Gaussian 09 GINC-KIMIK2026 CBGUSER 000259177 EM64L-G09RevD.01 21-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 270.17879999999985 0 1 AuxInfo=1/0/N:19,18,13,20,21,15,11,7,9,14,12,8,17,10,16,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:40OO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4s5;s1s8;s8;s10;s4;s11;s12s14;s2s5s6;s3s5;s12;s14;s17;s6s20;s7;s7;s9;s9;s11;s13;s13;s13;s15;s18;s18;s18;s19;s19;s19;s6;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15663.inp" -scrdir="/scratch/" chk=000259177.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 000259177 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 17 18 18 18 19 19 19 20 20 21 10 39 16 17 7 9 13 9 16 17 16 21 37 8 22 23 10 11 24 25 12 14 26 15 18 27 28 29 15 19 30 20 31 32 33 34 35 36 21 38 40 1.3856 0.9852 1.2175 1.2109 1.5038 1.494 1.494 1.5081 1.4101 1.4515 1.4366 1.3973 1.0226 1.5054 1.1183 1.1176 1.4126 1.3936 1.122 1.1171 1.406 1.4061 1.0958 1.4027 1.4941 1.1017 1.1016 1.101 1.3998 1.4939 1.0881 1.4627 1.099 1.0989 1.0995 1.0956 1.1044 1.0984 1.3522 1.0905 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 9 9 16 16 16 21 4 4 4 8 8 22 7 7 10 4 4 4 5 5 24 1 1 8 8 8 14 10 10 15 4 4 4 27 27 28 11 11 15 12 12 14 2 2 5 3 3 5 12 12 12 31 31 32 14 14 14 34 34 35 17 17 21 6 6 20 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 39 9 13 13 16 17 17 21 37 37 8 22 23 22 23 23 10 11 11 5 24 25 24 25 25 8 12 12 14 26 26 15 18 18 27 28 29 28 29 29 15 19 19 14 30 30 5 6 6 5 20 20 31 32 33 32 33 33 34 35 36 35 36 36 21 38 38 20 40 40 111.6878 112.074 108.9082 111.9476 117.0674 119.4436 123.2088 122.1499 116.7885 121.053 113.7673 106.7114 112.1827 107.7768 109.6799 106.3098 119.2925 122.5309 118.1482 109.22 109.66 114.0785 106.6849 107.6692 109.2525 114.7937 123.0217 122.1846 120.8942 119.3013 119.7666 118.0476 121.1385 120.8133 108.9007 109.9296 114.6967 106.9769 108.6219 107.4333 119.8306 119.0937 121.0729 120.8747 119.362 119.7628 125.2627 118.1508 116.5704 119.0912 125.8928 114.9731 111.6027 111.6124 111.9251 108.5968 106.4015 106.4127 112.983 110.4052 111.1715 107.2526 107.6364 107.1307 122.7365 114.9266 122.3369 120.3183 116.499 123.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 9 9 9 13 13 13 7 7 7 13 13 13 7 7 7 9 9 9 16 16 16 17 17 17 9 9 17 17 9 9 16 16 21 21 37 37 16 16 37 37 4 4 22 22 23 23 7 7 11 11 7 7 10 10 1 1 8 8 8 8 26 26 10 10 18 18 10 10 10 15 15 15 11 11 19 19 11 11 11 15 15 15 3 3 5 5 17 17 38 38 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 10 10 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 8 12 8 22 23 8 22 23 5 24 25 5 24 25 27 28 29 27 28 29 4 24 25 4 24 25 2 6 2 6 3 20 3 20 2 5 2 5 20 40 20 40 10 11 10 11 10 11 1 12 1 12 14 26 14 26 15 18 15 18 15 19 15 19 14 30 14 30 31 32 33 31 32 33 12 30 12 30 34 35 36 34 35 36 21 38 21 38 6 40 6 40 178.3083 -1.7171 58.8749 177.5947 -66.3609 -176.7065 -57.9867 58.0578 -156.5897 -40.0107 82.8886 80.698 -162.723 -39.8237 62.2875 179.1872 -59.6477 -173.2194 -56.3197 64.8455 -91.1988 150.3474 33.1701 82.9172 -35.5367 -152.7139 -6.4204 175.0723 179.7048 1.1975 8.9874 -173.2536 -177.2764 0.4826 178.9939 -2.3884 0.0502 178.6678 1.8052 -178.3447 -179.2954 0.5546 -146.573 35.401 95.3185 -82.7075 -20.0145 161.9595 1.6599 -178.3149 179.7724 -0.2024 179.4013 -2.8405 1.3538 179.112 179.4163 -0.3301 -0.6109 179.6427 -1.6825 177.7137 -179.4304 -0.0341 0.2898 -179.4468 -179.963 0.3004 -59.7873 61.9358 -178.9153 120.4733 -117.8036 1.3453 0.8324 -179.432 -178.5516 1.1839 -165.9569 -45.8575 72.8996 13.4317 133.531 -107.7119 176.4085 -3.6211 -1.1741 178.7963 0.0753 -179.7644 -179.8929 0.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11919 LenP2D= 37873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00159 0.00436 0.00740 0.00829 0.00850 0.00884 0.00982 0.01229 0.01412 0.01484 0.01529 0.01558 0.01578 0.01806 0.01954 0.01968 0.01979 0.01994 0.02059 0.02086 0.02107 0.02231 0.02303 0.02537 0.04459 0.04530 0.04754 0.06134 0.06421 0.06811 0.06907 0.06986 0.07183 0.07275 0.07294 0.07343 0.09237 0.10006 0.13439 0.13759 0.15190 0.15601 0.15885 0.15998 0.15999 0.16000 0.16000 0.16001 0.16005 0.16013 0.16023 0.16054 0.16099 0.16244 0.16403 0.17743 0.18268 0.22050 0.22867 0.23144 0.23379 0.23490 0.24015 0.24238 0.24532 0.24923 0.24964 0.25020 0.25113 0.25263 0.25958 0.29071 0.31039 0.31510 0.31717 0.31818 0.31848 0.31934 0.32573 0.32946 0.33167 0.33201 0.33448 0.33494 0.33700 0.33748 0.33808 0.33842 0.33970 0.34018 0.34107 0.34207 0.34754 0.35042 0.35286 0.35652 0.36903 0.37612 0.40865 0.41017 0.41743 0.42882 0.43854 0.43949 0.44733 0.45165 0.45565 0.47124 0.48406 0.50647 0.53031 0.81977 0.97377 RFO step: Lambda=-8.03869047D-09. 