Gaussian 09 GINC-KIMIK2073 CBGUSER 000227024 EM64L-G09RevD.01 8-Jan-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 370.34089999999975 0 1 AuxInfo=1/0/N:22,26,23,24,15,16,20,21,17,18,14,12,25,19,13,9,10,11,8,7,6,5,3,4,2,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:43SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;;;s9;s2s9;s7s10;s1;s2s10;s9;s11;s13;s13;s8;s17s19;s18s19;s12;s15;s16s23;s5s8;s25;s14;s15;s16;s17;s18;s6;s20;s21;s22;s22;s22;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000227024.chk nprocshared=4 mem=3800MB #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 000227024 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 32 32 16 16 16 14 14 14 12 12 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 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 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 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 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 1 1 1 2 2 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 24 25 26 26 26 3 4 6 13 11 14 25 7 32 12 19 25 40 10 11 15 12 14 16 22 17 18 27 23 28 24 29 20 30 21 31 20 21 33 34 35 36 37 24 38 39 26 41 42 43 1.4503 1.4504 1.7061 1.7685 1.7243 1.7045 1.2267 1.4517 1.0266 1.3221 1.3955 1.4012 1.0179 1.4354 1.3984 1.4158 1.4416 1.3745 1.4087 1.538 1.3837 1.3837 1.0813 1.3975 1.0861 1.3962 1.0863 1.3949 1.0858 1.3948 1.0856 1.3948 1.3949 1.0811 1.0871 1.0937 1.0928 1.0937 1.3875 1.0864 1.0867 1.5081 1.0935 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 11 1 1 7 6 19 19 25 10 10 11 9 9 12 2 2 9 7 7 10 1 1 17 2 2 10 9 9 23 11 11 24 13 13 20 13 13 21 8 8 20 17 17 19 18 18 19 12 12 12 35 35 36 15 15 24 16 16 23 5 5 8 25 25 25 41 41 42 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 6 13 6 13 13 14 7 32 32 12 25 40 40 11 15 15 12 14 14 9 16 16 10 22 22 17 18 18 10 27 27 23 28 28 24 29 29 20 30 30 21 31 31 20 21 21 19 33 33 19 34 34 35 36 37 36 37 37 24 38 38 23 39 39 8 26 26 41 42 43 42 43 43 120.4224 109.2767 106.9798 108.9364 107.9419 101.633 92.4841 115.6813 118.1616 117.3986 118.4644 128.1185 115.2427 116.6388 111.2053 130.5827 118.212 125.5223 112.909 121.5687 111.3673 127.1086 121.524 119.9823 120.3908 119.6262 119.1831 119.1958 121.6211 112.0343 119.3226 128.6385 120.4088 121.5226 118.0643 118.8952 120.9809 120.1239 119.1795 121.8364 118.9831 119.1963 121.9174 118.8841 120.0014 120.0031 119.9954 120.0111 115.7318 124.257 119.9965 119.2191 120.7843 110.3158 111.4891 109.0951 107.1259 109.6164 109.1646 120.3217 119.7233 119.9547 120.6382 119.5603 119.8015 127.446 120.8036 111.7501 109.7382 109.8195 109.8464 108.9812 109.5408 108.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 6 6 14 14 11 11 1 32 6 6 25 25 40 40 19 19 40 40 11 11 15 15 10 10 15 15 10 10 11 11 9 9 14 14 9 9 12 12 2 2 9 9 7 7 7 10 10 10 1 1 18 18 1 1 17 17 9 9 28 28 11 11 29 29 13 13 30 30 13 13 31 31 8 8 21 21 8 8 20 20 15 15 38 38 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 6 6 6 6 6 6 13 13 13 13 13 13 11 11 14 14 7 7 12 12 19 19 19 19 25 25 25 25 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 22 22 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 26 26 7 32 7 32 7 32 17 18 17 18 17 18 9 16 10 27 12 12 10 22 20 21 20 21 5 26 5 26 12 14 12 14 2 16 2 16 23 28 23 28 7 22 7 22 2 27 2 27 24 29 24 29 35 36 37 35 36 37 20 30 20 30 21 31 21 31 24 38 24 38 23 39 23 39 19 33 19 33 19 34 19 34 17 33 17 33 18 34 18 34 16 39 16 39 41 42 43 41 42 43 169.7217 22.9383 -56.8748 156.3418 56.8998 -89.8836 155.4563 -24.5532 24.5075 -155.502 -90.0069 89.9836 -0.0108 179.9905 -0.0065 179.2809 -177.3178 -30.2726 179.9956 0.3006 0.0009 179.9961 -179.9826 0.0126 0.1871 179.9999 -179.8296 -0.0168 179.9823 -0.0299 -0.0101 179.9777 0.0245 -179.9768 -179.9821 0.0167 179.9953 0.7661 0.0033 -179.2258 30.2865 -150.0161 -149.7003 29.997 0.0218 -179.1827 -179.9898 0.8056 179.9954 -0.019 -0.0032 179.9824 -44.8198 -163.7156 75.6445 135.4842 16.5883 -104.0516 179.9795 0.3498 -0.0108 -179.6405 -179.9624 -0.5031 0.0279 179.4872 -0.0371 -179.8456 179.2183 -0.5903 -0.031 179.9652 179.9833 -0.0205 -0.0114 -179.9015 179.629 -0.261 -0.0228 179.8745 -179.4987 0.3986 -179.9887 -0.1085 0.0161 179.8962 -179.9941 0.1103 0.0012 -179.8945 0.0512 -179.945 179.8593 -0.1369 118.0251 -1.7524 -121.4906 -61.8018 178.4206 58.6824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 16116 LenP2D= 48325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.08D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00341 0.00658 0.01038 0.01142 0.01291 0.01472 0.01674 0.01701 0.01707 0.01728 0.01750 0.01798 0.01857 0.01891 0.01978 0.02034 0.02039 0.02049 0.02084 0.02154 0.02156 0.02159 0.02174 0.02185 0.02186 0.02208 0.02219 0.02230 0.02238 0.02303 0.02556 0.03686 0.04992 0.06782 0.07113 0.07137 0.07470 0.09779 0.10115 0.13197 0.13724 0.15322 0.15645 0.15896 0.15975 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16029 0.16265 0.16323 0.16405 0.17733 0.20815 0.21959 0.21983 0.22522 0.22730 0.22920 0.23379 0.23486 0.23759 0.23876 0.24552 0.24763 0.24925 0.24991 0.25001 0.25457 0.27155 0.27989 0.28811 0.29509 0.31179 0.31258 0.31847 0.33646 0.34349 0.34389 0.34413 0.34418 0.34464 0.34573 0.35122 0.35184 0.35217 0.35241 0.35282 0.35311 0.35378 0.35529 0.35873 0.37727 0.38178 0.39460 0.40420 0.40596 0.41858 0.42650 0.43233 0.43506 0.43885 0.44675 0.45273 0.45593 0.46076 0.46467 0.47003 0.47386 0.48048 0.48227 0.49023 0.55369 0.58504 0.61845 0.91879 0.95857 RFO step: Lambda=-6.36758822D-07. 