Gaussian 09 GINC-KIMIK2033 CBGUSER 000299217 EM64L-G09RevD.01 20-Apr-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 362.2343999999997 0 1 AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2301.inp" -scrdir="/scratch/" chk=000299217.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 000299217 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 16 16 16 16 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 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 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 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 R46 R47 R48 1 2 3 4 5 5 6 6 7 8 9 10 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 25 25 26 26 27 27 8 8 9 9 6 12 22 41 19 24 28 11 12 13 14 15 29 30 16 31 32 33 34 35 36 19 37 38 17 18 20 39 21 40 23 42 23 43 24 25 44 26 27 45 28 46 28 47 1.2147 1.2379 1.2202 1.2198 1.38 1.303 1.3803 1.0604 1.1553 1.4528 1.4692 1.5516 1.5397 1.5399 1.5356 1.5347 1.1086 1.1112 1.4951 1.1024 1.0963 1.0987 1.0967 1.0967 1.0975 1.4536 1.12 1.1168 1.402 1.402 1.3978 1.0888 1.3971 1.0917 1.3988 1.0899 1.399 1.0898 1.4362 1.4347 1.0894 1.4139 1.369 1.0971 1.3861 1.106 1.4269 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 5 5 22 1 1 2 3 3 4 11 11 11 12 12 13 10 10 10 15 15 29 5 5 10 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 19 19 37 12 12 17 16 16 20 16 16 21 17 17 23 18 18 23 6 6 24 20 20 21 8 8 22 22 22 27 24 24 28 25 25 28 9 9 26 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 22 41 41 2 24 24 4 28 28 12 13 14 13 14 14 15 29 30 29 30 30 10 16 16 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 17 18 18 20 39 39 21 40 40 23 42 42 23 43 43 24 25 25 21 44 44 22 26 26 27 45 45 28 46 46 28 47 47 26 27 27 121.865 118.7392 121.1901 119.8403 123.1497 118.9092 117.9408 125.0447 117.4365 117.5188 109.2054 109.0059 110.0618 109.2235 111.0299 108.2795 113.5465 110.6536 108.6517 109.5689 109.402 104.6266 129.784 112.2283 117.9868 113.5482 111.8176 111.1935 107.6949 105.5411 106.6074 112.5566 111.2907 111.6556 107.1458 106.8647 107.0116 111.118 110.7372 110.2904 109.534 109.5022 105.5031 119.7305 119.8261 120.4423 119.4926 120.248 120.2573 119.6444 119.9573 120.3958 120.2438 119.7948 119.9607 120.1228 119.8832 119.9932 119.7637 121.8621 118.3681 120.0492 119.9807 119.9692 123.4408 116.9677 119.591 121.1575 118.282 120.5603 120.3128 119.2836 120.4036 119.9282 121.534 118.5378 120.2429 119.1183 120.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 7 7 19 19 15 15 1 1 -1 -2 180.2555 estimate D2E/DX2|estimate D2E/DX2 179.8488 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 6 6 5 5 41 41 1 1 2 2 3 3 4 4 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 10 29 29 29 30 30 30 5 5 10 10 12 12 18 18 12 12 17 17 16 16 39 39 16 16 40 40 17 17 42 42 18 18 43 43 6 6 25 25 6 6 24 24 8 8 22 22 22 22 45 45 24 24 46 46 25 25 47 47 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 6 6 12 12 22 22 22 22 24 24 24 24 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 22 41 10 16 24 25 24 25 22 26 22 26 26 27 26 27 15 29 30 15 29 30 15 29 30 5 16 5 16 5 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 38 19 37 38 19 37 38 17 18 17 18 20 39 20 39 21 40 21 40 23 42 23 42 23 43 23 43 21 44 21 44 20 44 20 44 8 26 8 26 27 45 27 45 28 46 28 46 28 47 28 47 9 27 9 27 9 26 9 26 175.7679 -9.7564 -1.3967 178.9663 176.6964 -4.22 2.1442 -178.7721 -179.2397 0.5173 0.5715 -179.6715 -179.9882 -0.0999 -0.0437 179.8446 -60.4359 63.2554 177.5894 -179.6941 -56.0028 58.3312 61.6888 -174.6199 -60.2859 -65.6218 113.9977 53.5014 -126.8791 172.838 -7.5425 45.6113 167.7255 -73.2345 -73.6356 48.4786 167.5186 165.3385 -72.5474 46.4926 -64.2228 56.0738 175.5835 56.8147 177.1113 -63.379 176.7151 -62.9883 56.5213 176.4702 54.4986 -61.9052 52.1897 -69.7819 173.8143 -61.973 176.0554 59.6516 -91.9483 87.6765 88.3676 -92.0075 -179.6138 0.9131 0.7637 -178.7094 179.6231 -0.9443 -0.7548 178.6778 -0.2465 -179.9474 179.2265 -0.4743 0.227 179.8942 -179.203 0.4641 -0.2759 -179.9355 179.4245 -0.2351 0.2857 179.9454 -179.381 0.2786 -1.8682 178.3809 179.0163 -0.7346 -178.5194 1.6162 0.5766 -179.2878 -179.3409 0.555 0.4258 -179.6782 -0.098 179.9032 179.7634 -0.2355 179.9499 0.0634 0.0551 -179.8314 179.8797 -0.2324 -0.1214 179.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 17437 LenP2D= 53628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00222 0.00292 0.00414 0.00534 0.00777 0.00890 0.01018 0.01451 0.01541 0.01620 0.01652 0.01755 0.01788 0.01861 0.01889 0.01933 0.02034 0.02074 0.02085 0.02096 0.02103 0.02106 0.02109 0.02111 0.02115 0.02123 0.02193 0.02230 0.02422 0.03533 0.04726 0.05002 0.05154 0.05246 0.05327 0.05574 0.05604 0.05695 0.05771 0.06256 0.07010 0.07675 0.08145 0.08713 0.09424 0.09714 0.12858 0.14749 0.15497 0.15811 0.15905 0.15942 0.15979 0.15991 0.15996 0.15999 0.16001 0.16003 0.16005 0.16011 0.16030 0.16107 0.16192 0.16198 0.16410 0.19658 0.21113 0.21931 0.22000 0.22202 0.22433 0.22789 0.23201 0.23339 0.23733 0.24481 0.24859 0.24959 0.25001 0.25003 0.25068 0.25149 0.25582 0.26862 0.28073 0.28566 0.28990 0.29730 0.31510 0.31870 0.32404 0.32550 0.32775 0.33044 0.33255 0.33634 0.33825 0.33877 0.33896 0.33998 0.34052 0.34094 0.34138 0.34745 0.34833 0.34846 0.34871 0.34885 0.36345 0.36606 0.36985 0.37643 0.38556 0.39224 0.40515 0.41705 0.41828 0.42353 0.45265 0.45484 0.45769 0.46448 0.46663 0.48010 0.48393 0.50100 0.57929 0.59538 0.77131 0.83497 0.92161 0.95375 0.97432 1.25905 RFO step: Lambda=-6.43618181D-08. 