1 2 0.00025576 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.68117 1.86894 2.38400 2.38561 2.81597 2.79553 2.79858 2.81269 2.67080 2.73637 2.67203 2.62178 1.93025 2.87970 2.09367 2.10980 2.67921 2.66613 2.08187 2.10293 2.68287 2.67769 2.06777 2.67644 2.87239 2.08633 2.08429 2.10896 2.67466 2.87127 2.07457 2.76666 2.09649 2.09765 2.08353 2.08748 2.08747 2.09348 2.58969 2.05972 2.06553 1.92628 1.93636 1.94418 1.97730 2.04609 2.06079 2.17562 2.16561 1.99435 2.12322 1.99639 1.86175 1.95557 1.89737 1.90346 1.84162 2.08656 2.13161 2.06471 1.95744 1.88513 1.96536 1.87614 1.85574 1.92228 2.03517 2.12198 2.12602 2.12541 2.05994 2.09731 2.05841 2.10326 2.12152 1.89878 1.92204 1.98135 1.87903 1.89805 1.88187 2.06443 2.09718 2.12157 2.12730 2.07075 2.08514 2.17867 2.10445 2.00007 2.10707 2.16713 2.00891 1.95988 1.96263 1.92869 1.88047 1.86500 1.86176 1.94874 1.93149 1.94340 1.89283 1.87463 1.86972 2.10757 2.04918 2.12632 2.10629 2.03171 2.14517 3.08519 -0.06190 1.23161 -2.95324 -0.94618 -2.83144 -0.73310 1.27396 -2.98433 -0.92008 1.20642 1.09699 -3.12194 -0.99544 0.99531 3.05085 -1.12049 -3.09017 -1.03464 1.07720 -1.75019 2.46343 0.40506 1.42948 -0.64009 -2.69846 -0.01637 3.12242 3.08438 -0.06002 0.05062 -3.10383 -3.04981 0.07892 -3.13473 0.00954 0.00191 -3.13701 0.01702 -3.13080 -3.11927 0.01609 -2.77942 0.38920 1.42538 -1.68918 -0.57430 2.59432 0.01146 -3.12463 3.12705 -0.00904 3.12949 -0.04672 0.01461 3.12159 -3.13732 0.00741 -0.00151 -3.13997 -0.00937 3.13183 -3.11562 0.02558 0.00703 -3.13208 -3.13773 0.00635 -1.07478 1.04966 3.12788 2.07006 -2.08869 -0.01046 -0.00177 3.13732 3.14022 -0.00387 -2.80511 -0.69482 1.38276 0.33607 2.44636 -1.75924 3.07997 -0.04598 -0.04826 3.10897 0.00429 -3.13066 3.12954 -0.00540 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00007 0.00004 0.00007 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00008 0.00003 0.00005 -0.00008 -0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00003 -0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00002 -0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00045 -0.00059 -0.00031 -0.00034 -0.00038 -0.00013 -0.00016 -0.00020 -0.00001 0.00003 -0.00006 -0.00017 -0.00014 -0.00023 0.00021 0.00028 0.00026 0.00039 0.00046 0.00044 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005 0.00008 0.00005 0.00010 0.00007 -0.00008 -0.00012 -0.00010 -0.00014 -0.00002 0.00001 -0.00006 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00023 0.00026 0.00019 0.00023 0.00033 0.00036 -0.00003 0.00011 -0.00007 0.00007 -0.00005 -0.00012 -0.00002 -0.00008 0.00008 0.00004 -0.00006 -0.00011 -0.00005 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00006 0.00004 0.00004 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00010 0.00004 0.00014 0.00009 -0.00007 -0.00006 -0.00002 -0.00001 2.68113 1.86894 2.38394 2.38557 2.81590 2.79554 2.79855 2.81266 2.67087 2.73639 2.67202 2.62178 1.93025 2.87971 2.09369 2.10982 2.67920 2.66614 2.08189 2.10294 2.68290 2.67765 2.06778 2.67640 2.87238 2.08634 2.08427 2.10898 2.67468 2.87126 2.07457 2.76665 2.09648 2.09766 2.08353 2.08748 2.08748 2.09347 2.58966 2.05972 2.06553 1.92628 1.93642 1.94422 1.97737 2.04609 2.06080 2.17560 2.16561 1.99439 2.12317 1.99646 1.86178 1.95562 1.89729 1.90344 1.84155 2.08656 2.13160 2.06471 1.95747 1.88507 1.96532 1.87619 1.85578 1.92226 2.03522 2.12195 2.12600 2.12542 2.05993 2.09731 2.05842 2.10325 2.12152 1.89879 1.92209 1.98135 1.87905 1.89800 1.88182 2.06444 2.09723 2.12152 2.12729 2.07076 2.08513 2.17864 2.10448 2.00006 2.10705 2.16715 2.00892 1.95986 1.96266 1.92869 1.88048 1.86502 1.86173 1.94872 1.93150 1.94341 1.89282 1.87464 1.86972 2.10758 2.04915 2.12635 2.10630 2.03170 2.14517 3.08474 -0.06249 1.23130 -2.95358 -0.94656 -2.83157 -0.73326 1.27376 -2.98434 -0.92004 1.20636 1.09682 -3.12207 -0.99567 0.99553 3.05113 -1.12023 -3.08978 -1.03418 1.07764 -1.75022 2.46341 0.40502 1.42943 -0.64012 -2.69851 -0.01629 3.12246 3.08448 -0.05995 0.05054 -3.10395 -3.04991 0.07878 -3.13475 0.00955 0.00184 -3.13704 0.01701 -3.13083 -3.11923 0.01612 -2.77920 0.38947 1.42557 -1.68895 -0.57398 2.59469 0.01142 -3.12452 3.12698 -0.00896 3.12944 -0.04683 0.01459 3.12150 -3.13723 0.00745 -0.00157 -3.14007 -0.00941 3.13180 -3.11559 0.02562 0.00703 -3.13207 -3.13769 0.00640 -1.07478 1.04966 3.12786 2.07001 -2.08873 -0.01052 -0.00172 3.13736 3.14026 -0.00385 -2.80509 -0.69481 1.38277 0.33611 2.44639 -1.75921 3.08007 -0.04594 -0.04812 3.10906 0.00421 -3.13072 3.12952 -0.00541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001198 0.000256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559528e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 17 18 18 18 19 19 19 20 20 21 10 39 16 17 7 9 13 9 16 17 16 21 37 8 22 23 10 11 24 25 12 14 26 15 18 27 28 29 15 19 30 20 31 32 33 34 35 36 21 38 40 1.4188 0.989 1.2616 1.2624 1.4901 1.4793 1.4809 1.4884 1.4133 1.448 1.414 1.3874 1.0214 1.5239 1.1079 1.1165 1.4178 1.4109 1.1017 1.1128 1.4197 1.417 1.0942 1.4163 1.52 1.104 1.103 1.116 1.4154 1.5194 1.0978 1.4641 1.1094 1.11 1.1026 1.1046 1.1046 1.1078 1.3704 1.09 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 9 9 16 16 16 21 4 4 4 8 8 22 7 7 10 4 4 4 5 5 24 1 1 8 8 8 14 10 10 15 4 4 4 27 27 28 11 11 15 12 12 14 2 2 5 3 3 5 12 12 12 31 31 32 14 14 14 34 34 35 17 17 21 6 6 20 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 39 9 13 13 16 17 17 21 37 37 8 22 23 22 23 23 10 11 11 5 24 25 24 25 25 8 12 12 14 26 26 15 18 18 27 28 29 28 29 29 15 19 19 14 30 30 5 6 6 5 20 20 31 32 33 32 33 33 34 35 36 35 36 36 21 38 38 20 40 40 110.3678 110.9451 111.3935 113.2911 117.2322 118.0743 124.6538 124.0801 114.2679 121.6514 114.3845 106.6704 112.0458 108.7114 109.0604 105.5168 119.551 122.1322 118.2993 112.1531 108.0098 112.607 107.4952 106.3258 110.1386 116.6068 121.5806 121.8119 121.7773 118.0259 120.167 117.9381 120.5078 121.5539 108.7919 110.1246 113.5227 107.6602 108.7501 107.8234 118.2834 120.1595 121.5571 121.885 118.645 119.4698 124.8283 120.5761 114.5954 120.7259 124.1676 115.102 112.2931 112.4503 110.5056 107.7433 106.8566 106.671 111.6544 110.6661 111.3486 108.4509 107.4086 107.1273 120.7551 117.4093 121.8294 120.6816 116.4084 122.