1 2 3 0.00221715 0.00000268 0.00000000 0.00000104 0.00000027 0.00000027 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 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 3.07360 3.05336 3.52118 3.55245 3.43408 3.39121 2.38510 2.55941 1.95189 2.50799 2.67991 2.65610 1.93366 2.78432 2.70484 2.69198 2.78507 2.62635 2.66235 2.87209 2.65521 2.65659 2.05702 2.66021 2.06434 2.66540 2.06878 2.66392 2.06719 2.65639 2.06855 2.69155 2.69303 2.06133 2.07321 2.09367 2.07783 2.09586 2.68526 2.07012 2.07004 2.88636 2.08986 2.07693 2.08962 2.17013 1.76855 1.89215 1.85692 1.89567 1.85420 1.55961 2.01000 1.95315 2.21926 2.11623 2.24827 2.01391 2.02099 1.96252 2.26381 2.05647 2.19706 1.95391 2.13217 1.95035 2.18817 2.14452 2.04430 2.11839 2.12049 2.08069 2.05034 2.15212 1.99830 2.04989 2.23440 2.08954 2.08154 2.11206 2.06063 2.11453 2.10802 2.07093 2.10852 2.10372 2.05584 2.10193 2.12513 2.14436 2.04416 2.09465 2.08752 2.11024 2.08542 2.10529 2.08314 2.09474 1.91861 1.95481 1.95093 1.87452 1.87815 1.88354 2.11489 2.08183 2.08645 2.10020 2.08785 2.09511 2.15352 2.14826 1.98140 1.94069 1.89474 1.94526 1.89639 1.88766 1.89813 3.09094 0.38127 -0.90244 2.67107 1.11531 -1.59437 2.97445 -0.15700 0.57138 -2.56007 -1.41998 1.73175 -0.00226 3.12065 0.00906 3.11659 -3.05472 -0.42212 -3.12627 0.01675 -0.00107 3.13386 -3.13729 -0.00236 0.00265 3.14136 3.13886 -0.00562 -3.11946 0.01130 0.05288 -3.09955 -0.00450 -3.12795 3.11034 -0.01311 3.11898 -0.01255 0.00952 -3.12201 0.28127 -2.86175 -2.84845 0.29172 -0.01326 -3.11648 3.11796 0.01474 -3.11719 0.02057 0.00374 3.14149 -0.83179 -2.91423 1.25271 2.31129 0.22885 -1.88739 -3.13757 -0.00207 -0.00674 3.12876 3.13149 0.01540 0.00050 -3.11560 0.00292 -3.13401 3.13427 -0.00266 0.00918 -3.14042 -3.12859 0.00500 0.00642 -3.13671 -3.12910 0.01096 0.00599 -3.12877 3.12172 -0.01304 3.13456 -0.00552 -0.00018 -3.14027 -3.14133 -0.00661 -0.00620 3.12852 -0.01266 3.13697 3.12425 -0.00929 2.04931 -0.03598 -2.12620 -1.08941 3.10848 1.01826 -0.00007 0.00006 -0.00009 0.00015 0.00012 0.00012 0.00002 0.00005 -0.00001 0.00000 -0.00010 -0.00015 0.00001 -0.00003 -0.00004 0.00002 0.00013 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00004 -0.00011 -0.00006 -0.00010 0.00009 0.00001 0.00007 -0.00018 0.00009 0.00009 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00017 0.00012 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00015 0.00008 0.00007 0.00001 0.00000 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-0.00009 -0.00019 -0.00021 -0.00040 -0.00008 -0.00030 0.00002 -0.00013 0.00022 -0.00025 0.00011 0.00112 0.00204 0.00113 0.00206 0.00056 0.00025 0.00055 0.00023 0.00063 0.00012 0.00027 -0.00024 0.00267 0.00282 0.00269 0.00171 0.00186 0.00173 -0.00005 0.00022 -0.00023 0.00004 0.00007 -0.00012 0.00024 0.00006 0.00019 0.00041 -0.00017 0.00005 -0.00032 -0.00056 0.00018 -0.00005 0.00013 0.00008 -0.00014 -0.00018 -0.00016 -0.00020 0.00002 -0.00001 -0.00003 0.00002 -0.00006 -0.00002 0.00005 0.00008 0.00008 0.00012 0.00010 0.00034 -0.00011 0.00013 -0.00111 -0.00103 -0.00110 -0.00119 -0.00110 -0.00117 -0.00037 -0.00023 -0.00035 0.00050 0.00057 0.00046 0.00008 0.00023 -0.00013 -0.00001 -0.00014 -0.00020 0.00000 -0.00005 -0.00014 0.00001 0.00043 -0.00021 -0.00004 -0.00018 -0.00012 -0.00004 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 -0.00008 0.00000 0.00005 0.00000 0.00003 -0.00004 -0.00003 -0.00007 -0.00004 -0.00002 -0.00013 -0.00002 -0.00006 -0.00002 -0.00007 0.00077 -0.00006 -0.00014 0.00012 -0.00073 -0.00022 -0.00031 0.00100 0.00013 0.00002 -0.00040 0.00014 0.00025 0.00004 0.00001 -0.00005 0.00005 0.00011 -0.00016 0.00003 -0.00014 0.00011 0.00012 -0.00001 -0.00011 -0.00015 -0.00006 0.00021 0.00005 -0.00014 0.00010 -0.00001 0.00008 -0.00007 -0.00007 0.00013 -0.00006 -0.00011 0.00000 0.00011 -0.00012 -0.00003 0.00015 -0.00033 0.00023 0.00010 -0.00001 0.00018 -0.00016 -0.00006 0.00012 -0.00006 0.00019 -0.00024 0.00022 -0.00012 -0.00020 0.00014 0.00000 0.00006 -0.00007 0.00002 0.00000 -0.00003 -0.00030 0.00011 0.00019 -0.00006 0.00007 0.00007 -0.00006 -0.00001 -0.00001 0.00174 0.00007 0.00202 0.00035 0.00175 0.00008 -0.00021 -0.00001 -0.00015 0.00004 0.00032 0.00051 0.00050 0.00018 -0.00060 -0.00035 -0.00144 0.00076 -0.00076 -0.00118 -0.00037 -0.00032 -0.00020 -0.00015 -0.00012 0.00015 -0.00030 -0.00003 -0.00023 -0.00015 -0.00035 -0.00026 -0.00030 0.00001 -0.00020 0.00011 -0.00018 -0.00003 -0.00030 -0.00015 0.00216 0.00257 0.00207 0.00248 0.00055 0.00027 0.00063 0.00034 0.00056 0.00013 0.00021 -0.00021 0.00215 0.00233 0.00216 0.00172 0.00190 0.00173 0.00001 0.00022 -0.00019 0.00002 0.00004 -0.00010 0.00024 0.00010 0.00018 0.00034 0.00003 0.00019 -0.00034 -0.00050 0.00008 -0.00008 0.00007 0.00002 -0.00014 -0.00019 -0.00017 -0.00023 -0.00003 -0.00009 0.00005 0.00009 0.00000 0.00004 0.00001 0.00008 0.00005 0.00012 0.00015 0.00031 -0.00001 0.00015 -0.00101 -0.00094 -0.00102 -0.00128 -0.00121 -0.00129 3.07323 3.05313 3.52083 3.55295 3.43464 3.39167 2.38518 2.55964 1.95177 