1 2 0.00071352 0.00000032 0.00000021 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 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.42792 2.49129 2.44509 2.44118 2.62340 2.50627 2.61009 1.95874 2.25482 2.76333 2.78788 2.98008 2.94913 2.95307 2.94130 2.93866 2.08605 2.08942 2.84179 2.08583 2.08755 2.08927 2.08578 2.08849 2.08091 2.78266 2.09154 2.09072 2.68435 2.68431 2.66745 2.07040 2.66761 2.07037 2.67278 2.07002 2.67182 2.07016 2.73091 2.70851 2.06990 2.66945 2.63075 2.06218 2.64278 2.06540 2.69012 2.06566 2.11518 2.07514 2.19567 2.00915 2.12869 2.08763 2.06686 2.16861 2.05145 2.06313 1.94033 1.89981 1.86674 1.92784 1.94728 1.87948 1.99034 1.96400 1.86263 1.89888 1.90178 1.83892 2.22415 1.94237 2.11624 1.98507 1.93097 1.90954 1.88070 1.87120 1.88281 1.96414 1.89957 1.95864 1.89201 1.86933 1.87715 1.95766 1.92426 1.93051 1.89219 1.88966 1.86670 2.12590 2.08407 2.07200 2.10372 2.09654 2.08196 2.10696 2.07886 2.09735 2.09997 2.08785 2.09535 2.09684 2.09050 2.09583 2.12373 2.10676 2.05268 2.08663 2.09793 2.09859 2.13402 2.03523 2.11391 2.11598 2.04642 2.12077 2.07729 2.09472 2.11116 2.08691 2.11978 2.07650 2.07921 2.08443 2.11954 3.13888 3.14745 3.12400 -0.10826 -0.05119 3.12159 3.08750 -0.05730 0.02710 -3.11770 -3.13823 -0.00371 -0.00058 3.13394 3.14132 -0.00496 -0.00078 3.13613 -0.83773 1.33592 -2.93852 -2.96511 -0.79146 1.21728 1.29201 -2.81754 -0.80879 -0.92382 2.18378 1.18717 -1.98841 -3.00606 0.10154 1.07493 -3.08874 -1.01675 -1.06002 1.05949 3.13149 3.09281 -1.07087 1.00113 -1.20098 0.89658 2.97213 0.92439 3.02195 -1.18569 3.04266 -1.14297 0.93258 -3.05487 1.11781 -0.94322 1.02027 -1.09023 3.13192 -0.97613 -3.08664 1.13551 -2.11742 0.97055 1.05314 -2.14208 3.09834 0.00421 0.01001 -3.08412 -3.11141 0.02496 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0.00003 0.00000 0.00004 0.00009 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00014 0.00005 0.00027 -0.00056 -0.00016 -0.00023 -0.00006 0.00014 0.00068 0.00088 0.00050 0.00069 0.00053 0.00072 -0.00006 -0.00001 -0.00001 0.00004 -0.00083 -0.00105 -0.00093 -0.00076 -0.00098 -0.00086 -0.00075 -0.00097 -0.00085 0.00053 0.00061 0.00047 0.00056 0.00031 0.00040 -0.00046 -0.00043 -0.00044 -0.00035 -0.00032 -0.00033 -0.00025 -0.00022 -0.00023 -0.00050 -0.00046 -0.00052 -0.00047 -0.00043 -0.00049 -0.00057 -0.00052 -0.00059 -0.00048 -0.00045 -0.00044 -0.00039 -0.00036 -0.00034 -0.00029 -0.00026 -0.00024 -0.00072 -0.00063 -0.00079 -0.00070 -0.00002 -0.00001 -0.00010 -0.00010 -0.00002 0.00004 0.00006 0.00012 0.00009 0.00006 0.00008 0.00005 -0.00001 0.00007 -0.00007 0.00001 -0.00003 -0.00009 0.00000 -0.00006 -0.00001 0.00005 -0.00009 -0.00003 0.00049 0.00028 0.00029 0.00009 -0.00026 -0.00011 -0.00007 0.00008 -0.00025 -0.00017 -0.00006 0.00002 0.00002 0.00004 -0.00014 -0.00012 0.00006 0.00000 -0.00003 -0.00008 -0.00003 0.00002 -0.00006 -0.00001 2.42798 2.49129 2.44513 2.44123 2.62343 2.50625 2.61007 1.95877 2.25483 2.76328 2.78780 2.98010 2.94914 2.95304 2.94140 2.93868 2.08601 2.08942 2.84180 2.08582 2.08753 2.08929 2.08574 2.08849 2.08092 2.78264 2.09156 2.09070 2.68436 2.68430 2.66744 2.07038 2.66761 2.07036 2.67278 2.07001 2.67179 2.07016 2.73094 2.70853 2.06990 2.66941 2.63073 2.06218 2.64278 2.06542 2.69012 2.06567 2.11513 2.07519 2.19560 2.00911 2.12869 2.08756 2.06693 2.16861 2.05145 2.06313 1.94024 1.89981 1.86697 1.92783 1.94727 1.87936 1.99032 1.96404 1.86279 1.89870 1.90178 1.83892 2.22414 1.94243 2.11620 1.98510 1.93092 1.90949 1.88073 1.87120 1.88286 1.96423 1.89954 1.95859 1.89202 1.86933 1.87714 1.95772 1.92421 1.93048 1.89216 1.88968 1.86674 2.12590 2.08405 2.07203 2.10370 2.09654 2.08198 2.10695 2.07887 2.09735 2.09996 2.08786 2.09534 2.09684 2.09052 2.09582 2.12370 2.10680 2.05268 2.08665 2.09794 2.09857 2.13404 2.03521 2.11391 2.11598 2.04643 2.12076 2.07730 2.09472 2.11115 2.08691 2.11981 2.07647 2.07920 2.08443 2.11955 3.13902 3.14749 3.12427 -0.10881 -0.05134 3.12136 3.08744 -0.05716 0.02778 -3.11682 -3.13774 -0.00302 -0.00005 3.13466 3.14126 -0.00496 -0.00079 3.13617 -0.83855 1.33487 -2.93945 -2.96587 -0.79245 1.21642 1.29126 -2.81850 -0.80964 -0.92329 2.18440 1.18765 -1.98785 -3.00575 0.10194 1.07447 -3.08918 -1.01719 -1.06036 1.05917 3.13116 3.09256 -1.07109 1.00089 -1.20148 0.89613 2.97161 0.92392 3.02152 -1.18619 3.04210 -1.14349 0.93199 -3.05535 1.11736 -0.94366 1.01988 -1.09059 3.13158 -0.97642 -3.08690 1.13527 -2.11814 0.96992 1.05235 -2.14278 3.09833 0.00420 0.00991 -3.08421 -3.11143 0.02500 -0.02172 3.11472 0.00911 -3.12438 3.10362 -0.02987 0.01453 -3.13191 -3.12186 0.01490 -0.01650 3.13426 3.11695 -0.01547 0.00476 3.13718 -3.13198 0.00044 -0.02006 3.12872 3.12445 -0.00996 -3.13150 0.01696 0.00721 -3.12752 -3.13010 0.00926 0.00470 -3.13913 0.00069 -3.13987 3.13512 -0.00544 3.14046 0.00360 0.00113 -3.13573 3.13999 -0.00634 -0.00261 3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.003775 