 0.24017 0.22940 1.17437 0.81410 0.74912 0.56121 0.90133 0.77526 0.93452 0.05735 0.25690 0.16633 1.17432 0.81416 0.74690 0.53829 0.94411 0.79752 0.89484 0.12930 0.24430 0.04582 1.17463 0.81398 0.77821 0.62129 0.68457 1.02344 0.78300 0.05507 0.21153 0.05619 0.51012 0.24653 0.50142 0.20690 0.51012 0.24656 0.50947 0.24648 0.50307 0.22451 0.50945 0.24644 0.50382 0.22726 0.50871 0.24301 0.50877 0.24322 0.48650 0.20434 0.50821 0.21201 0.51456 0.25629 0.51370 0.27137 0.51052 0.23436 0.51400 0.24402 0.51401 0.24375 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 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294244 -0.273454 -0.264419 -0.256638 -0.197032 -0.161472 -0.221931 -0.140709 -0.357477 0.021684 0.172179 0.120676 0.170296 0.160883 0.203987 -0.630018 -0.617392 -0.602400 0.514223 0.219339 0.174502 -0.486091 -0.409016 -0.390498 -0.329561 -0.201910 0.243353 0.291678 0.243318 0.244043 0.272417 0.244112 0.268916 0.248282 0.248012 0.309160 0.279780 0.229144 0.214928 0.255124 0.241987 0.242237 0.00000 2.64618815e+00 -3.53614509e-01 -7.52677398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7259 -0.8988 -1.9131 7.0503 -162.7503 -151.7786 -138.6972 0.7959 4.7290 -0.0677 -11.6749 -0.7032 12.3782 0.7959 4.7290 -0.0677 340.8971 42.2598 -35.0907 4.3096 -25.3432 89.9554 96.8074 -0.5126 6.1479 -8.4383 -19736.0230 -454.5419 -2488.1805 1231.2036 -1097.3765 1110.8970 83.4335 -716.6076 62.1475 -3161.0558 -2901.8857 -497.4038 54.3663 -319.2313 291.8408 0 -1247.1406209 8.88E-9 2.663E-5 -8.6800322,-0.5228475,9.2028797,0.5917377,3.51586,-0.0503403 C01 [X(C16H16N6O4)] 2.6461882 -0.3536145 -0.7526774 @ -0.000003455 0.000012649 0.000007445 0.000033569 -0.000017008 0.000017449 -0.000001906 -0.000006539 -0.000007201 0.000000960 -0.000006620 -0.000010361 0.000050633 0.000101711 -0.000041335 0.000016560 -0.000006067 -0.000015802 0.000001260 0.000004675 0.000005957 -0.000005402 0.000011991 -0.000044980 0.000104634 -0.000051090 0.000080655 -0.000107021 0.000018859 -0.000082457 -0.000077409 -0.000062280 0.000000996 0.000012846 -0.000002007 0.000022194 0.000044880 -0.000018318 0.000023818 0.000002018 -0.000021120 0.000065152 -0.000048450 0.000041074 -0.000039128 -0.000000006 -0.000032304 -0.000004297 -0.000000221 -0.000005921 0.000013814 0.000003702 0.000011377 0.000005017 -0.000002314 0.000004538 -0.000030350 -0.000006604 -0.000003979 -0.000008401 0.000002570 -0.000005013 -0.000007522 0.000012471 0.000009577 0.000013388 -0.000003816 -0.000026077 0.000033933 -0.000020009 -0.000000614 -0.000004567 -0.000001272 0.000003799 0.000012425 -0.000001833 0.000002508 -0.000002859 -0.000004354 0.000005381 0.000005978 0.000005712 0.000010735 0.000000919 0.000007645 -0.000005175 -0.000007474 -0.000003323 -0.000000681 0.000000998 -0.000002668 -0.000000229 0.000003603 0.000000191 0.000000173 0.000001794 0.000001540 -0.000000622 0.000003431 -0.000001570 -0.000002768 0.000010470 -0.000000552 -0.000002969 -0.000003396 -0.000022520 0.000013026 -0.000007073 0.000001737 0.000003106 -0.000005851 0.000003475 -0.000001777 -0.000003249 -0.000003546 0.000015450 -0.000001524 -0.000001315 -0.000001560 -0.000007315 0.000006355 0.000005316 0.000004071 0.000006809 0.000004795 0.000001634 340.2089999999998 