2.50797 2.67976 2.65591 1.93366 2.78426 2.70470 2.69200 2.78550 2.62614 2.66231 2.87191 2.65508 2.65655 2.05697 2.66021 2.06429 2.66539 2.06875 2.66388 2.06719 2.65637 2.06851 2.69147 2.69303 2.06138 2.07321 2.09370 2.07779 2.09583 2.68519 2.07008 2.07002 2.88622 2.08983 2.07687 2.08959 2.17006 1.76933 1.89209 1.85677 1.89578 1.85348 1.55940 2.00969 1.95415 2.21939 2.11625 2.24787 2.01406 2.02124 1.96256 2.26382 2.05642 2.19710 1.95402 2.13201 1.95037 2.18803 2.14462 2.04441 2.11838 2.12039 2.08054 2.05027 2.15232 1.99835 2.04975 2.23450 2.08954 2.08162 2.11198 2.06056 2.11466 2.10796 2.07081 2.10853 2.10383 2.05572 2.10190 2.12528 2.14404 2.04439 2.09474 2.08751 2.11042 2.08525 2.10523 2.08325 2.09468 1.91880 1.95456 1.95114 1.87440 1.87795 1.88369 2.11490 2.08189 2.08639 2.10022 2.08785 2.09508 2.15323 2.14837 1.98159 1.94063 1.89481 1.94533 1.89633 1.88765 1.89813 3.09269 0.38134 -0.90042 2.67142 1.11706 -1.59429 2.97424 -0.15701 0.57122 -2.56003 -1.41967 1.73227 -0.00176 3.12083 0.00845 3.11624 -3.05616 -0.42137 -3.12703 0.01558 -0.00144 3.13354 -3.13749 -0.00251 0.00253 3.14151 3.13856 -0.00564 -3.11969 0.01115 0.05253 -3.09981 -0.00480 -3.12794 3.11015 -0.01300 3.11880 -0.01258 0.00922 -3.12216 0.28343 -2.85918 -2.84638 0.29420 -0.01271 -3.11622 3.11859 0.01508 -3.11663 0.02070 0.00395 3.14128 -0.82964 -2.91190 1.25487 2.31301 0.23075 -1.88566 -3.13755 -0.00184 -0.00694 3.12877 3.13153 0.01530 0.00074 -3.11549 0.00310 -3.13367 3.13430 -0.00247 0.00885 -3.14092 -3.12850 0.00492 0.00649 -3.13668 -3.12924 0.01077 0.00582 -3.12900 3.12169 -0.01314 3.13461 -0.00543 -0.00019 -3.14023 -3.14132 -0.00653 -0.00614 3.12864 -0.01251 3.13728 3.12424 -0.00914 2.04830 -0.03692 -2.12722 -1.09069 3.10728 1.01697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000040 0.009884 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.191489e-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 1 1 1 2 2 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 24 25 26 26 26 3 4 6 13 11 14 25 7 32 12 19 25 40 10 11 15 12 14 16 22 17 18 27 23 28 24 29 20 30 21 31 20 21 33 34 35 36 37 24 38 39 26 41 42 43 1.6265 1.6158 1.8633 1.8799 1.8172 1.7946 1.2621 1.3544 1.0329 1.3272 1.4181 1.4056 1.0233 1.4734 1.4313 1.4245 1.4738 1.3898 1.4089 1.5198 1.4051 1.4058 1.0885 1.4077 1.0924 1.4105 1.0947 1.4097 1.0939 1.4057 1.0946 1.4243 1.4251 1.0908 1.0971 1.1079 1.0995 1.1091 1.421 1.0955 1.0954 1.5274 1.1059 1.0991 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 6 11 1 1 7 6 19 19 25 10 10 11 9 9 12 2 2 9 7 7 10 1 1 17 2 2 10 9 9 23 11 11 24 13 13 20 13 13 21 8 8 20 17 17 19 18 18 19 12 12 12 35 35 36 15 15 24 16 16 23 5 5 8 25 25 25 41 41 42 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 6 13 6 13 13 14 7 32 32 12 25 40 40 11 15 15 12 14 14 9 16 16 10 22 22 17 18 18 10 27 27 23 28 28 24 29 29 20 30 30 21 31 31 20 21 21 19 33 33 19 34 34 35 36 37 36 37 37 24 38 38 23 39 39 8 26 26 41 42 43 42 43 43 124.3395 101.3306 108.4122 106.3934 108.6136 106.2381 89.3593 115.1647 111.9071 127.1542 121.2512 128.8164 115.3886 115.7944 112.4444 129.7066 117.8273 125.882 111.9508 122.1642 111.7465 125.3727 122.8717 117.1296 121.3749 121.4954 119.2145 117.4756 123.3071 114.4943 117.4501 128.0215 119.7221 119.2633 121.0121 118.0654 121.1538 120.7804 118.6553 120.8095 120.5342 117.7907 120.4315 121.7611 122.8629 117.1216 120.0144 119.6063 120.9081 119.4855 120.6241 119.3549 120.0198 109.928 112.0023 111.7798 107.4022 107.6101 107.919 121.1745 119.2801 119.5449 120.3324 119.6251 120.0409 123.3879 123.0859 113.5259 111.1933 108.5609 111.4552 108.6551 108.1549 108.7551 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 13 13 3 3 4 4 6 6 14 14 11 11 1 32 6 6 25 25 40 40 19 19 40 40 11 11 15 15 10 10 15 15 10 10 11 11 9 9 14 14 9 9 12 12 2 2 9 9 7 7 7 10 10 10 1 1 18 18 1 1 17 17 9 9 28 28 11 11 29 29 13 13 30 30 13 13 31 31 8 8 21 21 8 8 20 20 15 15 38 38 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 6 6 6 6 6 6 13 13 13 13 13 13 11 11 14 14 7 7 12 12 19 19 19 19 25 25 25 25 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 22 22 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 26 7 32 7 32 7 32 17 18 17 18 17 18 9 16 10 27 12 12 10 22 20 21 20 21 5 26 5 26 12 14 12 14 2 16 2 16 23 28 23 28 7 22 7 22 2 27 2 27 24 29 24 29 35 36 37 35 36 37 20 30 20 30 21 31 21 31 24 38 24 38 23 39 23 39 19 33 19 33 19 34 19 34 17 33 17 33 18 34 18 34 16 39 16 39 41 42 43 41 42 177.098 21.8452 -51.706 153.0412 63.9023 -91.3505 170.4232 -8.9954 32.7374 -146.6812 -81.3591 99.2222 -0.1293 178.7999 0.5189 178.5673 -175.0224 -24.1859 -179.1218 0.9598 -0.0613 179.557 -179.7537 -0.1354 0.1521 179.9868 179.8434 -0.3218 -178.7318 0.6473 3.0298 -177.5911 -0.258 -179.2185 178.2096 -0.7509 178.7045 -0.719 0.5456 -178.878 16.1155 -163.9662 -163.2042 16.7141 -0.7598 -178.5612 178.646 0.8445 -178.6017 1.1784 0.2141 179.9942 -47.6579 -166.973 71.7751 132.4273 13.1122 -108.1397 -179.7692 -0.1183 -0.3864 179.2645 179.4212 0.8823 0.0284 -178.5105 0.1673 -179.5655 179.5806 -0.1523 0.5262 -179.9328 -179.2548 0.2862 0.3676 -179.7201 -179.2843 0.628 0.3433 -179.2655 178.8616 -0.7472 179.5972 -0.3164 -0.0106 -179.9241 -179.9848 -0.3786 -0.3551 179.2512 -0.7255 179.7354 179.0066 -0.5325 117.4166 -2.0616 -121.8224 -62.4187 178.