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038346e-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 R46 R47 R48 1 2 3 4 5 5 6 6 7 8 9 10 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 25 25 26 26 27 27 8 8 9 9 6 12 22 41 19 24 28 11 12 13 14 15 29 30 16 31 32 33 34 35 36 19 37 38 17 18 20 39 21 40 23 42 23 43 24 25 44 26 27 45 28 46 28 47 1.2848 1.3183 1.2939 1.2918 1.3882 1.3263 1.3812 1.0365 1.1932 1.4623 1.4753 1.577 1.5606 1.5627 1.5565 1.5551 1.1039 1.1057 1.5038 1.1038 1.1047 1.1056 1.1037 1.1052 1.1012 1.4725 1.1068 1.1064 1.4205 1.4205 1.4116 1.0956 1.4116 1.0956 1.4144 1.0954 1.4139 1.0955 1.4451 1.4333 1.0953 1.4126 1.3921 1.0913 1.3985 1.093 1.4236 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 5 5 22 1 1 2 3 3 4 11 11 11 12 12 13 10 10 10 15 15 29 5 5 10 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 19 19 37 12 12 17 16 16 20 16 16 21 17 17 23 18 18 23 6 6 24 20 20 21 8 8 22 22 22 27 24 24 28 25 25 28 9 9 26 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 22 41 41 2 24 24 4 28 28 12 13 14 13 14 14 15 29 30 29 30 30 10 16 16 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 17 18 18 20 39 39 21 40 40 23 42 42 23 43 43 24 25 25 21 44 44 22 26 26 27 45 45 28 46 46 28 47 47 26 27 27 121.191 118.8965 125.8027 115.1161 121.965 119.6125 118.4221 124.2522 117.5394 118.2084 111.1728 108.8508 106.9565 110.457 111.571 107.6861 114.0378 112.5287 106.721 108.798 108.9639 105.3623 127.4345 111.2897 121.2517 113.7363 110.6363 109.4088 107.756 107.2116 107.8772 112.5367 108.8375 112.2219 108.4043 107.105 107.5526 112.1658 110.2522 110.6102 108.4143 108.2696 106.9543 121.8051 119.4085 118.7169 120.5344 120.1229 119.2876 120.7202 119.1101 120.169 120.3192 119.6248 120.0544 120.1403 119.7768 120.0823 121.6809 120.7087 117.6101 119.5548 120.2024 120.2406 122.2703 116.6102 121.1183 121.2365 117.2512 121.5111 119.0202 120.0189 120.9608 119.5712 121.4544 118.9744 119.1297 119.4288 121.4409 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 7 19 15 1 -1 179.8443 -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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 6 6 5 5 41 41 1 1 2 2 3 3 4 4 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 10 29 29 29 30 30 30 5 5 10 10 12 12 18 18 12 12 17 17 16 16 39 39 16 16 40 40 17 17 42 42 18 18 43 43 6 6 25 25 6 6 24 24 8 8 22 22 22 22 45 45 24 24 46 46 25 25 47 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 6 6 12 12 22 22 22 22 24 24 24 24 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 22 41 10 16 24 25 24 25 22 26 22 26 26 27 26 27 15 29 30 15 29 30 15 29 30 5 16 5 16 5 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 38 19 37 38 19 37 38 17 18 17 18 20 39 20 39 21 40 21 40 23 42 23 42 23 43 23 43 21 44 21 44 20 44 20 44 8 26 8 26 27 45 27 45 28 46 28 46 28 47 28 47 9 27 9 27 9 26 9 178.992 -6.2027 -2.9327 178.8541 176.9008 -3.283 1.5525 -178.6312 -179.8076 -0.2128 -0.0332 179.5616 179.9843 -0.284 -0.0445 179.6871 -47.9982 76.5424 -168.3648 -169.8882 -45.3475 69.7452 74.0265 -161.4329 -46.3402 -52.9308 125.1217 68.0201 -113.9274 -172.2346 5.8179 61.5892 -176.9719 -58.2554 -60.7344 60.7044 179.421 177.205 -61.3562 57.3603 -68.8108 51.3704 170.2906 52.9635 173.1447 -67.935 174.3317 -65.4871 53.4331 -175.031 64.046 -54.0426 58.4572 -62.4657 179.4456 -55.9284 -176.8513 65.06 -121.3191 55.6085 60.3405 -122.7319 177.5219 0.2413 0.5737 -176.7068 -178.2706 1.4304 -1.2477 178.4532 0.5167 -179.0173 177.8197 -1.7142 0.8326 -179.4492 -178.8651 0.853 -0.9437 179.5847 178.5883 -0.8834 0.2729 179.7444 -179.4444 0.0271 -1.1774 179.2459 179.0009 -0.5759 -179.4069 0.978 0.4167 -179.1984 -179.327 0.5399 0.2727 -179.8603 0.0384 -179.9036 179.637 -0.305 179.932 0.206 0.0664 -179.6597 179.9104 -0.3644 -0.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 362.2343999999997 AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156997 0.000000 6.160834 7.030205 0.000000 4.776500 6.208018 2.164709 0.000000 5.511302 3.873764 6.899360 7.285128 0.000000 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3.643925 6.125592 6.523850 8.574838 2.601261 3.610491 1.495115 3.703377 2.800494 3.629618 0.000000 8.455510 6.631798 9.405214 10.125458 3.199570 4.468507 7.471036 7.261125 9.189088 3.423691 4.722479 2.506003 4.151978 3.297689 4.917633 1.402006 0.000000 8.525652 6.751938 9.169841 9.976297 3.166443 4.452310 5.731185 7.320804 9.005112 3.455527 4.004751 2.507186 4.808994 3.490461 3.449857 1.401973 2.433711 0.000000 7.248321 5.639946 9.856168 9.861115 4.785616 4.888740 1.155274 6.347312 9.292091 3.858220 2.464961 4.333039 4.980170 4.407040 1.453648 5.006366 6.334913 4.680038 0.000000 9.800396 8.010362 10.238675 11.161693 4.438223 5.764991 8.324546 8.602596 10.155325 4.667220 5.872388 3.787254 5.489351 4.258519 5.814390 2.418503 1.397824 2.800567 7.205029 0.000000 9.860434 8.109518 10.023616 11.026835 4.414787 5.752539 6.813644 8.652593 9.989630 4.690879 5.315037 3.788530 5.999815 4.409460 4.645471 2.419706 2.803401 1.397090 5.810568 2.423555 0.000000 3.623976 2.826331 4.963059 4.985438 2.375140 1.380251 6.430303 2.544266 4.292214 4.393437 4.523100 3.580807 4.357486 5.856582 5.210039 4.685746 5.441024 5.365203 