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 9 9 9 13 13 13 7 7 7 13 13 13 7 7 7 9 9 9 16 16 16 17 17 17 9 9 17 17 9 9 16 16 21 21 37 37 16 16 37 37 4 4 22 22 23 23 7 7 11 11 7 7 10 10 1 1 8 8 8 8 26 26 10 10 18 18 10 10 10 15 15 15 11 11 19 19 11 11 11 15 15 15 3 3 5 5 17 17 38 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 10 10 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 8 12 8 22 23 8 22 23 5 24 25 5 24 25 27 28 29 27 28 29 4 24 25 4 24 25 2 6 2 6 3 20 3 20 2 5 2 5 20 40 20 40 10 11 10 11 10 11 1 12 1 12 14 26 14 26 15 18 15 18 15 19 15 19 14 30 14 30 31 32 33 31 32 33 12 30 12 30 34 35 36 34 35 36 21 38 21 38 6 40 6 176.7684 -3.5464 70.5658 -169.208 -54.2122 -162.2297 -42.0035 72.9923 -170.9895 -52.7165 69.1229 62.853 -178.8739 -57.0345 57.0273 174.8008 -64.1995 -177.0539 -59.2804 61.7193 -100.2785 141.1441 23.2081 81.9032 -36.6742 -154.6102 -0.9379 178.9014 176.7219 -3.4388 2.9004 -177.8363 -174.7413 4.522 -179.6069 0.5464 0.1093 -179.7374 0.9751 -179.3818 -178.721 0.9221 -159.2492 22.2997 81.6682 -96.783 -32.9052 148.6437 0.6563 -179.0281 179.1667 -0.5177 179.3068 -2.6766 0.837 178.8537 -179.755 0.4244 -0.0863 -179.9068 -0.5367 179.4406 -178.5116 1.4656 0.4029 -179.4549 -179.7785 0.3637 -61.5804 60.1408 179.2144 118.6056 -119.6732 -0.5996 -0.1017 179.755 179.9214 -0.2219 -160.7208 -39.8103 79.2263 19.2557 140.1662 -100.7972 176.4696 -2.6347 -2.7651 178.1307 0.2456 -179.3736 179.3096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17879999999985 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3.093376 4.194090 1.781642 0.000000 5.121128 3.026605 5.166048 2.181274 3.443443 4.652425 2.799431 4.283419 2.807566 5.262637 5.028733 6.623114 1.116014 6.431111 7.093138 3.460316 4.651012 7.765607 7.422951 5.582699 5.567434 2.901326 2.750657 3.793515 2.628925 4.714086 1.804577 1.793189 0.000000 4.638554 9.181794 5.922832 6.240289 7.330242 9.634299 5.452277 3.928805 6.378654 3.423221 3.428727 2.168379 7.628672 2.176538 1.097817 8.677397 7.041178 2.758042 2.771446 8.328432 9.495454 5.891108 5.901952 5.456819 6.994937 4.342418 7.732802 8.274670 8.186391 0.000000 2.956757 9.638172 7.947921 6.682289 8.470794 10.828419 5.316830 4.247921 7.106212 2.904947 4.880884 2.195585 7.749316 4.528173 3.299965 9.576583 8.757346 1.109415 5.805108 10.205604 11.110729 5.435584 5.274610 6.490220 7.321556 5.956201 7.686556 8.713231 7.936206 3.523531 0.000000 2.945395 9.019345 7.533396 6.550871 7.942886 10.243442 5.315561 4.243308 6.597975 2.898165 4.886283 2.198006 7.733716 4.537035 3.308254 8.991273 8.281326 1.110031 5.816641 9.718944 10.569389 5.767322 5.076141 5.863896 6.671593 5.954793 7.923719 8.640318 7.819013 3.532147 1.792643 0.000000 4.021181 9.977529 7.660542 7.150992 8.547860 10.903532 5.990885 4.646729 7.321371 3.462596 4.858720 2.167983 8.420600 4.066840 2.653131 9.753657 8.609736 1.102555 5.071708 10.006408 11.023399 6.340067 6.061691 6.491948 7.636942 5.936102 8.495501 9.266226 8.715970 2.384835 1.776465 1.774823 0.000000 6.277065 8.910328 4.696209 6.222884 6.702113 8.751605 5.996591 4.636195 6.223932 4.872905 3.448726 4.105511 7.608694 2.183474 2.699573 8.105706 5.949709 5.122699 1.104649 6.968310 8.277638 6.508530 6.715496 5.302995 7.090144 3.793232 7.782831 7.950472 8.387638 2.471429 5.884103 5.792905 4.844847 0.000000 6.227360 7.470985 2.999109 5.004557 5.162257 7.087233 5.168700 4.110560 4.941474 4.843483 2.737578 4.583297 6.322731 2.171070 3.385228 6.555321 4.261305 5.911983 1.104643 5.217703 6.542904 5.743266 5.994296 4.140075 5.921702 2.577022 6.583751 6.490336 7.178824 3.699033 6.652353 6.482873 5.937397 1.792451 0.000000 6.251521 8.601231 4.377095 5.593438 6.365534 8.370123 5.470570 4.308316 5.953542 4.862628 3.005688 4.432719 6.807513 2.182068 3.174798 7.763824 5.587340 5.660179 1.107822 6.563246 7.869202 5.742787 6.394047 5.264265 6.945450 3.064329 6.784629 7.104460 7.719653 3.338756 6.181471 6.480156 5.595595 1.783192 1.779967 0.000000 9.090194 2.480373 5.108331 5.301945 3.283001 1.021444 6.679331 7.559917 4.527525 8.748906 7.515580 9.754649 4.971420 8.637372 9.676306 2.056673 3.848441 11.064563 8.935908 3.327531 2.110799 7.267336 6.823166 5.277014 4.487980 6.749026 5.884623 4.117827 5.035337 10.585885 11.631304 11.017471 11.767247 9.761936 8.106395 9.381351 0.000000 8.900762 5.228971 2.676298 5.280235 3.442210 3.395627 6.565267 6.675341 4.698975 7.950195 5.843593 8.464262 5.775467 6.477551 7.783663 3.968893 2.191036 9.919762 6.077091 1.089957 2.154417 7.188566 7.233960 4.749430 5.490458 4.886417 6.408608 5.084537 6.534332 8.433394 10.622051 10.177978 10.294114 6.792027 5.039455 6.376540 4.250331 0.000000 0.988999 7.774737 7.136545 5.211206 7.037296 9.282700 3.790745 3.250201 5.567121 1.991959 4.416132 2.523227 6.113689 4.709490 3.925272 7.933142 7.659058 2.423286 6.212708 9.117728 9.802342 4.023135 3.363680 5.171236 5.522902 5.364500 6.189866 7.135836 6.059498 4.644330 2.321347 2.266363 