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.34089999999975 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6.296489 7.602064 6.631231 5.394400 8.754923 2.849644 4.309399 2.417461 5.410774 7.056580 4.871302 2.464102 1.410468 6.040707 8.349565 7.933867 6.561059 8.726132 6.815883 1.420979 0.000000 7.092009 9.526349 7.931646 7.600238 1.262138 7.793682 7.587939 1.405550 8.150723 8.404630 8.708719 8.296300 5.233142 9.107168 7.810075 8.939295 4.479498 4.993877 2.546682 3.073723 3.779148 9.260271 8.053443 8.611122 0.000000 8.486779 10.755561 9.197462 9.068789 2.455742 9.181399 9.017438 2.454054 9.566902 9.773044 10.048706 9.671033 6.609731 10.380126 9.292790 10.261171 5.967852 6.174318 3.835516 4.573242 4.837371 10.551374 9.511841 9.987872 1.527394 0.000000 6.812716 2.491239 7.778654 7.241036 9.212659 5.130649 4.148234 9.184075 3.429800 2.231622 3.595104 2.871523 7.063947 1.088527 4.775842 4.970664 6.914213 7.822842 8.274868 7.556051 8.394286 2.834064 5.867277 5.954114 9.596384 10.801829 0.000000 3.711514 4.874333 5.262765 3.040469 7.011005 3.336887 2.342200 7.224549 2.178078 2.905460 3.438332 3.001267 4.176999 4.230015 1.092400 3.954406 3.663607 5.542075 6.014085 4.777108 6.324944 4.452641 2.181654 3.457487 7.634953 9.147743 5.136601 0.000000 8.582356 3.075945 10.124252 8.063184 8.575166 7.772646 6.429546 9.812880 3.485600 4.599464 2.186133 6.007727 8.490265 4.507734 3.956792 1.094749 7.512433 9.668917 9.131778 7.876541 9.949293 7.176853 3.452936 2.183641 9.569584 10.815954 5.452672 5.049114 0.000000 2.966951 6.564696 4.487535 2.809406 4.709899 3.635536 3.250785 4.668963 4.167089 4.611062 5.265763 4.334237 2.178387 5.841850 3.327367 5.664035 1.093911 3.458836 3.446572 2.179626 3.927336 5.633780 3.894634 5.057621 5.172142 6.695168 6.590836 2.726848 6.669597 0.000000 2.918852 9.336858 2.555292 4.321933 6.435022 3.913938 4.810606 4.613895 7.362352 6.929560 8.639578 5.818111 2.175633 7.970987 6.998218 9.472954 3.456648 1.094632 3.461900 3.947896 2.189546 6.161521 7.986099 9.165569 5.947266 7.021686 8.191025 6.149990 10.473422 4.348956 0.000000 2.444391 6.786911 2.687108 3.644823 8.205580 1.032897 2.142672 7.132900 5.047455 4.161281 6.392260 2.715219 3.457552 5.139177 5.104315 7.523241 4.350790 3.964214 5.819541 5.473154 5.166730 2.641372 6.443800 7.532885 8.168376 9.475019 5.230332 4.326334 8.520438 4.486141 3.805475 0.000000 5.024610 7.503369 6.251662 5.198435 2.184231 5.683727 5.284506 2.741418 5.688400 6.147063 6.389038 6.106027 3.419598 7.068416 5.136763 6.599542 2.181009 3.944418 2.178977 1.090809 3.452296 7.309694 5.375256 6.112027 2.779023 4.298421 7.743987 4.927445 7.383732 2.525788 5.038659 6.309542 0.000000 4.985285 10.025382 5.032468 6.139609 4.899391 5.859858 6.361566 2.639026 8.321206 8.036515 9.371337 7.235412 3.404983 8.913711 8.018825 10.065197 3.930659 2.166018 2.190641 3.461679 1.097098 7.723805 8.804813 9.790300 4.041192 4.790945 9.149494 7.392201 10.948084 5.024343 2.519867 5.838966 4.357707 0.000000 4.477594 5.696534 4.865847 5.155435 9.737768 2.664263 2.734765 8.993496 4.622994 3.397856 5.741671 2.164548 5.553928 3.963921 5.149936 7.026464 6.109372 6.213314 7.747448 7.211498 7.296990 1.107922 6.532958 7.356565 9.863272 11.180776 3.811489 4.698638 7.899236 5.948535 6.137574 2.360374 7.848218 7.990607 0.000000 5.744645 4.380046 6.377156 6.339952 9.811408 3.889335 3.384214 9.333425 4.151775 2.724416 4.915096 2.184277 6.451540 2.655342 5.124573 6.297502 6.717226 7.133713 8.226926 7.629522 7.997087 1.099541 6.446199 6.950198 10.029147 11.294886 2.191151 5.042504 7.004857 6.490838 7.235206 3.728774 8.091262 8.701364 1.779089 0.000000 4.761738 5.349786 5.204067 5.750386 8.821815 3.008152 2.913985 8.008381 4.659859 3.277646 5.647107 2.188804 5.244054 3.571668 5.404226 7.004775 5.725717 5.675979 6.915493 6.556197 6.511891 1.109083 6.794397 7.490250 8.851478 10.055421 3.206353 5.093077 7.808104 5.774387 5.693768 2.548068 7.176616 7.111960 1.789151 1.785906 0.000000 5.727539 5.694336 7.308473 4.632644 7.136383 5.782488 4.827830 8.035820 3.439300 4.775865 3.886383 5.351684 5.854202 5.809764 2.165669 3.443503 4.908087 7.224563 7.058895 5.646582 7.735749 6.830597 1.095458 2.180451 8.064204 9.532856 6.867578 2.506385 4.352713 3.821512 7.998674 6.794020 5.350108 8.831439 7.128753 7.259069 7.491951 0.000000 7.910312 5.039780 9.518931 7.014108 7.924613 7.614662 6.417060 9.287879 3.944998 5.403947 3.414233 6.494752 7.833364 5.920312 3.451620 2.171834 6.736467 9.126843 8.551283 7.157797 9.434465 7.906845 2.185774 1.095417 9.017398 10.349396 6.995287 4.357567 2.512226 5.740446 9.981191 8.544087 6.594844 10.499318 8.426164 8.036600 8.580684 2.509560 0.000000 6.547462 10.209960 6.988944 7.405789 3.221811 7.335315 7.470110 1.023251 8.733263 8.689608 9.523034 8.241812 4.703517 9.441981 8.442564 10.001877 4.523608 3.933176 2.074255 3.378365 2.530035 8.949747 8.966342 9.725835 2.067434 2.506718 9.772373 8.050484 10.745327 5.502902 4.642126 7.490085 3.746873 2.292326 9.426673 9.817724 8.376924 8.993094 10.286190 0.000000 8.750904 10.740234 9.384467 9.489346 3.167029 9.283747 9.136358 2.772153 9.749655 9.812428 10.211711 9.684679 6.883021 10.311990 9.625459 10.533688 6.357888 6.330396 4.136412 5.006598 4.971801 10.440912 