AuxInfo=1/0/N:16,17,18,24,25,22,23,26,19,21,20,11,12,13,14,15,10,8,9,5,6,7,1,2,4,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1OONNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s1s7s11;s5s8s9;s2s6s7;s5;s6;s7;;s3;s4s20;s19s20;s10s19;s19;s21s24;s3s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s22;s24;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239629 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2089999999998 0 1 AuxInfo=1/0/N:16,17,18,24,25,22,23,26,19,21,20,11,12,13,14,15,10,8,9,5,6,7,1,2,4,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1OONNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s1s7s11;s5s8s9;s2s6s7;s5;s6;s7;;s3;s4s20;s19s20;s10s19;s19;s21s24;s3s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s22;s24;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7385.inp" -scrdir="/scratch/" chk=000239629-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 000239629 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000159 0.000042 0.021042 0.007209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2155.4601535350 292 688 292 93 93 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 0 340.2089999999998 AuxInfo=1/0/N:16,17,18,24,25,22,23,26,19,21,20,11,12,13,14,15,10,8,9,5,6,7,1,2,4,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1OONNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s1s7s11;s5s8s9;s2s6s7;s5;s6;s7;;s3;s4s20;s19s20;s10s19;s19;s21s24;s3s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s22;s24;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717234 0.000000 8.822939 12.612625 0.000000 10.929993 14.343302 2.403173 0.000000 3.141348 5.479221 7.174752 8.868474 0.000000 4.199756 2.347362 10.726184 12.279023 3.577912 0.000000 2.373029 2.344801 10.614916 12.516077 3.769487 2.412436 0.000000 4.738697 4.806446 8.790737 10.094445 2.303397 2.465900 4.111960 0.000000 5.620387 7.066675 6.694273 7.785023 2.479068 4.775752 5.902272 2.375347 0.000000 5.946692 8.152220 5.326135 6.439538 2.974320 5.942488 6.708392 3.658897 1.377218 0.000000 2.429450 4.097866 8.516604 10.273721 1.418342 2.439892 2.379157 2.309757 3.583501 4.329251 0.000000 3.695980 3.588802 9.353005 10.894895 2.247734 1.385195 2.738278 1.382021 3.481640 4.583673 1.404447 0.000000 1.274321 3.702642 9.190895 11.137986 2.598052 2.927110 1.445841 3.674218 4.969496 5.569431 1.435355 2.499517 0.000000 4.421983 5.746030 7.431157 8.807826 1.384672 3.514670 4.521099 1.369567 1.383042 2.427825 2.229531 2.162223 3.645466 0.000000 3.705583 1.265168 11.348722 13.082756 4.216122 1.417119 1.420557 3.732394 5.898070 6.931865 2.832987 2.423911 2.566814 4.549437 0.000000 3.147961 6.620460 6.020360 7.935960 1.478612 4.947182 4.603609 3.743095 3.173330 2.992557 2.564186 3.680128 3.203287 2.596340 5.364080 0.000000 5.674591 2.826466 11.684419 13.045643 4.713045 1.474837 3.774895 2.951426 5.302351 6.609883 3.787579 2.483975 4.401805 4.267140 2.500954 6.162227 0.000000 2.802919 2.727318 11.563443 13.588944 5.069386 3.742511 1.480777 5.592737 7.323481 8.041884 3.749687 4.218062 2.502891 5.950504 2.451224 5.662542 4.952153 0.000000 8.003187 10.579868 3.767294 4.199453 5.286796 8.369958 9.055943 6.040516 3.673778 2.430468 6.688005 7.014096 7.828726 4.856309 9.353467 4.863779 8.976122 10.329046 0.000000 8.642475 12.031112 1.416175 2.325865 6.552654 10.001246 10.190369 7.890673 5.655618 4.281072 7.953218 8.616077 8.815432 6.569386 10.768703 5.615441 10.831899 11.274103 2.408456 0.000000 9.962476 13.126754 2.323234 1.412152 