3.521007 6.579233 6.768189 6.722725 9.973396 9.737219 0.000000 10.010279 4.438845 4.565728 6.064700 3.873103 2.113880 7.511875 8.055087 5.360972 9.343810 7.578850 10.115758 6.046718 8.473008 9.696406 3.424848 3.477621 11.532508 8.351927 2.168027 1.093030 8.101681 7.948171 5.810446 5.760448 6.647958 6.809908 5.111963 6.504445 10.470194 12.184987 11.639475 12.063280 9.117031 7.367638 8.693236 2.412062 2.539104 10.895316 0.000000 0.5823874 0.1693846 0.1410009 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11765 LenP2D= 37304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.203147378445 -970.912632108035 0.290515270410 -971.522661351261 -0.610029243226 -971.623909450529 -0.101248099269 -971.670034787972 -0.046125337443 -971.684161194053 -0.014126406081 -971.684952469089 -0.000791275036 -971.685008136493 -0.000055667404 -971.685026723098 -0.000018586605 -971.685155191450 -0.000128468352 -971.685153984928 0.000001206522 -971.685155795149 -0.000001810221 -971.685155815572 -0.000000020423 -971.685155880092 -0.000000064520 -971.685155884727 -0.000000004634 -971.685155884991 -0.000000000265 -971.685155885053 -0.000000000062 -971.685155885034 0.000000000019 -971.685155885 18 9.677567696570e+02 -5.677855892213e+03 2.033692150117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36859543e-01 2.97652476e-01 2.19778688e-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 8 8 8 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 1 1 1 1 1 -0.007404744 -0.022364526 0.003798474 0.006527847 -0.064857329 0.007859157 -0.063256135 0.035220588 0.003558060 -0.003273711 -0.009930863 0.008820798 0.009433214 -0.004813675 -0.002257095 -0.012397116 0.015071159 -0.002042729 0.003907012 -0.003777765 -0.006562619 -0.002721169 -0.003725361 0.000564219 -0.002694731 0.011052725 -0.000229330 0.008163190 0.009143761 -0.003980268 0.004112005 0.004264101 -0.005370431 -0.001247923 0.002578729 0.000165769 0.005016866 0.013871170 -0.006895900 0.002093800 0.006137100 -0.000869099 0.001634748 -0.000326353 -0.000519076 0.007039640 0.051565159 -0.000992524 0.056708506 -0.035429354 0.002332153 -0.007298024 -0.002118512 0.003697565 0.007921860 0.010884543 0.000195193 -0.015718227 0.014293284 -0.002527728 0.017841152 -0.014227525 0.000911148 0.003888358 -0.001071837 0.004593090 0.001424858 0.002848196 -0.001251486 0.008757916 -0.005663766 -0.008377358 0.001230524 0.003443464 -0.003924463 -0.003056179 -0.001581065 0.000483902 -0.002652192 -0.000266237 -0.001666058 -0.001080090 -0.000819946 0.000118475 -0.002808442 -0.006195467 0.005609502 -0.003751499 0.003804150 0.002228697 -0.004778939 -0.005143998 -0.002318285 -0.000749421 -0.004969014 0.005754177 0.000147744 0.002360965 -0.000013359 -0.005053452 0.002375113 0.002832924 0.000790643 -0.000471533 -0.000798160 -0.000380491 0.003106607 -0.005487686 -0.003955852 -0.002963608 0.000410226 0.002262319 0.000785113 0.000137649 -0.002506248 -0.000893462 0.001558140 -0.002117617 -0.001194732 0.000454335 0.064857329 0.013118754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.702117347146 -971.702123759583 -0.000006412437 -971.702123597368 0.000000162215 -971.702123780942 -0.000000183575 -971.702123792844 -0.000000011901 -971.702123793410 -0.000000000566 -971.702123793633 -0.000000000223 -971.702123793614 0.000000000019 -971.702123793611 0.000000000003 -971.702123794 9 9.670632297253e+02 -5.618412433970e+03 2.004242218201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85946 0.94601 0.89936 1.13995 1.05192 1.26325 0.35119 0.31660 0.48034 1.13252 0.85917 0.97225 0.86321 1.29870 1.02030 1.06222 0.43454 0.22679 0.38615 1.13252 0.85915 0.97339 0.86527 1.11016 1.23895 1.02761 0.26031 0.39276 0.38127 1.15941 0.83086 0.83402 0.74147 0.89521 1.14390 0.96703 0.06813 0.32048 0.12272 1.15928 0.83092 0.82864 0.72137 0.96298 0.97089 1.13007 0.10277 0.07454 0.43801 1.15913 0.83118 0.82975 0.71082 0.98736 0.99190 1.15226 0.17732 0.08165 0.44357 1.17429 0.81413 0.72703 0.68238 0.79117 0.90332 0.95192 0.03345 0.16066 0.23301 1.17433 0.81390 0.75067 0.39299 0.87387 0.92070 0.81051 -0.08095 -0.12390 0.15602 1.17434 0.81419 0.73682 0.67179 0.81164 0.93978 0.86146 0.05469 0.19422 0.09190 1.17441 0.81380 0.76084 0.43519 0.94136 0.74284 0.85373 0.12195 0.05141 0.18838 1.17435 0.81384 0.74813 0.60754 0.93045 0.90700 0.78637 0.19540 0.09805 0.24376 1.17432 0.81401 0.74664 0.37419 0.86594 0.91486 0.82223 -0.07971 -0.16675 0.17888 1.17428 0.81429 0.73335 0.69662 0.89969 0.88572 0.89398 0.17721 0.17824 0.16715 1.17439 0.81403 0.75447 0.37796 0.88981 0.89989 0.79260 -0.18206 -0.13220 0.13791 1.17438 0.81397 0.74849 0.57470 0.90064 0.90851 0.80610 0.24213 0.20679 0.25379 1.17445 0.81439 0.79335 0.13412 0.84302 0.86704 0.79291 0.17849 0.03997 0.15989 1.17455 0.81411 0.79606 0.22162 0.91320 0.82413 0.75122 0.02929 0.07369 0.16513 1.17419 0.81432 0.71885 0.74733 0.89047 0.92921 0.91057 0.18316 0.29844 0.20597 1.17419 0.81430 0.72232 0.73480 0.93868 0.87166 0.92075 0.25667 0.16604 0.23071 1.17429 0.81422 0.74937 0.51683 0.88112 0.94529 0.82447 -0.05298 0.16309 0.25540 1.17443 0.81422 0.76902 0.44098 0.98928 0.82367 0.76773 0.12639 0.02513 0.21533 0.51146 0.25898 0.50898 0.26014 0.50972 0.21219 0.50750 0.24795 0.50805 0.18626 0.51336 0.26364 0.51555 0.25906 0.50878 0.28161 