5.775810 6.645338 6.583605 0.000000 10.436991 8.664017 10.530577 11.582997 4.933216 6.309572 8.039209 9.224516 10.528820 5.188548 6.120726 4.287736 6.285008 4.733692 5.702494 2.792629 2.424923 2.422965 6.982006 1.398806 1.398981 7.145071 0.000000 2.300544 2.308391 4.730269 4.146431 3.691985 2.436410 6.899148 1.452830 3.776608 5.295580 5.232384 4.780734 4.970101 6.814625 6.068887 6.016438 6.753015 6.721940 6.412744 8.006160 7.979895 1.436246 8.553326 0.000000 4.765435 4.253433 4.098671 4.721109 2.802565 2.460478 7.105027 3.826417 3.752375 5.251584 5.470005 4.100135 5.444617 6.588703 5.864383 4.823618 5.500756 5.314409 6.454679 6.505823 6.349710 1.434664 6.883746 2.465587 0.000000 2.688460 3.562420 3.556706 2.733339 4.838189 3.720550 7.893074 2.443934 2.476085 6.665453 6.568547 6.024726 6.369242 8.177058 7.282155 7.143267 7.842046 7.760060 7.515694 9.017169 8.946026 2.463205 9.518829 1.413880 2.816323 0.000000 4.946000 5.014040 2.730675 3.585911 4.171356 3.706496 8.047304 4.278174 2.496998 6.594025 6.723800 5.468898 6.707388 7.952772 7.081440 6.145401 6.767638 6.556108 7.522804 7.693967 7.509284 2.442256 8.033046 2.826894 1.368957 2.444028 0.000000 4.074342 4.732117 2.302012 2.302703 5.026220 4.203111 8.409457 3.727278 1.469181 7.212102 7.204181 6.306371 7.108264 8.667911 7.718341 7.198472 7.850036 7.691776 8.004942 8.884939 8.745825 2.823182 9.295958 2.428676 2.420623 1.386067 1.426949 0.000000 5.047382 3.144539 8.446749 8.221900 3.015593 2.666411 3.467204 4.033570 7.719232 2.202294 1.108640 2.798405 2.735122 3.497742 2.173528 4.107907 5.247552 4.545987 2.664032 6.475784 5.924060 3.748844 6.761979 4.283753 4.815089 5.595208 5.977555 6.311242 0.000000 6.360612 4.351285 10.181206 9.920721 4.217989 4.152843 3.568463 5.439805 9.445316 2.178343 1.111217 3.479455 2.723915 2.758030 2.173299 4.521713 5.508826 4.936450 2.737679 6.637854 6.173278 5.379824 6.923919 5.901337 6.444263 7.255943 7.666332 8.025135 1.756719 0.000000 4.538534 2.416813 8.573658 8.187852 3.081912 2.544231 5.867324 3.544406 7.761195 2.223344 2.697768 2.914429 1.102428 3.472767 4.172867 4.311316 4.881142 5.364089 5.018803 6.263768 6.645476 3.692315 7.028297 4.064237 4.946131 5.464883 6.111142 6.331071 2.453684 2.927236 0.000000 5.985661 3.990982 9.273795 9.168468 3.202448 3.315293 6.941101 4.961975 8.606556 2.197315 3.481635 2.685427 1.096312 2.858653 4.751501 3.642742 3.727234 4.930878 5.928064 5.053468 5.993137 4.510313 6.044420 5.194460 5.464446 6.530539 6.709876 7.176957 3.696381 3.780061 1.775375 0.000000 6.136821 4.043593 10.273851 9.939759 4.185558 4.082148 6.159167 5.233345 9.496073 2.191338 2.881008 3.470586 1.098725 2.639947 4.292827 4.535435 4.912107 5.567748 5.253176 6.168438 6.700280 5.349939 6.958001 5.814924 6.500890 7.217269 7.740220 8.056106 3.235493 2.645486 1.752603 1.760012 0.000000 8.502995 6.403847 10.901917 11.217988 4.074340 4.947585 5.253224 7.367674 10.453457 2.202874 2.838808 2.791372 3.474302 1.096668 2.778359 2.617705 3.262565 2.870582 4.137335 3.961330 3.647530 6.260514 4.125013 7.327404 6.825093 8.640094 8.183849 9.010852 3.871419 3.189302 4.367000 3.841461 3.696616 0.000000 8.097340 5.944106 11.464720 11.466127 4.701907 5.185798 5.527945 7.074085 10.851692 2.187197 2.754529 3.496411 2.768762 1.096732 3.378947 3.891940 4.351337 4.488903 4.516173 5.252166 5.366679 6.564688 5.701038 7.372759 7.431667 8.768603 8.779103 9.383755 3.757811 2.522889 3.713958 3.288766 2.465801 1.764838 0.000000 8.233595 6.117532 10.900445 11.127364 4.052208 4.839632 6.592991 7.123425 10.403282 2.192307 3.499133 2.829775 2.721536 1.097457 4.088658 2.815552 2.809479 3.733038 5.471501 3.710253 4.448494 6.170129 4.438070 7.170481 6.824913 8.510557 8.184951 8.949799 4.357016 3.748545 3.798376 2.653189 2.883168 1.762221 1.763947 0.000000 7.197464 5.446251 8.929323 9.289250 3.176546 3.791793 3.163659 6.093188 8.519896 2.810386 2.197011 2.647963 4.229698 3.395170 1.119951 3.019439 4.399468 2.620943 2.110944 5.220793 3.850573 4.765665 5.001083 5.800171 5.175768 6.923715 6.382667 7.171531 2.594991 3.110925 4.467599 4.899882 4.835335 2.979364 4.000351 4.262415 0.000000 8.136242 6.197024 10.605837 10.817517 4.408902 4.983845 3.160947 7.079713 10.119460 2.859771 2.188922 3.459326 4.259285 2.734270 1.116809 3.708065 4.857902 3.408601 2.108153 5.583108 4.386967 6.156168 5.385311 7.077598 6.761225 8.320013 8.020340 8.730608 3.102188 2.517084 4.755261 5.024111 4.480253 2.171305 2.933867 3.755357 1.780503 0.000000 8.102342 6.302026 9.369377 9.956360 3.291843 4.364943 7.983351 6.948582 9.082625 3.463683 4.925735 2.715659 3.771203 3.442844 5.428200 2.165403 1.088780 3.420319 6.846554 2.161735 3.892106 5.330186 3.412508 6.535559 5.519261 7.641264 6.764626 7.740133 5.370975 5.624149 4.491641 3.098185 4.512480 3.730808 4.408636 2.753154 5.035782 5.439551 0.000000 8.225845 6.518668 8.941936 9.680685 3.229973 4.330118 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1.036521 5.135344 2.516626 6.210471 2.749526 2.625431 2.699590 2.748609 4.302950 3.489095 4.163306 5.113827 4.926932 4.274626 6.452117 6.307908 2.048763 6.968079 2.596678 3.351135 4.002449 4.509147 4.755439 1.902165 3.486226 2.035262 3.516371 3.455334 4.827596 4.738395 