9.957256 10.398401 2.185696 1.105904 10.630789 9.498333 11.063856 7.141240 7.105042 9.474415 4.842210 4.790041 11.111655 11.145165 9.851946 10.083140 10.833013 2.584821 0.000000 9.237029 10.940757 10.060185 9.691747 2.566561 9.897486 9.615651 3.372762 9.861086 10.185152 10.209447 10.226626 7.379894 10.741460 9.581899 10.291063 6.583029 7.084782 4.669085 5.173707 5.796372 11.184130 9.659398 10.008436 2.146991 1.099061 11.212943 9.539308 10.759002 7.185516 7.985428 10.256804 4.684775 5.839736 11.861257 11.875807 10.742967 9.671003 10.270922 3.575733 1.791239 0.000000 8.727001 11.667102 9.302293 9.315080 3.192808 9.596685 9.562054 2.746330 10.324175 10.521980 10.894775 10.312299 6.861691 11.209145 9.955941 11.109369 6.348834 6.296304 4.115111 5.002507 4.933094 11.168879 10.179818 10.749947 2.188888 1.105777 11.630851 9.716592 11.711980 7.137341 7.058795 9.867636 4.853885 4.734219 11.720784 11.973531 10.658632 10.112248 11.098144 2.533119 1.791044 1.792257 0.000000 0.1952685 0.1052656 0.0822471 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= 288 289 289 289 289 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 15800 LenP2D= 47092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.96D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1879.51572846229 -1879.30810219782 0.207626264463 -1880.04435707291 -0.736254875085 -1880.15480643546 -0.110449362550 -1880.31846095550 -0.163654520037 -1880.34150753099 -0.023046575494 -1880.34487139905 -0.003363868063 -1880.34534780366 -0.000476404607 -1880.34551880920 -0.000171005537 -1880.34552559967 -0.000006790468 -1880.34559884068 -0.000073241012 -1880.34560506240 -0.000006221724 -1880.34560041548 0.000004646918 -1880.34560761792 -0.000007202434 -1880.34560780888 -0.000000190963 -1880.34560781786 -0.000000008979 -1880.34560781840 -0.000000000539 -1880.34560781856 -0.000000000163 -1880.34560781859 -0.000000000025 -1880.34560782 19 1.875683864030e+03 -9.540388534660e+03 3.223973362294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 498073600 MDV= 497875995 LenX= 497875995 LenY= 497779454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69413203e-01 1.07276148e+00 -2.91836381e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 8 7 7 7 6 6 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 1 0.003680330 0.096297602 -0.069007072 0.035011934 0.045406525 -0.039811413 -0.080487112 -0.154829695 -0.043245930 0.064326469 0.028885789 0.157496317 0.035029954 0.008852171 0.035337673 0.063791654 0.022888570 -0.044882525 -0.015932847 -0.013784979 0.015084696 -0.003910247 0.002519463 -0.002874673 -0.011676410 -0.006957601 0.017144412 -0.009309044 -0.011831684 0.002206225 0.003934327 0.019935691 0.030628429 -0.010197414 -0.039059095 -0.008018038 -0.011356899 0.016306391 -0.003165128 -0.008460028 -0.023384222 -0.008537197 -0.004558011 -0.007920951 0.007091796 0.004378954 0.003756585 -0.007146448 0.002625719 0.009786023 0.004565563 -0.010396652 -0.004519523 -0.013564406 -0.000700651 0.014357259 0.004355878 0.019148579 -0.000270423 0.018047179 -0.004660958 -0.009980385 -0.007988042 0.000896688 0.014163631 0.006954954 -0.009941544 -0.017338735 0.003893576 0.011322082 0.020036008 -0.001735822 -0.030188546 -0.005490353 -0.029777702 -0.004370623 0.003062454 -0.002309873 -0.000991200 -0.002485143 -0.003045818 -0.003681653 -0.005355627 -0.003729813 0.003355096 0.004699969 -0.002151055 0.003941005 -0.002511524 0.003838897 -0.000000410 -0.007262149 0.000522456 -0.003125814 -0.006790611 0.001632957 -0.005778072 0.009104211 -0.002551138 -0.005063947 -0.000135715 -0.004425389 -0.001952364 -0.006728938 0.003891989 0.003368878 0.001869887 -0.003264870 -0.004508050 -0.004231306 -0.008839453 -0.001997754 -0.001481400 0.005282801 0.001917084 0.004918914 0.003251746 -0.003754363 0.002190184 -0.002526165 -0.001909573 0.001660784 -0.008493386 0.000797701 0.002545376 0.001476219 -0.008616266 -0.000893425 -0.001612405 0.157496317 0.028042927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1880.43452790582 -1880.43471162533 -0.000183719506 -1880.43470861469 0.000003010637 -1880.43471300773 -0.000004393044 -1880.43504331939 -0.000330311655 -1880.43504516108 -0.000001841687 -1880.43502740851 0.000017752562 -1880.43504985062 -0.000022442106 -1880.43505073570 -0.000000885082 -1880.43505074818 -0.000000012479 -1880.43505074897 -0.000000000783 -1880.43505074915 -0.000000000188 -1880.43505074927 -0.000000000118 -1880.43505075 13 1.873136364561e+03 -9.396208928280e+03 3.153777961305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 498073600 MDV= 497875995 LenX= 497875995 LenY= 497779454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22735 0.97809 1.00472 1.14302 0.58448 1.79634 1.79761 1.79650 0.20928 0.20828 0.20897 0.69161 0.71612 0.69441 0.41383 0.37488 0.38923 0.74105 1.22732 0.97818 1.00677 1.08980 0.85164 1.80381 1.79745 1.79430 0.20985 0.21059 0.21108 0.77058 0.69202 0.65174 0.73105 0.52659 0.43740 1.13286 0.85888 0.98045 1.01250 1.14377 0.92864 1.19121 0.45717 0.34426 0.49562 1.13288 0.85886 0.98348 1.01522 1.15365 1.21125 0.89269 0.45086 0.48558 0.31327 1.13253 0.85918 0.97515 0.86294 1.09641 1.25805 1.02145 0.30048 0.39776 0.33905 1.15938 0.83103 0.82506 0.84881 0.98685 1.01315 1.01004 0.28657 0.28201 