0.51737 0.24950 0.50747 0.26057 0.50773 0.26621 0.51019 0.24086 0.51193 0.27744 0.50757 0.23849 0.50839 0.26534 0.48674 0.16470 0.50682 0.23472 0.48480 0.14857 0.51224 0.23274 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 O O O 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 H H H H H -0.440380 -0.255855 -0.241387 -0.083226 -0.219450 -0.364934 -0.471366 0.311845 -0.350824 -0.083919 -0.504896 0.355389 -0.620537 0.473187 -0.629498 0.202366 0.237015 -0.872510 -0.830115 -0.271087 -0.146177 0.229557 0.230885 0.278091 0.244556 0.305690 0.222996 0.225384 0.209612 0.233122 0.231956 0.226055 0.248953 0.210630 0.253941 0.226271 0.348558 0.258460 0.366628 0.255017 0.00000 1.12567344e+00 2.59587486e-01 1.98144583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8612 0.6598 0.5036 2.9791 -77.0398 -127.8132 -125.0135 14.8809 -7.6888 0.9607 32.9157 -17.8577 -15.0580 14.8809 -7.6888 0.9607 149.3994 23.6191 -1.4877 -21.7757 37.7286 33.5205 -2.0135 -9.2792 -6.1190 15.2808 -5600.3613 -2072.7576 -504.1384 319.8200 -24.5461 41.5553 -27.3105 120.0082 -13.6727 -1504.0069 -1366.6155 -420.5535 -22.3812 -22.5349 -14.2947 0 -971.7021238 3.406E-9 9.228E-6 24.472015,-13.2767558,-11.1952592,11.0635866,-5.7164506,0.7142281 C01 [X(C15H19N3O3)] 1.1256734 0.2595875 0.1981446 @ -0.000010154 0.000013715 -0.000013170 -0.000007044 0.000034273 -0.000008548 0.000018079 -0.000012103 0.000002375 -0.000012255 -0.000019200 0.000007494 -0.000021284 -0.000002836 0.000003655 -0.000010538 -0.000010525 0.000003751 0.000018100 0.000020891 0.000002704 -0.000000500 0.000006177 -0.000001320 0.000014875 0.000010678 -0.000002771 0.000010923 -0.000015940 0.000007607 -0.000013747 0.000000231 -0.000000553 -0.000004304 0.000015726 -0.000005775 0.000001217 0.000019204 -0.000008107 0.000020546 -0.000002484 -0.000008069 -0.000010597 -0.000006672 0.000001533 0.000024913 -0.000037311 0.000012794 -0.000007974 0.000013677 -0.000008392 -0.000002086 0.000001551 -0.000008247 -0.000005743 -0.000001656 0.000001877 0.000008584 -0.000005988 0.000006370 -0.000006210 0.000000122 -0.000001622 -0.000007275 -0.000003022 -0.000003824 -0.000006444 -0.000006552 -0.000001986 -0.000007417 0.000000635 0.000001179 -0.000005402 -0.000004346 0.000000464 0.000002401 0.000000915 0.000002895 -0.000001114 -0.000002803 0.000001085 -0.000001724 -0.000010649 0.000004708 0.000001152 -0.000006087 -0.000000234 0.000002955 0.000002185 -0.000001911 0.000003751 0.000005606 -0.000001030 -0.000004000 0.000003177 -0.000000001 0.000000925 0.000002880 0.000000936 0.000003401 -0.000000952 -0.000001159 0.000002917 0.000001749 -0.000000178 0.000003852 0.000000818 0.000001222 0.000003963 -0.000000513 0.000002247 0.000000059 -0.000002715 0.000003364 0.000001114 0.000002125 0.000006475 0.000002083 -0.000003983 0.000002160 270.17879999999985 AuxInfo=1/0/N:19,18,13,20,21,15,11,7,9,14,12,8,17,10,16,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:40OO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4s5;s1s8;s8;s10;s4;s11;s12s14;s2s5s6;s3s5;s12;s14;s17;s6s20;s7;s7;s9;s9;s11;s13;s13;s13;s15;s18;s18;s18;s19;s19;s19;s6;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259177 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:19,18,13,20,21,15,11,7,9,14,12,8,17,10,16,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:40OO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4s5;s1s8;s8;s10;s4;s11;s12s14;s2s5s6;s3s5;s12;s14;s17;s6s20;s7;s7;s9;s9;s11;s13;s13;s13;s15;s18;s18;s18;s19;s19;s19;s6;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16646.inp" -scrdir="/scratch/" chk=000259177-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 000259177 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000108 0.000026 0.068253 0.015537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.943217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.4048770387 248 580 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 270.17879999999985 AuxInfo=1/0/N:19,18,13,20,21,15,11,7,9,14,12,8,17,10,16,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:40OO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4s5;s1s8;s8;s10;s4;s11;s12s14;s2s5s6;s3s5;s12;s14;s17;s6s20;s7;s7;s9;s9;s11;s13;s13;s13;s15;s18;s18;s18;s19;s19;s19;s6;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916877 0.000000 6.338641 4.725941 0.000000 4.238153 3.622606 3.313567 0.000000 6.152435 2.371839 2.357630 2.462591 0.000000 8.394394 2.325006 4.088504 4.546137 2.379145 0.000000 2.805400 4.739789 4.271057 1.490148 3.774720 5.951872 0.000000 2.413488 5.794702 4.088974 2.533328 4.368956 6.720785 1.523870 0.000000 4.681007 2.829667 2.803451 1.479329 1.488414 3.742327 2.446424 3.093798 0.000000 1.418812 6.821070 5.307105 3.814447 5.590653 7.943081 2.542318 1.417776 4.223005 0.000000 3.703164 6.145801 3.230644 2.935659 4.255174 6.578364 2.568993 1.410857 3.341878 2.428411 0.000000 2.477580 7.969915 5.790731 4.991808 6.516921 8.892378 3.863177 2.479464 5.264199 1.419716 2.835256 0.000000 5.131979 3.316297 4.366630 1.480944 2.989344 4.418655 2.454324 3.813880 2.472673 4.991452 4.313336 6.269209 0.000000 4.247425 7.382668 3.925821 4.339360 5.385016 7.666980 3.877030 2.470608 4.566961 2.829592 1.416972 2.475263 5.729571 0.000000 3.746904 8.188444 5.180762 5.171411 6.399690 8.741436 