7.680426 11.006498 11.393441 8.765266 6.429427 5.106935 9.097028 9.627664 10.053834 7.508519 11.874114 6.878504 11.715213 12.537054 2.801878 1.416329 0.000000 7.542008 10.704111 2.514568 3.645272 5.238056 8.636811 8.935947 6.502516 4.273987 2.897414 6.651019 7.252034 7.596451 5.186210 9.445914 4.431250 9.445571 10.082998 1.434796 1.388972 2.458472 0.000000 7.259884 9.342314 5.029872 5.662043 4.289512 7.074122 7.999956 4.678507 2.305951 1.321549 5.622942 5.754066 6.886889 3.598865 8.147267 4.247208 7.583471 9.351400 1.462746 3.763538 4.263773 2.523713 0.000000 9.419624 11.820866 4.181953 3.753371 6.640462 9.558367 10.399734 7.154673 4.787690 3.701139 8.022455 8.234346 9.208476 6.074874 10.616932 6.284702 10.034895 11.702758 1.423998 2.780696 2.397612 2.477055 2.484249 0.000000 10.342998 13.064191 3.647376 2.520883 7.753538 10.841264 11.521845 8.476957 6.101622 4.912259 9.162205 9.493131 10.263061 7.332230 11.839272 7.197788 11.386693 12.765933 2.485868 2.456740 1.396606 2.894816 3.803609 1.418793 0.000000 10.306156 14.072729 1.486218 1.490664 8.616556 12.146533 12.095584 10.134579 7.949583 6.572403 9.974909 10.766942 10.674245 8.790085 12.807886 7.496762 13.056199 13.049586 4.669179 2.315962 2.313441 3.677175 6.068660 4.653675 3.684136 0.000000 3.855813 7.290174 5.462259 7.346577 2.129415 5.560636 5.320469 4.166039 3.221466 2.788692 3.277859 4.273068 3.949749 2.945667 6.041047 1.101322 6.704323 6.366955 4.398811 5.052315 6.306525 3.905714 3.921971 5.800102 6.656033 6.920123 0.000000 2.275192 6.364676 6.574452 8.655105 2.087112 5.038534 4.153539 4.360508 4.205891 4.093110 2.608754 3.949029 2.708205 3.423102 5.156928 1.101077 6.392472 4.990204 5.876574 6.368570 7.697717 5.295879 5.338114 7.300550 8.135700 8.060346 1.806384 0.000000 3.852123 7.288373 5.463975 7.349416 2.129468 5.560484 5.318327 4.167637 3.223931 2.791164 3.278228 4.273933 3.947696 2.947258 6.039599 1.101342 6.704408 6.363850 4.401270 5.054293 6.309116 3.907611 3.924576 5.802965 6.658959 6.921020 1.788486 1.805842 0.000000 6.143321 3.580265 11.623306 12.878947 4.872217 2.123951 4.402544 2.938455 5.145459 6.474354 4.125314 2.795105 4.887363 4.256503 3.223703 6.326150 1.103069 5.615515 8.772997 10.711922 11.530668 9.328669 7.360812 9.766512 11.134232 12.960674 6.699898 6.656949 6.936162 0.000000 6.095094 2.307211 12.683282 14.102823 5.610981 2.088066 3.927437 4.019914 6.384995 7.676186 4.527951 3.364954 4.858136 5.301911 2.514462 7.017300 1.099648 4.841357 10.057297 11.870795 12.783092 10.488103 8.673686 11.130152 12.477295 14.073776 7.592465 7.123582 7.590606 1.806832 0.000000 6.141174 3.586226 11.613429 12.868268 4.864422 2.123449 4.403904 2.928255 5.133617 6.462766 4.121290 2.790102 4.885674 4.246203 3.226628 6.318986 1.103015 5.618550 8.761003 10.701105 11.519419 9.317609 7.348475 9.754248 11.122352 12.949980 6.927100 6.651962 6.693031 1.792015 1.807193 0.000000 2.247706 3.805130 11.053602 13.177308 5.053045 4.500704 2.089610 6.011072 7.455363 7.999170 3.903036 4.691353 2.486228 6.127683 3.357919 5.356114 5.827032 1.099713 10.170520 10.889693 12.204533 9.775504 9.320676 11.574784 12.549717 12.533701 6.043473 4.522877 6.037528 6.448000 5.833982 6.447687 0.000000 3.565994 2.687378 12.242084 14.251671 5.711394 4.059657 2.128137 6.059856 7.884177 8.651410 4.379370 4.697549 3.235273 6.514514 2.727757 6.354692 5.114151 1.102320 