4.869541 3.243734 4.377469 5.022758 4.663726 0.000000 10.870618 8.912341 11.462551 12.400166 5.543928 6.821468 9.644678 9.617773 11.349196 5.382517 6.801089 4.725684 5.871464 4.836673 7.021107 3.447843 2.172802 3.915598 8.466798 1.095409 3.438126 7.781990 2.179962 9.116671 7.703328 10.171101 8.907260 10.066567 7.530710 7.292688 6.575061 5.170715 6.571031 4.730743 5.750235 4.034628 6.839034 6.534080 2.489168 5.010919 7.250535 0.000000 10.388703 8.759390 9.630192 10.927922 4.964793 6.266082 7.987660 9.137585 9.753766 5.873068 6.543420 4.698983 7.110545 5.785440 5.829152 3.450643 3.919915 2.174580 6.975889 3.438551 1.095484 6.853666 2.179867 8.272930 6.323564 9.065191 7.314708 8.634594 7.188777 7.337918 7.547577 7.034847 7.955556 5.070613 6.793931 5.809869 5.192307 5.354481 5.014750 2.506318 7.022514 4.346577 0.000000 11.637794 9.822730 11.227054 12.493937 6.023257 7.411308 9.657265 10.357831 11.326053 6.427351 7.527608 5.445607 7.357711 5.976918 7.221088 3.942610 3.443737 3.442122 8.548389 2.181496 2.181448 8.176180 1.095344 9.612418 7.768133 10.511104 8.839434 10.157174 8.279455 8.164057 7.970283 6.928460 8.143964 5.441867 6.966342 5.543351 6.817021 6.630259 4.340525 4.348592 8.055350 2.514041 2.514621 0.000000 5.802601 4.944095 4.843470 5.787827 2.399270 2.647311 7.043362 4.700878 4.672089 4.983182 5.305039 3.640768 5.510388 6.204081 5.225248 4.057417 5.108784 3.950448 6.152584 5.900634 4.942021 2.162757 5.839810 3.440866 1.091259 3.931053 2.171846 3.435772 5.051054 6.402677 5.082107 5.730038 6.536702 6.253432 7.095031 6.505997 4.257618 5.793903 5.557366 3.506310 3.671523 6.813276 5.293088 6.725281 0.000000 2.377490 3.952655 3.984824 2.449094 5.849037 4.640449 7.847760 2.639226 2.701879 7.444221 7.031784 6.999906 7.268446 8.994557 7.387186 8.183275 9.201140 8.490663 7.529781 10.348596 9.729259 3.477311 10.597140 2.175974 3.933080 1.092963 3.455152 2.173256 6.053838 7.799362 6.270635 7.855046 7.855981 9.401733 9.412481 9.531047 6.813391 8.426950 9.216596 7.909670 4.709264 11.168357 10.135397 11.579549 5.023994 0.000000 6.073880 6.160997 2.426740 3.980857 4.836634 4.615741 8.614037 5.379321 2.698029 7.367162 7.472858 6.131858 7.724850 8.678855 7.330105 6.574391 7.564457 6.323435 7.953665 8.240865 7.129868 3.460953 8.055724 3.918999 2.172796 3.437463 1.093100 2.174616 6.988607 8.547552 7.081617 7.975803 8.701348 8.740462 9.512150 9.007955 6.326497 8.020084 7.980666 5.762422 5.482206 9.100279 7.251281 8.808263 2.532900 4.339917 0.000000 0.2325775 0.0993081 0.0820412 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= 301 302 302 302 302 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 17417 LenP2D= 53477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.25D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 302 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1307.50213355982 -1307.64678664364 -0.144653083826 -1299.84481620503 7.801970438617 -1307.74506685246 -7.900250647436 -1307.93921815610 -0.194151303639 -1307.91405706026 0.025161095846 -1308.01326899601 -0.099211935752 -1308.11868531359 -0.105416317580 -1308.14886345325 -0.030178139662 -1308.16384524270 -0.014981789447 -1308.16581554688 -0.001970304187 -1308.16632716754 -0.000511620660 -1308.16639697754 -0.000069809996 -1308.16640410890 -0.000007131362 -1308.16617452779 0.000229581112 -1308.16618349950 -0.000008971715 -1308.16617534466 0.000008154841 -1308.16618448249 -0.000009137825 -1308.16618532261 -0.000000840118 -1308.16618535515 -0.000000032546 -1308.16618535708 -0.000000001932 -1308.16618535752 -0.000000000440 -1308.16618535751 0.000000000013 -1308.16618535767 -0.000000000155 -1308.16618536 24 1.303752621494e+03 -8.085943105022e+03 2.955990234978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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. -3.77499768e+00 -1.07536871e+00 7.72417084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 7 7 7 7 6 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 1 1 0.088703486 -0.024262412 -0.037513798 -0.079906217 -0.016799693 -0.044075970 -0.003918167 0.043140924 0.088579721 0.080968518 -0.027632850 -0.048710294 0.012027873 0.005212964 0.012660106 -0.008610350 -0.007104731 -0.015352368 0.036186151 0.056585248 -0.053706193 -0.006363918 0.031747858 0.062355202 -0.060523548 -0.013389674 -0.033912589 0.005245304 -0.002371779 -0.000741817 0.006639534 -0.005565430 -0.008813411 -0.013104020 0.000885471 -0.000032859 0.004890901 -0.008334974 -0.005492931 -0.006692404 0.000372808 0.000339224 -0.010224242 0.002221249 0.009828504 0.008820869 -0.001924450 -0.005498726 -0.000132148 -0.004150694 -0.000023562 0.000944198 0.004070610 -0.001309131 -0.033915755 -0.046555234 0.048049887 -0.004852528 -0.008341700 0.006489549 -0.003124613 0.011270255 0.001314160 -0.003107427 -0.003994747 -0.010128875 -0.008590462 0.002938442 0.006653688 0.006426480 0.010738865 0.022293460 -0.023038698 -0.002306231 -0.006610129 0.011286816 -0.007374265 -0.013563770 0.021162673 0.004174694 0.011618495 -0.019222587 0.002296520 0.002396716 -0.001405485 0.001531574 0.001762429 -0.001421948 0.000382659 0.002478911 -0.000873286 -0.003104440 -0.002568154 -0.000935925 -0.002949557 0.004971064 -0.002705357 