4.354527 2.831017 5.375840 2.430159 2.431390 1.416309 6.548585 1.415368 0.000000 7.048955 1.261558 3.665062 3.364973 1.413326 1.413978 4.684174 5.535040 2.477515 6.696779 5.597289 7.725847 3.330429 6.769527 7.728457 0.000000 6.804717 3.701252 1.262408 3.233715 1.448025 2.827762 4.484136 4.700385 2.518086 5.970567 4.133599 6.657533 3.953343 5.033988 6.228449 2.534098 0.000000 2.936131 9.156271 7.249556 6.340538 7.880881 10.238550 5.091861 3.867568 6.568496 2.552843 4.355203 1.520001 7.543540 3.872089 2.563093 9.024431 8.095750 0.000000 5.766403 8.071010 3.876853 5.252413 5.847818 7.924045 5.112778 3.855041 5.379102 4.348921 2.545537 3.871736 6.594688 1.519412 2.561803 7.260507 5.121275 5.123576 0.000000 8.255958 4.139039 2.411039 4.502506 2.457428 2.396490 5.853906 6.143740 3.825286 7.430271 5.511656 8.089299 4.914422 6.328959 7.577635 2.879061 1.464052 9.531949 6.188255 0.000000 8.918401 3.608731 3.632118 5.010335 2.782986 1.387386 6.441945 6.981971 4.271313 8.261792 6.555159 9.057258 5.090824 7.494890 8.688483 2.474408 2.464429 10.467803 7.484187 1.370402 0.000000 3.068086 5.378512 5.016068 2.096482 4.554108 6.582789 1.107919 2.152418 3.372930 2.982629 3.120900 4.278502 2.523234 4.375647 4.814846 5.371681 5.221169 5.423866 5.581772 6.510550 7.068923 0.000000 2.423154 4.619537 4.989222 2.171622 4.131102 6.197689 1.116458 2.163297 2.692857 2.673118 3.414355 4.069977 2.852563 4.595966 4.828288 4.829255 5.072426 5.071150 5.927807 6.429957 6.873141 1.770814 0.000000 4.370743 3.755185 2.456984 2.099972 2.101184 4.421669 2.608231 2.666719 1.101679 3.687075 2.715423 4.518557 3.403561 3.744145 4.511512 3.289763 2.615023 5.831259 4.553824 4.035881 4.727395 3.655526 2.900786 0.000000 4.688264 2.354258 3.813702 2.166206 2.094027 3.891536 2.815277 3.646557 1.112825 4.535566 4.190664 5.661557 2.756514 5.377185 5.990962 2.499067 3.376689 6.809109 6.311867 4.528631 4.708433 3.731185 2.603928 1.815562 0.000000 4.565277 5.641471 2.397896 2.551828 3.580017 5.787653 2.755184 2.153738 2.984516 3.412835 1.094217 3.929172 3.844179 2.182526 3.429612 4.942641 3.278052 5.449045 2.755005 4.583180 5.655692 3.267116 3.729982 2.546660 4.004005 0.000000 5.217756 4.375855 4.978546 2.113169 3.958743 5.343910 2.665361 3.975413 3.411605 5.104315 4.480363 6.368185 1.104039 5.867629 6.661474 4.365923 4.721787 7.617622 6.733882 5.651844 5.903206 2.257829 3.208068 4.204761 3.775275 4.047233 0.000000 6.153120 2.934835 4.178963 2.129250 2.649548 3.593633 3.411557 4.626363 2.731465 5.896663 4.872495 7.101951 1.102957 6.256656 7.224975 2.751848 3.523742 8.441627 6.919008 4.208899 4.229871 3.547238 3.856498 3.729255 3.093376 4.194089 1.781642 0.000000 5.121128 3.026606 5.166048 2.181274 3.443443 4.652425 2.799431 4.283419 2.807565 5.262638 5.028733 6.623114 1.116014 6.431111 7.093137 3.460316 4.651011 7.765607 7.422951 5.582699 5.567434 2.901326 2.750657 3.793515 2.628926 4.714086 1.804577 1.793190 0.000000 4.638553 9.181794 5.922831 6.240290 7.330241 9.634300 5.452277 3.928804 6.378654 3.423220 3.428727 2.168379 7.628671 2.176537 1.097817 8.677397 7.041178 2.758041 2.771447 8.328432 9.495454 5.891108 5.901951 5.456819 6.994936 4.342418 7.732802 8.274669 8.186391 0.000000 2.956757 9.638172 7.947921 6.682289 8.470794 10.828419 5.316830 4.247921 7.106212 2.904947 4.880884 2.195585 7.749316 4.528174 3.299965 9.576582 8.757346 1.109416 5.805108 10.205604 11.110729 5.435584 5.274610 6.490220 7.321556 5.956201 7.686556 8.713231 7.936206 3.523531 0.000000 2.945395 9.019346 7.533396 6.550872 7.942886 10.243443 5.315562 4.243308 6.597975 2.898166 4.886284 2.198007 7.733717 4.537036 3.308254 8.991274 8.281326 1.110032 5.816642 9.718944 10.569389 5.767322 5.076142 5.863896 6.671593 5.954794 7.923720 8.640318 7.819014 3.532147 1.792643 0.000000 4.021181 9.977528 7.660541 7.150992 8.547860 10.903532 5.990885 4.646728 7.321371 3.462595 4.858720 2.167983 8.420600 4.066840 2.653130 9.753657 8.609735 1.102555 5.071708 10.006407 11.023398 6.340066 6.061690 6.491947 7.636942 5.936101 8.495501 9.266226 8.715970 2.384834 1.776465 1.774822 0.000000 6.277065 8.910328 4.696210 6.222884 6.702113 8.751606 5.996591 4.636195 6.223933 4.872905 3.448726 4.105511 7.608694 2.183473 2.699573 8.105707 5.949709 5.122699 1.104649 6.968311 8.277638 6.508530 6.715496 5.302995 7.090144 3.793233 7.782832 7.950472 8.387638 2.471429 5.884104 5.792905 4.844846 0.000000 6.227360 7.470985 2.999109 5.004557 5.162256 7.087233 5.168700 4.110559 4.941474 4.843483 2.737578 4.583297 6.322730 2.171070 3.385228 6.555321 4.261305 5.911983 1.104643 5.217703 6.542904 5.743265 5.994296 4.140075 5.921702 2.577022 6.583752 6.490336 7.178824 3.699033 6.652353 6.482873 5.937397 1.792451 0.000000 6.251520 8.601231 4.377095 5.593438 6.365533 8.370123 5.470570 4.308316 5.953541 4.862627 3.005688 4.432718 6.807513 2.182067 3.174799 7.763824 5.587339 5.660178 1.107821 6.563245 7.869201 5.742786 6.394046 5.264265 6.945450 3.064329 6.784629 7.104459 7.719653 3.338756 6.181471 6.480156 5.595595 1.783193 1.779967 0.000000 9.090193 2.480373 5.108331 5.301944 3.283001 1.021444 6.679331 7.559917 4.527525 8.748906 7.515580 9.754650 4.971419 8.637373 9.676306 2.056673 3.848442 11.064563 8.935908 3.327531 2.110799 7.267335 6.823166 5.277014 4.487980 6.749025 5.884623 