0.33981 1.15976 0.83025 0.88610 0.76242 0.89893 0.94317 1.06227 0.10263 0.10271 0.24572 1.15915 0.83111 0.82432 0.74921 1.02447 0.97839 1.11607 0.25526 0.10330 0.40391 1.17434 0.81379 0.75134 0.44700 0.83997 0.85993 0.90829 0.00880 -0.11410 -0.11369 1.17434 0.81387 0.75312 0.41198 0.84277 0.87450 0.89039 0.04995 -0.06408 -0.15181 1.17440 0.81378 0.73648 0.73813 0.83867 0.91197 0.83335 0.18549 0.11602 0.06384 1.17435 0.81402 0.75901 0.38376 0.83476 0.88802 0.84258 0.07678 0.03272 0.09140 1.17443 0.81392 0.74773 0.59515 0.85390 0.85148 0.87358 0.05561 -0.03876 0.16597 1.17437 0.81401 0.73627 0.81158 0.83356 0.82180 0.94719 0.22041 0.18644 0.22300 1.17438 0.81396 0.75489 0.56677 0.82287 0.90499 0.88410 0.21213 0.18282 0.02710 1.17435 0.81410 0.75013 0.53910 0.84052 0.88893 0.89332 0.20343 0.16138 0.01015 1.17440 0.81396 0.75724 0.56023 0.91134 0.89512 0.80233 0.15997 -0.08680 0.20370 1.17438 0.81406 0.75437 0.54621 0.86165 0.96283 0.79156 0.02060 0.15572 0.15179 1.17442 0.81410 0.76983 0.30308 0.86121 0.87495 0.82535 -0.08392 -0.13512 0.08759 1.17435 0.81406 0.75277 0.56325 0.85355 0.97048 0.79923 0.06448 0.16171 0.18120 1.17433 0.81411 0.74703 0.55883 0.89896 0.89800 0.83134 0.21378 0.05097 0.23858 1.17417 0.81432 0.72180 0.72341 0.93331 0.90575 0.90118 0.24754 0.19231 0.18820 1.17440 0.81413 0.75347 0.52912 0.81661 0.86896 0.92170 0.17922 0.03566 0.15885 1.17442 0.81416 0.75577 0.53066 0.81382 0.88413 0.90315 0.14598 0.12595 0.09103 1.17459 0.81418 0.79567 0.24572 0.86096 0.83561 0.76792 0.06217 0.09395 0.12649 1.17418 0.81430 0.72475 0.72803 0.88765 0.93353 0.92083 0.17125 0.24007 0.20184 0.50996 0.23195 0.50832 0.19413 0.51454 0.24286 0.50646 0.21154 0.50612 0.20342 0.48069 0.19200 0.50229 0.17539 0.51378 0.25397 0.50444 0.24749 0.51038 0.23897 0.50529 0.25868 0.51530 0.25077 0.51544 0.25508 0.49694 0.18819 0.50419 0.25437 0.50423 0.22160 0.50459 0.25636 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 43 S S O O O N N N C C 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 H 1.024225 0.268770 -0.545364 -0.497731 -0.242999 -0.582707 0.006045 -0.445191 0.424337 0.404972 -0.412121 0.102600 -0.092999 -0.768628 -0.344020 -0.275422 -0.191499 -0.233156 0.508494 -0.335082 -0.425929 -0.801982 -0.252133 -0.239076 0.222744 -0.796437 0.258098 0.297554 0.242604 0.282003 0.290459 0.327306 0.322325 0.232246 0.248065 0.250660 0.236029 0.233929 0.229472 0.314875 0.241446 0.274167 0.239049 0.00000 -1.93203397e+00 8.85082748e-01 -2.58229925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9107 2.2497 -6.5635 8.5004 -127.7648 -182.5081 -161.4296 -9.2603 11.0601 17.1057 29.4693 -25.2739 -4.1954 -9.2603 11.0601 17.1057 -381.8066 101.6716 1.3666 12.2675 90.2812 -80.2309 -16.8676 24.0690 -51.6272 48.3684 -9766.6469 -5511.1338 -1784.2815 -301.2701 540.3609 -28.8881 213.8574 160.4210 172.3680 -2392.5588 -2032.6247 -1142.2047 8.8621 208.4665 -5.4567 0 -1880.4350507 9.697E-9 5.763E-5 21.9097354,-18.7905491,-3.1191863,-6.8848274,8.222899,12.7176775 C01 [X(C18H17N3O3S2)] -1.932034 0.8850827 -2.5822992 @ 0.000103381 -0.000193223 -0.000027606 0.000158545 0.000106667 -0.000105756 0.000020092 0.000060223 0.000031499 0.000043067 0.000009910 0.000037997 0.000059058 -0.000077087 0.000021960 -0.000187389 -0.000023496 -0.000012936 0.000039794 -0.000030190 0.000015160 0.000064213 0.000086145 0.000056389 0.000074929 0.000000310 -0.000075224 0.000084955 0.000146356 0.000000376 -0.000134005 -0.000071652 0.000173356 -0.000045936 -0.000038123 -0.000016731 -0.000138315 0.000191647 -0.000132108 -0.000135013 -0.000136858 0.000014537 -0.000034443 -0.000027540 -0.000015484 0.000023267 0.000046101 -0.000044924 0.000046803 -0.000047463 0.000042121 0.000025240 -0.000049753 0.000019648 0.000000633 -0.000015726 0.000004735 -0.000092187 0.000031411 -0.000061521 0.000016399 0.000017925 0.000012607 -0.000000442 0.000023011 0.000023754 0.000005826 0.000027078 0.000009508 -0.000023366 -0.000030511 0.000000863 -0.000032333 -0.000064337 -0.000045817 0.000015501 -0.000004038 0.000026559 0.000007663 0.000042121 0.000005104 0.000011826 0.000013391 0.000016946 -0.000003465 0.000000385 0.000017808 0.000000008 -0.000007013 0.000000546 0.000003505 0.000002899 0.000006696 0.000043315 0.000008880 -0.000000890 -0.000003952 0.000042033 0.000004785 -0.000007308 0.000009639 -0.000009314 0.000004211 -0.000025265 -0.000014184 -0.000003912 -0.000008841 0.000030318 -0.000001116 -0.000010972 0.000005228 0.000008423 -0.000001676 -0.000000685 0.000015384 -0.000002822 0.000009290 -0.000008560 -0.000002407 -0.000004452 -0.000001770 0.000012769 -0.000005408 -0.000006921 -0.000015344 -0.000002229 -0.000015605 0.000005437 -0.000012522 370.34089999999975 AuxInfo=1/0/N:22,26,23,24,15,16,20,21,17,18,14,12,25,19,13,9,10,11,8,7,6,5,3,4,2,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:43SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;;;s9;s2s9;s7s10;s1;s2s10;s9;s11;s13;s13;s8;s17s19;s18s19;s12;s15;s16s23;s5s8;s25;s14;s15;s16;s17;s18;s6;s20;s21;s22;s22;s22;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227024 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H17N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.34089999999975 0 1 