0.000686750 -0.004468228 -0.002406919 0.002558401 0.002170998 0.002262559 -0.001519953 -0.006642188 -0.000922854 -0.002697286 0.002795991 0.002698413 -0.001584858 -0.011706986 0.006559886 0.001256276 -0.000601835 0.001800923 -0.004174791 -0.000333567 -0.000435324 0.002142494 0.002601209 0.011090560 0.011063963 0.020569761 -0.001751650 -0.002656610 0.002389623 -0.001131853 0.003818477 0.000546702 -0.003119990 0.000998259 0.002513958 0.001730214 -0.001767869 -0.004116498 -0.006595614 0.002038449 0.003770509 -0.000412070 -0.001568980 -0.003225988 0.088703486 0.021756592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.20721493732 -1308.20725319722 -0.000038259897 -1308.20725277445 0.000000422767 -1308.20725318752 -0.000000413070 -1308.20725335695 -0.000000169432 -1308.20725338286 -0.000000025911 -1308.20725338521 -0.000000002351 -1308.20725338563 -0.000000000418 -1308.20725338572 -0.000000000088 -1308.20725338584 -0.000000000121 -1308.20725339 10 1.302067150851e+03 -8.042794485049e+03 2.935553304022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000299217 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H19N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2343999999997 0 1 AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3514.inp" -scrdir="/scratch/" chk=000299217-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 000299217 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 16 16 16 16 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 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 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 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| 0.000228 0.000071 0.093369 0.025174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.630964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2496.9667742597 318 748 318 100 100 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 47 47 47 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 0 0 0 0 362.2343999999997 AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276424 0.000000 6.276311 7.176350 0.000000 4.800325 6.317486 2.285708 0.000000 5.620304 3.905607 6.950693 7.362782 0.000000 4.234770 2.604655 6.389856 6.413261 1.388244 0.000000 6.803141 5.468956 9.978714 9.656635 5.754083 5.448601 0.000000 1.284799 1.318334 6.063031 5.031603 4.338413 2.952001 6.100868 0.000000 5.026573 6.108138 1.293887 1.291819 6.474803 5.694335 9.240073 4.923006 0.000000 6.384563 4.152826 9.337138 9.384399 2.590505 2.994932 5.048828 5.200362 8.686576 0.000000 5.803685 3.653408 9.243419 9.075343 3.166509 3.092436 3.553984 4.720667 8.493421 1.576990 0.000000 6.444888 4.436593 8.275712 8.645089 1.326259 2.365003 5.593656 5.170571 7.789365 1.560613 2.588473 0.000000 5.965348 3.750485 9.518912 9.341851 3.253284 3.272706 6.068759 4.888286 8.763309 1.562696 2.553705 2.565590 0.000000 7.885173 5.628585 10.756128 10.907297 3.855226 4.502574 5.533852 6.728802 10.168868 1.556468 2.518173 2.577634 2.518427 0.000000 6.496872 4.602391 9.159639 9.200106 3.452392 3.606674 2.665706 5.418724 8.533377 2.627358 1.555073 3.010716 3.963910 3.188833 0.000000 7.858079 5.919247 8.894598 9.585410 2.338527 3.662710 6.510499 6.574981 8.602202 2.670593 3.802733 1.503811 3.695655 2.920806 3.867967 0.000000 8.794122 6.800847 9.888983 10.607511 3.465555 4.717503 7.687902 7.529880 9.624020 3.319608 4.726530 2.555564 3.966398 3.138613 5.025799 1.420499 0.000000 8.453364 6.684155 8.703811 9.639708 2.920368 4.254106 6.543143 7.178757 8.568448 3.763302 4.524653 2.525275 4.979004 3.950597 4.090011 1.420476 2.444297 0.000000 6.536484 4.926280 9.527891 9.361359 4.676186 4.524349 1.193200 5.653705 8.831124 3.927628 2.512856 4.425676 5.064055 4.441101 1.472519 5.324346 6.495888 5.418781 0.000000 10.106838 8.167130 10.628261 11.570778 4.635644 5.963339 8.707130 8.835527 10.508641 4.662318 5.994591 3.847374 5.357414 4.252505 6.087378 2.459212 1.411556 2.820347 7.529968 0.000000 9.816019 8.072810 9.546093 10.699496 4.248719 5.608531 7.709953 8.542505 9.560946 4.986049 5.833659 3.829041 6.144622 4.877205 5.336649 2.461540 2.824443 1.411640 6.618349 2.443814 0.000000 3.701362 2.862032 5.039181 5.058139 2.384968 1.381202 6.108379 2.546225 4.313207 4.375246 4.335889 3.607547 4.554922 5.873225 4.648927 4.710631 5.778233 5.062499 5.341283 6.914109 6.334791 0.000000 10.575245 8.734480 10.481226 11.623597 4.959385 6.345797 8.718712 9.293038 10.490512 5.357397 6.467349 4.350316 6.306881 5.006069 6.220915 2.847268 2.451253 2.448687 7.585242 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7.955556 5.070613 6.793931 5.809868 5.192306 5.354481 5.014750 2.506318 7.022514 4.346577 0.000000 11.637794 9.822730 11.227054 12.493937 6.023256 7.411307 9.657265 10.357830 11.326052 6.427351 7.527607 5.445607 7.357711 5.976918 7.221087 3.942609 3.443737 3.442121 8.548389 2.181495 2.181447 8.176180 1.095344 9.612418 7.768134 10.511103 8.839434 10.157174 8.279455 8.164057 7.970282 6.928460 8.143964 5.441867 6.966341 5.543351 6.817021 6.630258 4.340525 4.348591 8.055350 2.514041 2.514621 0.000000 5.802601 4.944095 4.843471 5.787828 2.399270 2.647311 7.043363 4.700879 4.672089 4.983181 5.305038 3.640768 5.510389 6.204080 5.225247 