10.954058 11.939518 13.190172 10.740767 9.947351 12.313783 13.394906 13.724538 7.160400 5.708233 6.931649 5.928621 4.862217 5.657697 1.810631 0.000000 3.557566 2.700327 12.233751 14.244217 5.707617 4.064754 2.128411 6.061043 7.882756 8.648244 4.375865 4.698327 3.230081 6.513171 2.734971 6.347862 5.122316 1.102395 10.949876 11.932718 13.183855 10.734886 9.944546 12.309923 13.389949 13.716636 6.926963 5.699235 7.151795 5.659139 4.875170 5.940381 1.810313 1.786193 0.000000 6.450712 7.298193 7.376391 8.213460 3.342415 4.953605 6.437012 2.493230 1.030470 2.116016 4.242936 3.812239 5.672103 2.038433 6.215649 4.186193 5.189856 7.899401 4.016241 6.224380 6.817992 4.884025 2.554510 4.894489 6.284926 8.540045 4.221101 5.194789 4.223629 4.923474 6.289482 4.910703 8.145518 8.408992 8.409074 0.000000 6.504703 9.883503 2.841855 4.504295 4.407140 7.916438 8.011950 5.950579 3.926383 2.603552 5.793157 6.536191 6.637132 4.589450 8.618929 3.439875 8.844134 9.101798 2.200159 2.179150 3.457783 1.091811 2.762967 3.468034 3.986613 4.230804 2.938259 4.242190 2.939540 8.794137 9.849564 8.783761 8.747125 9.772157 9.765735 4.716205 0.000000 9.911879 11.901267 5.277051 4.672076 6.971497 9.586536 10.667134 7.131165 4.842582 4.001200 8.294660 8.322481 9.568922 6.204911 10.740652 6.834577 9.903897 12.030656 2.179762 3.876636 3.392627 3.464696 2.682041 1.096018 2.171394 5.690352 6.397986 7.897633 6.401032 9.576501 11.003409 9.563885 11.998165 12.613001 12.610268 4.714963 4.367745 0.000000 7.982548 9.554053 5.948508 6.252047 4.892614 7.225712 8.451326 4.762822 2.551675 2.123701 6.113624 5.994719 7.464911 3.934683 8.418601 5.112556 7.521395 9.862101 2.197626 4.605821 4.841084 3.496987 1.107773 2.660524 4.078504 6.854423 4.840615 6.213625 4.843304 7.217337 8.621002 7.204394 9.940264 10.419405 10.417953 2.331690 3.856764 2.383705 0.000000 11.414286 14.012367 4.498662 2.835324 8.767767 11.757072 12.536792 9.353775 6.987557 5.872040 10.167164 10.428373 11.301882 8.267074 12.801477 8.266827 12.224562 13.804010 3.480981 3.451787 2.176084 3.987198 4.683418 2.199878 1.092422 4.227695 7.723227 9.217734 7.726364 11.934883 13.321367 11.922892 13.612191 14.424132 14.419420 7.061438 5.079004 2.523389 4.767335 0.000000 10.688286 14.547264 2.121357 2.121974 9.129875 12.665213 12.535299 10.701608 8.554410 7.187131 10.464305 11.294326 11.109177 9.355367 13.286727 7.970576 13.602690 13.444941 5.347471 3.041726 3.037841 4.339510 6.721928 5.331533 4.344656 1.103333 7.512676 8.475758 7.290258 13.581745 14.607624 13.448808 12.893124 14.061739 14.170324 9.162242 4.818799 6.347728 7.511983 4.812594 0.000000 10.691805 14.552769 2.121340 2.121944 9.135052 12.670931 12.539838 10.707858 8.561261 7.193962 10.468884 11.299773 11.113330 9.361524 13.292028 7.974613 13.609160 13.449048 5.355030 3.046920 3.043165 4.345795 6.729563 5.339277 4.351359 1.103151 7.294558 8.478594 7.516785 13.466098 14.614829 13.577157 12.897755 14.181841 14.057546 9.169629 4.824135 6.355773 7.520126 4.818724 1.840680 0.000000 C16H16N6O4 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 0 340.2089999999998 AuxInfo=1/0/N:16,17,18,24,25,22,23,26,19,21,20,11,12,13,14,15,10,8,9,5,6,7,1,2,4,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1OONNNN2NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s1s7s11;s5s8s9;s2s6s7;s5;s6;s7;;s3;s4s20;s19s20;s10s19;s19;s21s24;s3s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s22;s24;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5797841 