4.117827 5.035336 10.585885 11.631304 11.017471 11.767247 9.761936 8.106395 9.381351 0.000000 8.900761 5.228970 2.676299 5.280235 3.442209 3.395627 6.565267 6.675341 4.698975 7.950195 5.843593 8.464262 5.775467 6.477551 7.783664 3.968893 2.191037 9.919761 6.077091 1.089956 2.154417 7.188566 7.233960 4.749429 5.490458 4.886417 6.408608 5.084537 6.534332 8.433394 10.622051 10.177979 10.294114 6.792027 5.039455 6.376540 4.250330 0.000000 0.988999 7.774737 7.136545 5.211207 7.037296 9.282701 3.790746 3.250201 5.567121 1.991959 4.416133 2.523228 6.113689 4.709490 3.925272 7.933142 7.659058 2.423286 6.212708 9.117728 9.802343 4.023135 3.363680 5.171236 5.522902 5.364501 6.189866 7.135836 6.059498 4.644329 2.321346 2.266364 3.521007 6.579234 6.768190 6.722725 9.973396 9.737219 0.000000 10.010280 4.438845 4.565729 6.064700 3.873104 2.113881 7.511876 8.055087 5.360973 9.343811 7.578850 10.115759 6.046718 8.473009 9.696406 3.424849 3.477622 11.532508 8.351927 2.168027 1.093031 8.101681 7.948172 5.810447 5.760448 6.647958 6.809909 5.111964 6.504446 10.470194 12.184987 11.639476 12.063280 9.117031 7.367639 8.693236 2.412063 2.539104 10.895317 0.000000 C15H19N3O3 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 0 270.17879999999985 AuxInfo=1/0/N:19,18,13,20,21,15,11,7,9,14,12,8,17,10,16,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:40OO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s4s5;s1s8;s8;s10;s4;s11;s12s14;s2s5s6;s3s5;s12;s14;s17;s6s20;s7;s7;s9;s9;s11;s13;s13;s13;s15;s18;s18;s18;s19;s19;s19;s6;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5823874 0.1693846 0.1410009 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= 13530 NPrTT= 69133 LenC2= 11765 LenP2D= 37304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.220715506825 -970.759650549442 0.461064957382 -971.520539591348 -0.760889041906 -971.635605880305 -0.115066288957 -971.681882806037 -0.046276925731 -971.700283844551 -0.018401038514 -971.701851946178 -0.001568101627 -971.701976363720 -0.000124417542 -971.702024417796 -0.000048054076 -971.702170702023 -0.000146284227 -971.702167744504 0.000002957519 -971.702171484042 -0.000003739538 -971.702171463059 0.000000020983 -971.702171544845 -0.000000081786 -971.702171556215 -0.000000011371 -971.702171556703 -0.000000000487 -971.702171556727 -0.000000000025 -971.702171556769 -0.000000000042 -971.702171557 18 9.670629633751e+02 -5.618412031010e+03 2.004242019039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409949. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.28D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.63D+02 2.41D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.30D-01 6.86D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.00D-04 1.52D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.05D-08 3.06D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.51D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.806 4.271 213.160 -15.322 9.038 116.177 418.727 43.308 446.808 -29.817 35.799 195.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3743.900S 2018-02-21T09:16:52.000+01:00 -18.78006 -18.75684 -18.74792 -14.07679 -14.06290 -13.98929 -10.05454 -10.01963 -9.98809 -9.95317 -9.94557 -9.92890 -9.91396 -9.90335 -9.90268 -9.89857 -9.89449 -9.88974 -9.88537 -9.87293 -9.86912 -0.99437 -0.95862 -0.95521 -0.90439 -0.87142 -0.82537 -0.76287 -0.73527 -0.69928 -0.68651 -0.66714 -0.63014 -0.61598 -0.60771 -0.60244 -0.59742 -0.55607 -0.53151 -0.51917 -0.51353 -0.49993 -0.46929 -0.45354 -0.44429 -0.42948 -0.42750 -0.40908 -0.40552 -0.39465 -0.38247 -0.38011 -0.37525 -0.37091 -0.36270 -0.35906 -0.35585 -0.35161 -0.34670 -0.34533 -0.34171 -0.33214 -0.32808 -0.32243 -0.31879 -0.31045 -0.30512 -0.28690 -0.27244 -0.26194 -0.24654 -0.24236 -0.22556 -0.21715 -0.19829 -0.17321 -0.16165 -0.08552 -0.04372 -0.01730 -0.00663 0.02843 0.03621 0.04632 0.07600 0.08772 0.09950 0.10334 0.10714 0.11321 0.11606 0.11667 0.12105 0.12429 0.13978 0.14360 0.14855 0.15418 0.15962 0.16550 0.16873 0.17280 0.17830 0.17974 0.18263 0.18776 0.18946 0.19140 0.20073 0.20634 0.20945 0.21667 0.21914 0.23314 0.23900 0.24646 0.25063 0.25540 0.26999 0.27472 0.27834 0.28247 0.28626 0.29264 0.30595 0.31490 0.31493 0.32200 0.32488 0.32793 0.33464 0.33903 0.34199 0.34739 0.35469 0.36316 0.36715 0.36849 0.37623 0.38557 0.39545 0.40359 0.40749 0.41368 0.42355 0.42944 0.44406 0.44961 0.45120 0.45743 0.46597 0.47005 0.48029 0.48798 0.49508 0.49772 0.51637 0.52181 0.53289 0.53927 0.54987 0.56501 0.57188 0.59205 0.61079 0.61482 0.64034 0.65032 0.66110 0.68978 0.71200 0.72298 0.73051 0.73682 0.75825 0.76154 0.77367 0.78386 0.79066 0.79669 0.81145 0.81894 0.82914 0.84526 0.87290 0.88009 0.88882 0.90884 0.91714 0.94148 0.94707 0.96703 0.97550 0.98618 1.00461 1.01215 1.02102 1.03543 1.04015 1.05830 1.06414 1.07999 1.09330 1.10422 1.12099 1.13861 1.14106 1.14406 1.16270 1.18092 1.18496 1.19362 1.23443 1.25543 1.28336 1.29884 1.30531 1.31568 1.34132 1.39698 1.40348 1.48289 1.50445 1.59536 1.70390 1.73416 1.74065 22.29835 22.34000 22.38396 22.49449 22.54070 22.56973 22.60212 22.60539 22.64120 22.65264 22.66364 22.67192 22.72787 22.73797 22.83739 31.42491 31.49250 31.54677 41.53297 41.54725 41.56921 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 O O O 