4.057416 5.108784 3.950448 6.152584 5.900634 4.942021 2.162757 5.839809 3.440867 1.091261 3.931053 2.171846 3.435773 5.051054 6.402677 5.082106 5.730038 6.536702 6.253432 7.095030 6.505997 4.257617 5.793902 5.557366 3.506309 3.671523 6.813276 5.293087 6.725280 0.000000 2.377489 3.952654 3.984825 2.449094 5.849038 4.640449 7.847760 2.639226 2.701879 7.444220 7.031785 6.999906 7.268446 8.994557 7.387186 8.183275 9.201140 8.490664 7.529782 10.348596 9.729259 3.477311 10.597139 2.175974 3.933079 1.092964 3.455152 2.173256 6.053838 7.799362 6.270635 7.855047 7.855981 9.401733 9.412480 9.531047 6.813391 8.426950 9.216596 7.909670 4.709263 11.168357 10.135397 11.579549 5.023995 0.000000 6.073879 6.160996 2.426741 3.980857 4.836634 4.615741 8.614038 5.379321 2.698028 7.367162 7.472858 6.131858 7.724850 8.678854 7.330105 6.574390 7.564457 6.323435 7.953665 8.240865 7.129869 3.460953 8.055724 3.918999 2.172796 3.437463 1.093099 2.174616 6.988607 8.547552 7.081616 7.975803 8.701347 8.740462 9.512150 9.007954 6.326497 8.020085 7.980666 5.762422 5.482205 9.100279 7.251280 8.808263 2.532901 4.339917 0.000000 C19H19N5O4 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 0 0 0 0 362.2343999999997 AuxInfo=1/0/N:13,14,23,20,21,15,17,18,27,25,11,19,26,16,28,22,24,12,10,7,6,5,9,8,3,4,1,2/E:(1,2)(4,5)(7,8)(25,26)(27,28)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.2,25.1,26.1,27.1,28.1/rA:47O1O1O1O1N2NN1NNCCC3CCCC3C3C3C2C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2;s3s4;;s10;s5s10;s10;s10;s11;s12;s16;s16;s7s15;s17;s18;s6;s20s21;s8s22;s22;s24;s25;s9s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s6;s20;s21;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2325775 0.0993081 0.0820412 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= 21321 NPrTT= 110391 LenC2= 17417 LenP2D= 53477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.25D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 302 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1307.50672891177 -1307.66071148225 -0.153982570480 -1298.31104891392 9.349662568323 -1307.65587972735 -9.344830813426 -1307.75050515496 -0.094625427607 -1308.07384071485 -0.323335559898 -1307.72115846138 0.352682253471 -1308.15957508784 -0.438416626461 -1308.19304869876 -0.033473610913 -1308.19905149897 -0.006002800210 -1308.20619534890 -0.007143849929 -1308.20704387594 -0.000848527047 -1308.20717716068 -0.000133284732 -1308.20719141877 -0.000014258095 -1308.20720437141 -0.000012952639 -1308.20720601334 -0.000001641929 -1308.20719205260 0.000013960739 -1308.20720703550 -0.000014982896 -1308.20721463181 -0.000007596318 -1308.20721631091 -0.000001679095 -1308.20721634072 -0.000000029809 -1308.20721634612 -0.000000005401 -1308.20721634686 -0.000000000738 -1308.20721634685 0.000000000010 -1308.20721634683 0.000000000014 -1308.20721635 25 1.302067266327e+03 -8.042794550789e+03 2.935553293855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523304 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.84D+03 3.10D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.34D+03 8.75D+00. 141 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.39D+00 1.47D-01. 141 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.72D-03 4.05D-03. 107 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.87D-07 5.71D-05. 20 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 6.87D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.65D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 694 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.034 23.065 287.778 21.056 -31.514 184.714 927.304 80.432 653.699 57.463 -119.961 354.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9398.500S 2018-04-20T09:22:32.000+02:00 -18.82230 -18.82226 -18.80600 -18.80572 -14.23379 -14.21796 -14.09921 -14.07085 -14.02318 -10.01781 -10.00668 -9.99187 -9.98623 -9.96706 -9.96670 -9.96277 -9.96203 -9.95874 -9.95193 -9.94657 -9.94028 -9.93416 -9.93246 -9.93172 -9.93123 -9.93075 -9.92004 -9.91398 -1.12894 -1.11517 -0.98197 -0.96924 -0.95998 -0.86412 -0.84618 -0.82970 -0.79905 -0.78557 -0.77694 -0.74542 -0.72985 -0.70985 -0.70048 -0.68021 -0.65806 -0.65020 -0.63278 -0.62395 -0.58839 -0.57320 -0.57030 -0.56004 -0.54560 -0.52835 -0.50639 -0.49613 -0.49150 -0.48639 -0.48448 -0.48280 -0.47561 -0.46678 -0.45541 -0.45363 -0.43956 -0.43293 -0.43160 -0.43005 -0.42314 -0.41787 -0.40919 -0.40448 -0.40103 -0.39678 -0.37763 -0.37131 -0.36821 -0.36512 -0.36037 -0.35300 -0.34461 -0.34033 -0.33601 -0.32667 -0.31704 -0.30756 -0.30318 -0.29717 -0.29399 -0.29083 -0.28909 -0.28528 -0.27249 -0.26977 -0.26310 -0.25587 -0.25260 -0.24828 -0.24465 -0.22535 -0.16046 -0.14504 -0.09563 -0.07217 -0.06283 -0.05696 -0.04414 -0.02264 -0.01916 0.02244 0.03649 0.04241 0.05642 0.05973 0.06507 0.06676 0.07262 0.08028 0.08405 0.09672 0.10103 0.10409 0.10617 0.10803 0.11461 0.11846 0.12042 0.12750 0.13142 0.13338 0.13507 0.13852 0.14384 0.15036 0.15536 0.15953 0.16504 0.16676 0.17408 0.17783 0.18784 0.19018 0.19498 0.19669 0.20259 0.21231 0.21797 0.22423 0.22573 0.22715 0.23673 0.24000 0.25223 0.25659 0.25736 0.26296 0.26561 0.27193 0.27646 0.28656 0.29017 0.29474 0.29757 0.30002 0.30715 0.30929 0.31567 0.31971 