0.0668313 0.0600171 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= 17766 NPrTT= 92400 LenC2= 13213 LenP2D= 41059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.05D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 272 272 272 272 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1246.68983819395 -1245.80673989293 0.883098301022 -1246.59388425655 -0.787144363626 -1247.06723655375 -0.473352297195 -1247.09520233807 -0.027965784321 -1247.13511046777 -0.039908129703 -1247.13986129011 -0.004750822338 -1247.14036656094 -0.000505270831 -1247.14051753023 -0.000150969287 -1247.14055166405 -0.000034133824 -1247.14060287746 -0.000051213413 -1247.14059559932 0.000007278144 -1247.14060395902 -0.000008359704 -1247.14060404899 -0.000000089969 -1247.14060413214 -0.000000083150 -1247.14060414852 -0.000000016375 -1247.14060414883 -0.000000000317 -1247.14060414893 -0.000000000100 -1247.14060414896 -0.000000000030 -1247.14060415 19 1.241611984554e+03 -7.222076567340e+03 2.577863825102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589473. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.80D+03 3.43D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 5.46D+02 5.41D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.70D+00 1.11D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.80D-03 4.54D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 103 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.06D-07 5.84D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.48D-11 6.32D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.84D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 634 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.609 -3.790 254.174 0.035 0.001 104.722 933.946 -11.631 565.462 -0.018 -0.010 164.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4323.500S Sun Feb 4 15:09:25 2018 -18.82729 -18.82443 -18.73917 -18.73834 -14.08791 -14.07891 -14.06284 -14.06091 -14.05237 -14.00866 -10.03499 -10.03103 -10.02188 -10.01388 -9.98684 -9.98597 -9.98404 -9.95737 -9.94902 -9.93966 -9.93386 -9.93140 -9.92946 -9.92847 -9.92680 -9.91687 -1.04385 -0.98782 -0.97531 -0.96091 -0.94974 -0.94299 -0.89075 -0.85245 -0.83611 -0.81470 -0.79465 -0.72552 -0.71215 -0.70374 -0.66737 -0.66441 -0.65097 -0.64129 -0.61072 -0.60298 -0.58432 -0.57814 -0.56370 -0.55174 -0.52313 -0.50796 -0.49293 -0.48237 -0.47584 -0.47479 -0.46362 -0.45452 -0.45310 -0.44911 -0.42921 -0.41531 -0.41423 -0.40118 -0.40088 -0.40033 -0.39319 -0.38221 -0.37699 -0.37498 -0.37025 -0.36500 -0.36136 -0.35809 -0.34926 -0.34193 -0.33851 -0.33681 -0.33136 -0.33087 -0.32639 -0.31060 -0.28330 -0.26120 -0.25986 -0.25322 -0.24048 -0.23258 -0.22616 -0.22082 -0.20831 -0.20000 -0.17672 -0.09396 -0.05571 -0.04940 -0.02231 -0.00864 0.00583 0.01215 0.03229 0.03909 0.05437 0.06841 0.07106 0.07570 0.08045 0.08144 0.09040 0.09352 0.09644 0.09971 0.11067 0.11520 0.12051 0.13230 0.14018 0.14570 0.14805 0.16530 0.16685 0.16702 0.16725 0.17388 0.18048 0.18163 0.18483 0.18537 0.19233 0.20066 0.20253 0.20305 0.21119 0.21704 0.22074 0.22128 0.22965 0.23320 0.23968 0.24367 0.25255 0.25772 0.26377 0.26745 0.27045 0.27140 0.28374 0.28700 0.29330 0.29927 0.30119 0.30821 0.31818 0.32104 0.32376 0.32619 0.32929 0.33352 0.33929 0.34519 0.35729 