AuxInfo=1/0/N:22,26,23,24,15,16,20,21,17,18,14,12,25,19,13,9,10,11,8,7,6,5,3,4,2,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:43SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;;;s9;s2s9;s7s10;s1;s2s10;s9;s11;s13;s13;s8;s17s19;s18s19;s12;s15;s16s23;s5s8;s25;s14;s15;s16;s17;s18;s6;s20;s21;s22;s22;s22;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25339.inp" -scrdir="/scratch/" chk=000227024-Freq.chk nprocshared=4 mem=3GB #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 000227024 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 32 32 16 16 16 14 14 14 12 12 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 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 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 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 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| 0.000241 0.000064 0.051328 0.019192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.248138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.8594867761 310 716 310 101 101 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 43 43 43 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 0 370.34089999999975 AuxInfo=1/0/N:22,26,23,24,15,16,20,21,17,18,14,12,25,19,13,9,10,11,8,7,6,5,3,4,2,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:43SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;;;s9;s2s9;s7s10;s1;s2s10;s9;s11;s13;s13;s8;s17s19;s18s19;s12;s15;s16s23;s5s8;s25;s14;s15;s16;s17;s18;s6;s20;s21;s22;s22;s22;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.682918 0.000000 1.626479 8.983145 0.000000 1.615767 7.674234 2.867235 0.000000 7.058498 8.844649 8.115190 7.337402 0.000000 1.863331 6.337752 2.703388 2.789648 7.697662 0.000000 2.729943 5.049785 3.944848 3.151658 7.305534 1.354382 0.000000 6.083131 9.442694 6.745090 6.794275 2.349690 6.855290 6.853731 0.000000 5.323198 2.697865 6.772778 5.068061 7.464495 4.306787 2.961373 7.906692 0.000000 5.089153 2.687020 6.325366 5.226704 7.909116 3.660357 2.391093 7.981503 1.473396 0.000000 6.727164 1.817236 8.189587 6.427994 7.908300 5.705724 4.353330 8.661877 1.431337 2.414526 0.000000 3.997825 4.100501 5.036958 4.430432 7.985878 2.336830 1.327168 7.639815 2.624589 1.473797 3.827562 0.000000 1.879878 7.741427 2.847958 2.843177 5.296965 2.994148 3.406526 4.203882 5.531885 5.418464 6.786256 4.579555 0.000000 6.371131 1.794553 7.511838 6.606094 8.613841 4.826697 3.658674 8.767103 2.373473 1.389803 2.539652 2.506877 6.597566 0.000000 4.731464 4.044460 6.288100 4.120551 7.067126 4.180236 2.986740 7.566723 1.424537 2.623357 2.445745 3.249335 4.988231 3.756730 0.000000 7.505547 2.872528 9.052422 6.970421 7.987763 6.738597 5.407744 9.071706 2.494516 3.753207 1.408857 5.090211 7.474537 3.935496 2.862061 0.000000 2.843693 7.151986 4.135265 3.191322 4.260547 3.684153 3.576941 3.767593 4.929309 5.132190 6.033570 4.667075 1.405076 6.292887 4.281650 6.536916 0.000000 2.819362 8.727190 3.064301 4.044668 5.390872 3.843290 4.465376 3.725739 6.725330 6.444079 7.940600 5.507001 1.405806 7.501731 6.315877 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3.001267 4.176999 4.230015 1.092400 3.954407 3.663607 5.542076 6.014085 4.777108 6.324944 4.452641 2.181654 3.457488 7.634953 9.147743 5.136601 0.000000 8.582357 3.075944 10.124252 8.063185 8.575167 7.772646 6.429547 9.812880 3.485600 4.599464 2.186133 6.007727 8.490265 4.507734 3.956793 1.094749 7.512434 9.668918 9.131777 7.876542 9.949293 7.176852 3.452936 2.183641 9.569585 10.815953 5.452671 5.049114 0.000000 2.966951 6.564696 4.487535 2.809407 4.709899 3.635535 3.250785 4.668963 4.167088 4.611062 5.265763 4.334236 2.178386 5.841850 3.327366 5.664035 1.093911 3.458837 3.446571 2.179626 3.927337 5.633780 3.894634 5.057621 5.172142 6.695168 6.590836 2.726848 6.669597 0.000000 2.918852 9.336858 2.555292 4.321933 6.435022 3.913937 4.810606 4.613895 7.362351 6.929560 8.639577 5.818111 2.175633 7.970986 6.998218 9.472954 3.456648 1.094631 3.461900 3.947896 2.189545 6.161520 7.986099 9.165569 5.947266 7.021686 8.191025 6.149990 10.473422 4.348956 0.000000 2.444390 6.786911 2.687107 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4.853885 4.734219 11.720783 11.973530 10.658631 10.112248 11.098144 2.533118 1.791043 1.792258 0.000000 C18H17N3O3S2 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 0 370.34089999999975 AuxInfo=1/0/N:22,26,23,24,15,16,20,21,17,18,14,12,25,19,13,9,10,11,8,7,6,5,3,4,2,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:43SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;;;s9;s2s9;s7s10;s1;s2s10;s9;s11;s13;s13;s8;s17s19;s18s19;s12;s15;s16s23;s5s8;s25;s14;s15;s16;s17;s18;s6;s20;s21;s22;s22;s22;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1952685 0.1052656 0.0822471 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= 19701 NPrTT= 99385 LenC2= 15800 LenP2D= 47092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.96D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1879.57289710900 -1878.59761734037 0.975279768625 -1878.33182208467 0.265795255706 -1878.30578816729 0.026033917378 -1880.27577469445 -1.969986527158 -1880.21382042994 0.061954264513 -1880.39155861442 -0.177738184482 -1880.42534708183 -0.033788467417 -1880.43179130891 -0.006444227074 -1880.43448673071 -0.002695421804 -1880.43476536976 -0.000278639051 -1880.43483246946 -0.000067099695 -1880.43483873422 -0.000006264759 -1880.43498645420 -0.000147719986 -1880.43498503117 0.000001423037 -1880.43498622751 -0.000001196344 -1880.43499345565 -0.000007228140 -1880.43499556263 -0.000002106985 -1880.43499568043 -0.000000117791 -1880.43499568576 -0.000000005337 -1880.43499568601 -0.000000000243 -1880.43499568623 -0.000000000222 -1880.43499568621 0.000000000014 -1880.43499569 23 1.873136628644e+03 -9.396209155949e+03 3.153778044842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 402653184 MDV= 402455071 LenX= 402455071 LenY= 402358530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 7.42D+02 1.35D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.88D+02 2.73D+00. 