0.32091 0.32690 0.33233 0.33741 0.34069 0.34361 0.34486 0.35195 0.35544 0.35851 0.36270 0.36712 0.37121 0.37682 0.38239 0.38600 0.39134 0.39550 0.40508 0.40880 0.41700 0.42317 0.42900 0.43547 0.43583 0.44177 0.44578 0.45521 0.46584 0.47266 0.47742 0.48443 0.49346 0.50006 0.50500 0.51929 0.52233 0.52905 0.54428 0.54747 0.55298 0.55749 0.57481 0.57731 0.58883 0.59463 0.60061 0.60475 0.61101 0.61305 0.61847 0.62986 0.63648 0.64671 0.65346 0.65567 0.66234 0.66678 0.67631 0.68716 0.69297 0.70996 0.71881 0.72738 0.73880 0.74544 0.78665 0.79114 0.80738 0.81790 0.82605 0.84725 0.85973 0.87134 0.87890 0.88667 0.90498 0.90842 0.91890 0.93059 0.94319 0.95390 0.96226 0.97710 1.00292 1.01226 1.02133 1.03770 1.05295 1.06078 1.06956 1.07636 1.09582 1.10266 1.11182 1.12885 1.13030 1.15504 1.16875 1.18737 1.20889 1.21552 1.22920 1.24543 1.25384 1.27320 1.28758 1.30117 1.32961 1.34124 1.34701 1.35792 1.37864 1.42833 1.43056 1.47915 1.50200 1.53159 1.55666 1.60452 1.74365 1.78135 22.20667 22.31056 22.44065 22.50230 22.51762 22.53140 22.53988 22.56349 22.59009 22.60565 22.60954 22.62931 22.63477 22.65463 22.66169 22.66967 22.67632 22.72535 22.75582 31.31747 31.34683 31.47496 31.49137 31.52644 41.44023 41.44360 41.53587 41.56146 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 44 45 46 47 O O O O N N N N N C 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 H H -0.178192 -0.270882 -0.207884 -0.202397 -0.022301 -0.424510 -0.006683 0.026372 0.016983 0.160703 -0.433852 -0.022192 -0.707725 -0.727755 -0.426758 0.388101 -0.405986 -0.383810 -0.164460 -0.234579 -0.229608 0.299572 -0.233577 0.261110 -0.287990 -0.497046 -0.369697 0.448762 0.247369 0.236665 0.232902 0.221940 0.231752 0.227872 0.218221 0.233458 0.257621 0.258662 0.237411 0.238678 0.352704 0.234344 0.234266 0.236710 0.305039 0.336423 0.294241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.178192 -0.270882 -0.207884 -0.202397 -0.022301 -0.071805 -0.006683 0.026372 0.016983 0.160703 0.050183 -0.022192 -0.021130 -0.048204 0.089525 0.388101 -0.168575 -0.145132 -0.164460 -0.000235 0.004657 0.299572 0.003133 0.261110 0.017048 -0.160623 -0.075456 0.448762 0.00000 -3.87974918e+00 -1.45729105e+00 -1.10022982e+00 4.49034250e+02 2.30649488e+01 2.87778032e+02 2.10555412e+01 -3.15140203e+01 1.84714252e+02 -9.8504 -4.8590 -2.2340 -0.0005 0.0007 0.0008 13.2190 17.6870 29.9369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1606 17.5851 29.9055 36.1682 47.7138 50.7756 55.5778 63.5942 76.1170 90.4573 119.4929 131.2118 144.8252 161.4692 167.1216 174.6576 182.1011 199.4676 212.7385 243.9677 266.5264 292.6210 307.4492 312.9326 326.4136 359.3365 366.0241 380.4354 386.5709 392.3920 405.2997 417.7497 441.6839 443.4712 459.1976 501.2305 503.8988 516.6795 558.7419 593.3233 611.9602 617.4821 651.7595 652.1659 678.0972 687.1641 700.8298 706.7005 711.0399 725.3138 744.1246 754.0675 776.9558 797.1372 820.6791 853.9564 865.6894 867.7309 888.0506 915.6027 924.5628 936.2051 940.1260 957.9399 963.6074 977.6815 989.0294 995.0472 998.7850 1013.0594 1019.6297 1030.3531 1033.5268 1045.4134 1055.4777 1084.4727 1099.7428 1133.5681 1135.9408 1160.3125 1162.8940 1175.0754 1183.5918 1192.2429 1210.9042 1223.1429 1233.5121 1264.8035 1284.1414 1292.2814 1305.0550 1314.9440 1338.5764 1345.5518 1360.5473 1371.2180 1383.6521 1391.5264 1409.1576 1429.2506 1445.6249 1449.5311 1461.8392 1464.3363 1470.1701 1477.6663 1483.0489 1488.9610 1497.5201 1507.0571 1530.0723 1579.7223 1582.6948 1607.1070 1621.4309 2201.0283 2984.6486 2993.0623 2995.4690 3013.1434 3044.7365 3072.3700 3078.5701 3086.4322 3087.6423 3107.1225 3127.3932 3131.4613 3143.8921 3152.8822 3168.8764 3180.1759 3188.7346 3200.7022 3271.9882 7.3133 6.9476 7.1994 4.8945 4.0435 4.9255 6.9580 5.8272 10.2417 4.9639 5.2108 4.9934 5.7623 5.6102 2.1380 1.6533 5.6636 5.4846 4.3398 2.0960 1.6196 2.4885 7.2714 6.3925 3.4492 6.7350 4.0689 4.1243 5.2953 6.0723 2.9021 5.4209 2.8707 3.7934 4.2471 7.6288 5.1618 3.6281 3.9793 4.0638 6.3753 7.6119 6.7963 7.7912 8.9688 5.2028 3.4262 7.5609 2.0091 4.1053 1.3213 10.9294 2.2301 1.5431 2.3891 1.2509 1.7094 2.5294 5.4280 2.2963 1.4354 3.2307 1.6082 3.7068 1.4112 1.4054 5.8466 1.6930 1.3259 1.3174 1.5164 2.2121 3.4786 2.8863 2.2467 1.6378 3.7625 1.8588 1.3739 2.1209 8.2490 1.0553 2.3888 1.1485 4.7970 1.8011 1.7229 2.2974 1.6621 1.5585 1.4662 1.3801 5.0838 1.3644 6.7736 6.8817 5.4300 1.1838 1.1942 2.2283 5.4212 1.0978 1.0760 1.6249 1.1685 2.1852 1.1245 1.3880 1.3048 2.0548 7.2037 5.4403 5.9870 6.1002 7.3349 12.4342 1.0357 1.0558 1.0404 1.0611 1.0995 1.1025 1.0997 1.0997 1.0991 1.0976 1.0854 1.0874 1.0921 1.0965 1.1017 1.0897 1.0920 1.0960 1.0783 0.0007 0.0013 0.0038 0.0038 0.0054 0.0075 0.0127 0.0139 0.0350 0.0239 0.0438 0.0507 0.0712 0.0862 0.0352 0.0297 0.1107 0.1286 0.1157 0.0735 0.0678 0.1255 0.4050 0.3688 0.2165 0.5124 0.3212 0.3517 0.4662 0.5509 0.2809 0.5574 0.3300 0.4396 0.5276 1.1292 0.7722 0.5707 0.7319 0.8429 1.4067 1.7100 1.7010 1.9524 2.4298 1.4475 0.9915 2.2248 0.5985 1.2725 0.4311 3.6616 0.7932 0.5777 0.9480 0.5375 0.7548 1.1221 2.5221 1.1342 0.7229 1.6684 0.8375 2.0041 0.7720 0.7915 3.3695 0.9876 0.7793 0.7966 0.9288 1.3836 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