0.35941 0.36323 0.37046 0.37177 0.37769 0.38540 0.38860 0.39670 0.39925 0.40680 0.40734 0.41305 0.41839 0.42358 0.42803 0.43038 0.43499 0.44628 0.46759 0.46993 0.47923 0.48289 0.48688 0.50756 0.51506 0.52690 0.53475 0.53739 0.54364 0.55163 0.57641 0.59008 0.60001 0.60900 0.60993 0.62392 0.63053 0.63287 0.63999 0.67650 0.67869 0.69736 0.70030 0.72465 0.73904 0.73980 0.74503 0.76307 0.77450 0.78817 0.79360 0.79809 0.80078 0.80938 0.81979 0.82419 0.82994 0.85915 0.87229 0.88326 0.89359 0.90590 0.90885 0.92492 0.93543 0.94839 0.96437 0.97478 0.98482 0.99277 1.00223 1.02613 1.04343 1.04438 1.05527 1.06306 1.06632 1.06738 1.08799 1.09100 1.09142 1.11312 1.12279 1.13860 1.15713 1.17492 1.18044 1.19515 1.21311 1.23200 1.25461 1.27688 1.30524 1.31575 1.39294 1.41039 1.43246 1.44798 1.48807 1.52803 1.53420 1.68243 1.72459 1.72705 1.74128 22.24941 22.31929 22.40105 22.44008 22.46318 22.49218 22.54356 22.54954 22.55929 22.56829 22.56941 22.60650 22.64278 22.69541 22.70755 22.76108 31.42442 31.47646 31.49206 31.50480 31.51927 31.56330 41.51370 41.52760 41.55649 41.57031 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 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294157 -0.273495 -0.264404 -0.256620 -0.197312 -0.161428 -0.221776 -0.140806 -0.357463 0.021682 0.172462 0.120761 0.170126 0.160906 0.203884 -0.630008 -0.617345 -0.602371 0.514214 0.219243 0.174595 -0.486051 -0.408972 -0.390530 -0.329593 -0.201975 0.243333 0.291698 0.243305 0.244021 0.272380 0.244107 0.268903 0.248270 0.248005 0.309164 0.279800 0.229149 0.214930 0.255123 0.242003 0.242244 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 O O O O N N N N N N C C C C C C C C C C C C C C C C -0.294157 -0.273495 -0.264404 -0.256620 -0.197312 -0.161428 -0.221776 -0.140806 -0.048299 0.021682 0.172462 0.120761 0.170126 0.160906 0.203884 0.148327 0.143163 0.162807 0.514214 0.219243 0.174595 -0.206252 -0.194042 -0.161381 -0.074470 0.282273 0.00000 2.54292548e+00 -1.10784263e+00 3.82648306e-03 5.31608945e+02 -3.79046098e+00 2.54174279e+02 3.53522035e-02 7.63988476e-04 1.04721714e+02 -24.0439 -3.7888 -3.5314 -0.0008 -0.0004 0.0008 2.5746 14.4687 26.1901 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 -23.9771 14.4053 26.1842 26.4478 64.2626 84.9510 99.7318 106.8058 109.2180 112.8465 128.1759 135.2604 181.5739 182.7215 203.0973 207.6895 230.5998 234.7028 248.4053 260.5772 295.1246 310.3508 315.1805 350.6623 361.9825 378.7941 380.7037 386.8922 411.9535 433.6838 433.8312 478.5697 500.9979 538.0897 574.6464 608.6974 609.2069 625.2917 641.4460 680.0292 686.5093 695.7813 702.6048 707.5828 720.6841 730.8123 760.0059 779.5801 783.3493 808.9180 831.4091 844.5906 888.5959 915.4808 935.6870 939.2287 954.5992 958.7361 978.9265 1030.7733 1050.8628 1061.4604 1064.9973 1101.7474 1120.2674 1129.7849 1132.1426 1132.6163 1139.3917 1177.5597 1193.0405 1195.8623 1228.4226 1229.5460 1256.3932 1262.1576 1269.5916 1298.5375 1306.6290 1356.0667 1366.9842 1387.4959 1398.8791 1412.4656 1426.4533 1440.3506 1457.9192 1461.3923 1473.9247 1476.3579 1477.9754 1479.9595 1481.0059 1486.5148 1486.7551 1494.8043 1520.8550 1556.3691 1565.0575 1601.1182 1605.9395 1623.3401 1627.1642 1645.1321 2989.9702 3005.1114 3008.8539 3010.8233 3018.0102 3093.6870 3097.5798 3102.0211 3111.1982 3121.1148 3137.3194 3137.4979 3137.8135 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