129 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.35D+00 9.13D-02. 129 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.33D-03 4.21D-03. 108 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.42D-07 3.61D-05. 21 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.16D-11 5.28D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 6.36D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.437 26.701 314.734 11.187 -19.321 238.063 557.201 134.780 659.850 46.841 -40.415 556.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7530.900S Mon Jan 8 11:51:50 2018 -88.31074 -88.11588 -18.77395 -18.77275 -18.76254 -14.06871 -14.06736 -14.04651 -10.03262 -9.98805 -9.96502 -9.95983 -9.94623 -9.94287 -9.94132 -9.93872 -9.93544 -9.92946 -9.92901 -9.92376 -9.92036 -9.91406 -9.91225 -9.90715 -9.90157 -9.89913 -7.90152 -7.71752 -5.92132 -5.91976 -5.91874 -5.73958 -5.73501 -5.72851 -0.99001 -0.97673 -0.93667 -0.89209 -0.89051 -0.81729 -0.81115 -0.77510 -0.75170 -0.73259 -0.71278 -0.70006 -0.68955 -0.67892 -0.65835 -0.64834 -0.63770 -0.60076 -0.58387 -0.57028 -0.55662 -0.54258 -0.52917 -0.51880 -0.51670 -0.49738 -0.47257 -0.45518 -0.45074 -0.43408 -0.43193 -0.42942 -0.42597 -0.42283 -0.41081 -0.40736 -0.40476 -0.39839 -0.39290 -0.39249 -0.38070 -0.37853 -0.37158 -0.36668 -0.36033 -0.35612 -0.34918 -0.34740 -0.34050 -0.33894 -0.32977 -0.31497 -0.30192 -0.29517 -0.29424 -0.27108 -0.26222 -0.25977 -0.25590 -0.24956 -0.24780 -0.23654 -0.22814 -0.22633 -0.21673 -0.21392 -0.18367 -0.09651 -0.08706 -0.07393 -0.06787 -0.05056 -0.04197 -0.03240 -0.01972 -0.00681 0.00131 0.01721 0.02587 0.03356 0.04746 0.05611 0.07470 0.07799 0.08731 0.09921 0.10466 0.11211 0.11305 0.11545 0.11932 0.12679 0.12981 0.14104 0.14439 0.14710 0.14906 0.15330 0.15934 0.16147 0.16804 0.18242 0.18906 0.19055 0.20031 0.20320 0.20627 0.23197 0.23349 0.23501 0.23985 0.24171 0.25024 0.25239 0.25493 0.25977 0.26315 0.27156 0.27443 0.28373 0.28562 0.29273 0.29648 0.30245 0.31240 0.31659 0.32130 0.32383 0.32856 0.33481 0.34228 0.34647 0.34970 0.35376 0.35850 0.36176 0.36345 0.36996 0.37362 0.37880 0.38182 0.38560 0.39239 0.39427 0.40139 0.40322 0.40906 0.41151 0.41578 0.41838 0.42157 0.43145 0.43613 0.44425 0.45202 0.46949 0.47558 0.48056 0.48250 0.48548 0.49332 0.50567 0.51277 0.53149 0.54034 0.54756 0.55219 0.56821 0.57316 0.57671 0.58058 0.58276 0.59933 0.60152 0.61305 0.62119 0.62428 0.63449 0.63660 0.64734 0.65770 0.66083 0.67797 0.69875 0.70913 0.71096 0.72955 0.73768 0.74720 0.75270 0.75880 0.77130 0.78579 0.80418 0.80596 0.80964 0.83378 0.84685 0.85099 0.86884 0.88186 0.89408 0.90321 0.91336 0.92807 0.93485 0.95700 0.96047 0.96275 0.97671 0.98503 1.00287 1.01581 1.03037 1.03179 1.04608 1.05910 1.06529 1.07855 1.08854 1.10835 1.11194 1.13619 1.14969 1.16540 1.18092 1.19477 1.21251 1.22894 1.24302 1.25908 1.29857 1.32280 1.34356 1.37682 1.38599 1.43836 1.45167 1.46456 1.48870 1.54470 1.65451 5.06033 5.07458 5.09190 5.12498 5.13499 5.23154 7.38951 7.47798 22.25575 22.28979 22.38678 22.49463 22.52098 22.54602 22.57422 22.58357 22.59101 22.59828 22.60113 22.62252 22.66738 22.69067 22.69369 22.73978 22.75513 22.79129 31.38598 31.46732 31.52260 41.43177 41.44690 41.51884 191.63129 191.74561 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 43 S S O O O N N N C C 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 H 1.024098 0.268862 -0.545346 -0.497694 -0.242990 -0.582702 0.006089 -0.445267 0.424184 0.404989 -0.411953 0.102666 -0.092914 -0.768717 -0.344065 -0.275494 -0.191670 -0.233087 0.508638 -0.335149 -0.426022 -0.801933 -0.252143 -0.239041 0.222747 -0.796405 0.258118 0.297549 0.242615 0.282044 0.290473 0.327285 0.322361 0.232290 0.248027 0.250660 0.236001 0.233922 0.229459 0.314883 0.241440 0.274156 0.239036 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 S S O O O N N N C C C C C C C C C C C C C C C C C C 1.024098 0.268862 -0.545346 -0.497694 -0.242990 -0.255418 0.006089 -0.130384 0.424184 0.404989 -0.411953 0.102666 -0.092914 -0.510599 -0.046516 -0.032879 0.090373 0.057385 0.508638 -0.012788 -0.193732 -0.067245 -0.018221 -0.009582 0.222747 -0.041773 0.00000 1.87644413e+00 -9.20134345e-01 -2.61072619e+00 3.22437433e+02 2.67010971e+01 3.14734019e+02 1.11872178e+01 -1.93214382e+01 2.38063417e+02 -184.2909 -74.5894 -5.4318 -0.0019 -0.0008 -0.0005 3.1220 5.4288 13.3582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -184.2905 -74.5852 13.1385 17.2998 26.0137 43.8013 45.4102 66.1837 76.2895 89.1617 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