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 H H H H H -0.440385 -0.255846 -0.241374 -0.083204 -0.219423 -0.364960 -0.471349 0.311716 -0.350821 -0.083824 -0.504759 0.355232 -0.620605 0.473159 -0.629465 0.202383 0.236920 -0.872462 -0.830085 -0.271069 -0.146172 0.229572 0.230890 0.278060 0.244583 0.305677 0.223002 0.225414 0.209625 0.233112 0.231958 0.226051 0.248947 0.210631 0.253927 0.226272 0.348561 0.258457 0.366623 0.255029 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C C C C C C C C -0.073761 -0.255846 -0.241374 -0.083204 -0.219423 -0.016399 -0.010888 0.311716 0.171822 -0.083824 -0.199082 0.355232 0.037437 0.473159 -0.396353 0.202383 0.236920 -0.165506 -0.139255 -0.012612 0.108857 0.00000 -1.12533844e+00 2.32341306e-01 -2.31424034e-01 2.49806184e+02 4.27106637e+00 2.13159822e+02 -1.53224486e+01 9.03785365e+00 1.16177049e+02 -3.8602 -0.0005 0.0002 0.0006 1.2673 10.7538 22.9324 28.6189 45.5007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8549 28.5912 45.4831 66.2000 86.4751 90.7766 95.8856 113.5627 144.6260 151.5549 165.6812 172.6843 204.4200 228.3269 236.9039 262.7121 282.4989 295.3633 305.2448 310.4566 341.6570 347.4039 377.6442 390.7517 427.5023 452.4614 465.0948 500.6498 512.8063 522.8372 549.3224 554.4944 569.6075 579.8009 631.1366 641.3219 699.8477 711.8984 731.4361 741.6357 760.4340 798.7611 827.7677 855.7077 871.7578 913.8483 918.6100 926.9962 943.7203 963.2359 987.5236 999.0222 1015.9364 1036.7921 1041.9354 1053.7269 1056.9657 1067.4208 1104.1079 1123.4118 1137.3485 1141.9499 1167.5442 1171.1008 1219.5386 1221.7432 1229.5671 1257.2896 1282.1812 1328.1005 1330.4437 1339.5453 1360.4213 1373.5407 1386.8477 1397.0215 1397.8041 1402.1242 1423.0209 1432.9870 1444.5462 1455.4596 1459.1108 1465.1352 1471.6846 1474.3350 1478.5872 1478.9313 1484.4393 1495.6418 1592.3153 1617.6108 1624.5576 1644.4900 1665.0625 2892.4618 2900.7739 2939.3987 2946.9928 2969.7996 3000.3582 3013.3936 3038.1616 3050.2814 3078.7592 3081.8170 3083.5042 3089.5008 3111.0236 3160.9491 3174.8431 3218.4932 3563.4402 3582.9124 4.4451 6.1261 4.7124 5.5828 4.6193 1.0473 3.3995 3.7333 6.8503 1.2219 5.3962 2.7345 2.8834 2.1923 1.4485 2.4841 3.1046 1.3193 2.6019 3.8969 4.0110 3.6306 3.0576 3.0083 3.4006 5.8752 5.6324 3.3765 4.5971 6.9687 5.1058 4.9578 3.3571 4.0369 1.4040 4.0816 2.6421 4.0228 3.9666 6.0815 5.5497 1.8622 5.0380 5.2890 1.3115 2.0362 2.2411 1.6279 1.2846 3.2812 1.9997 1.8822 1.4462 2.0532 1.5054 1.5465 2.7233 2.4373 2.0070 1.9583 3.1136 2.8567 2.0882 1.4688 2.0913 1.6970 1.6213 1.3824 1.4288 1.8786 5.4409 1.7671 1.6125 1.6584 2.7015 1.3148 1.3906 1.3459 2.3969 1.2453 1.7724 1.5536 1.5839 1.0806 1.0774 1.0554 1.0470 1.0694 1.1647 1.4658 6.6496 6.3285 6.5671 7.7672 5.8728 1.0650 1.0576 1.0685 1.0402 1.0384 1.0878 1.0977 1.0781 1.0948 1.0922 1.1001 1.0940 1.1004 1.0914 1.0917 1.0920 1.0982 1.0785 1.0653 0.0014 0.0030 0.0057 0.0144 0.0204 0.0051 0.0184 0.0284 0.0844 0.0165 0.0873 0.0480 0.0710 0.0673 0.0479 0.1010 0.1460 0.0678 0.1428 0.2213 0.2759 0.2582 0.2569 0.2706 0.3662 0.7087 0.7178 0.4986 0.7123 1.1224 0.9077 0.8981 0.6417 0.7996 0.3295 0.9891 0.7624 1.2012 1.2503 1.9708 1.8908 0.7000 2.0339 2.2818 0.5872 1.0019 1.1142 0.8242 0.6741 1.7937 1.1490 1.1068 0.8794 1.3004 0.9629 1.0117 1.7926 1.6362 1.4415 1.4561 2.3730 2.1949 1.6772 1.1869 1.8326 1.4924 1.4442 1.2876 1.3840 1.9523 5.6743 1.8682 1.7583 1.8434 3.0614 1.5119 1.6008 1.5589 2.8597 1.5066 2.1791 1.9390 1.9867 1.3667 1.3748 1.3516 1.3487 1.3782 1.5122 1.9319 9.9336 9.7566 10.2117 12.3759 9.5930 5.2499 5.2431 5.4394 5.3228 5.3962 5.7696 5.8728 5.8632 6.0017 6.0999 6.1557 6.1286 6.1882 6.2237 6.4265 6.4850 6.7025 8.0692 8.0574 1.0328 1.2239 0.4803 8.9274 1.6854 0.3817 2.9442 0.0924 1.4703 0.7724 0.3724 3.4819 2.2594 11.3723 1.5289 0.6921 2.2940 111.9600 9.5348 2.7266 2.0326 3.6832 11.7542 15.4337 5.4360 5.5234 1.8167 2.7480 3.9303 5.1122 3.7400 9.1515 7.8574 14.5793 57.1598 3.1909 28.1304 44.1343 7.4016 14.1850 26.0016 50.3760 19.6849 5.0406 21.0671 20.2478 4.0488 26.8408 0.0290 3.3940 7.3252 24.0985 21.1562 33.9867 3.4031 24.3278 5.1570 29.6199 12.5602 20.1294 73.6139 39.8394 14.6728 116.2204 60.6958 10.3398 5.3765 19.5892 27.3258 79.1232 21.1965 86.4980 4.5716 15.9045 7.1996 12.5756 31.0461 9.0817 2.1340 7.1731 1.8206 77.4965 7.5873 10.5648 6.0394 18.4211 16.7549 26.1748 19.7227 38.6635 242.8703 0.9361 1.1962 462.1541 199.3876 23.2734 103.3829 36.4834 51.8343 42.9550 18.4253 26.4650 35.8411 22.5249 3.1062 16.3239 13.5894 39.9065 25.3978 4.8385 6.2183 3.0071 95.9039 25.5427 8 8 8 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 1 1 1 1 1 0.07 -0.02 0.11 -0.02 0.03 -0.07 -0.08 0.03 0.07 0.00 0.01 -0.08 -0.04 0.02 0.00 -0.05 -0.02 0.06 -0.01 0.01 -0.13 0.01 0.01 -0.08 -0.03 0.05 -0.06 0.05 -0.01 0.03 -0.01 0.01 -0.15 0.08 -0.03 0.08 0.02 0.00 -0.08 0.02 0.00 -0.11 0.07 -0.02 0.01 -0.04 0.01 -0.01 -0.07 0.01 0.07 0.13 -0.05 0.21 0.01 0.01 -0.17 -0.08 -0.02 0.14 -0.07 -0.03 0.13 0.01 -0.05 -0.15 -0.02 0.04 -0.17 -0.06 0.08 -0.05 -0.03 0.07 -0.08 -0.03 0.03 -0.23 0.04 -0.03 -0.09 0.02 0.00 -0.05 0.00 0.01 -0.10 0.09 -0.03 0.04 0.08 -0.02 0.29 0.21 -0.09 0.23 0.15 -0.06 0.23 -0.01 -0.02 -0.22 0.00 -0.01 -0.15 0.04 0.06 -0.19 -0.04 -0.03 0.05 -0.09 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