Gaussian 09 GINC-KIMIK2019 CBGUSER 000272913 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.23109999999974 0 1 AuxInfo=1/0/N:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4944.inp" -scrdir="/scratch/" chk=000272913.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 000272913 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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 R49 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 12 12 12 13 13 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 28 28 28 14 15 8 44 27 28 27 9 14 15 10 16 19 11 11 29 30 11 31 32 13 14 17 15 18 22 23 20 33 21 34 35 36 37 21 38 39 24 40 25 41 26 42 26 43 27 45 46 47 1.199 1.2067 1.3884 1.0179 1.389 1.4505 1.2133 1.4776 1.4526 1.4354 1.4754 1.3915 1.4804 1.2995 1.5202 1.1227 1.1155 1.5203 1.1211 1.1203 1.4238 1.5011 1.3775 1.5009 1.3777 1.4241 1.4231 1.4163 1.0913 1.4162 1.091 1.1032 1.1049 1.109 1.3894 1.0918 1.0917 1.3856 1.085 1.3848 1.0899 1.4085 1.0951 1.4082 1.0946 1.4643 1.0946 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 8 27 9 9 14 10 10 16 3 6 6 6 11 11 29 7 7 7 11 11 31 8 8 9 13 13 14 12 12 15 1 1 6 2 2 6 7 7 22 12 12 20 13 13 21 7 7 7 35 35 36 17 17 21 18 18 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 4 4 5 4 4 4 45 45 46 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 44 28 14 15 15 16 19 19 11 11 29 30 29 30 30 11 31 32 31 32 32 9 10 10 14 17 17 15 18 18 6 12 12 6 13 13 22 23 23 20 33 33 21 34 34 35 36 37 36 37 37 21 38 38 20 39 39 24 40 40 25 41 41 26 42 42 26 43 43 25 27 27 5 26 26 45 46 47 46 47 47 102.5545 116.1061 122.7649 124.6785 112.4779 122.2767 116.4283 121.2249 114.3364 111.1468 108.2875 109.5426 110.5827 109.974 107.2087 112.7087 109.5436 109.6667 108.7643 109.9259 106.0063 115.6845 126.0709 118.2407 109.06 121.2414 129.6981 108.9321 121.2354 129.8322 123.9892 131.4955 104.4916 124.6498 130.3157 105.0344 120.2859 120.8147 118.8933 117.654 121.5136 120.8324 117.6599 121.5064 120.8337 111.5262 110.4394 110.979 108.5573 107.7339 107.4614 121.1087 118.8492 120.0421 121.1005 118.8641 120.0354 120.031 120.8679 119.1002 120.1531 120.7193 119.1273 120.8793 120.2007 118.9201 120.8282 120.1631 119.0086 119.215 118.6194 122.1655 120.1605 110.8118 129.0277 109.5817 102.6719 109.5874 112.1089 110.4853 112.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 44 28 28 27 27 27 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 16 19 19 19 10 10 19 19 10 10 10 16 16 16 3 3 6 6 29 29 30 30 7 7 31 31 32 32 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 7 7 23 23 7 7 22 22 12 12 33 33 13 13 34 34 17 17 38 38 16 16 40 40 16 16 41 41 22 22 42 42 23 23 43 43 24 24 25 25 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 27 27 28 28 28 9 9 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 10 10 16 16 16 16 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 11 5 26 45 46 47 11 29 30 11 29 30 1 12 1 12 2 13 2 13 11 31 32 11 31 32 22 23 22 23 35 36 37 35 36 37 9 10 8 10 8 10 8 10 8 9 8 9 8 9 15 18 15 18 1 6 1 6 20 33 20 33 2 6 2 6 21 34 21 34 24 40 24 40 25 41 25 41 21 38 21 38 20 39 20 39 18 39 18 39 26 42 26 42 26 43 26 43 25 27 25 27 24 27 24 27 4 5 4 5 -177.9532 -0.0231 179.976 -60.7436 179.9534 60.6454 -104.3271 17.3292 133.9409 72.2026 -166.141 -49.5293 -4.3663 177.224 178.7217 0.312 2.7027 -177.429 179.5449 -0.5867 -77.6437 161.1194 45.1691 99.3443 -21.8926 -137.843 179.4564 -1.4559 2.6107 -178.3017 -122.9556 116.2406 -2.8282 54.0664 -66.7374 174.1939 179.964 -0.7649 91.7332 -87.598 -28.5743 152.0945 -146.7867 33.8821 119.5178 -61.2279 -118.8029 60.4514 -3.1499 176.1044 -0.4713 179.7036 179.7562 -0.0689 -178.127 0.1125 1.6202 179.8597 -0.006 -179.9789 -179.7265 0.3005 -179.5007 0.6413 0.3045 -179.5535 0.0811 -179.9448 -179.7035 0.2706 178.9542 -0.6916 -0.1508 -179.7966 -178.9143 1.2678 0.1859 -179.6321 0.0653 -179.9339 -179.9615 0.0392 -0.0216 179.955 -179.9959 -0.0193 -0.0526 179.9711 179.9466 -0.0297 0.0741 -179.9301 179.7262 -0.2781 -0.1444 179.9535 179.6765 -0.2257 -0.0291 179.9469 179.9751 -0.0489 0.0645 -179.9105 179.9678 -0.0072 179.8279 -0.1731 -0.1969 179.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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= 16214 LenP2D= 49919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.00D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00443 0.00640 0.00757 0.00861 0.00874 0.00970 0.01024 0.01039 0.01235 0.01245 0.01445 0.01489 0.01609 0.01716 0.01717 0.01763 0.01828 0.01838 0.01943 0.01983 0.01997 0.02024 0.02048 0.02063 0.02083 0.02099 0.02125 0.02157 0.02167 0.02198 0.02221 0.03273 0.03930 0.04341 0.04427 0.05653 0.06240 0.06516 0.07113 0.07337 0.08250 0.09858 0.10098 0.10131 0.10622 0.13291 0.13610 0.15026 0.15855 0.15975 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16014 0.16187 0.16253 0.16575 0.21625 0.22000 0.22022 0.22263 0.22610 0.22944 0.23298 0.24111 0.24427 0.24705 0.24801 0.24955 0.24989 0.24996 0.24999 0.25000 0.25016 0.25193 0.25710 0.26922 0.28129 0.30157 0.30636 0.30988 0.31245 0.31378 0.31685 0.31781 0.32363 0.32402 0.32892 0.33195 0.33423 0.34138 0.34230 0.34274 0.34284 0.34357 0.34392 0.34502 0.34611 0.34649 0.34687 0.34706 0.34802 0.34912 0.35423 0.35856 0.36444 0.38365 0.39210 0.39528 0.39955 0.40492 0.40723 0.42430 0.43434 0.44017 0.44041 0.45974 0.46165 0.46851 0.47375 0.47861 0.47966 0.48555 0.52200 0.68856 0.70536 0.85062 0.99787 1.04208 RFO step: Lambda=-4.41624221D-07. 1 2 3 0.00192193 0.00000227 0.00000000 0.00000101 0.00000022 0.00000022 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 R49 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 2.36627 2.38044 2.77978 1.87376 2.66285 2.79220 2.38076 2.78849 2.71425 2.68303 2.78509 2.64680 2.78556 2.48368 2.88791 2.08510 2.08423 2.89514 2.08550 2.08547 2.67622 2.82951 2.65017 2.82902 2.65048 2.70887 2.71124 2.68293 2.06806 2.68273 2.06812 2.09341 2.09549 2.07905 2.67952 2.06949 2.06949 2.64895 2.06532 2.64976 2.06668 2.68358 2.06998 2.68525 2.06703 2.79282 2.08537 2.07807 2.08541 1.77988 2.00781 2.14372 2.18831 1.95113 2.10215 2.07566 2.10062 1.94663 1.97894 1.84800 1.90891 1.91576 1.90429 1.90647 1.96886 1.88704 1.93854 1.88636 1.90066 1.87956 1.98852 2.20108 2.09337 1.89325 2.12016 2.26975 1.89313 2.12036 2.26969 2.17929 2.26422 1.83952 2.18394 2.25159 1.84765 2.10598 2.12022 2.05698 2.05080 2.10935 2.12304 2.05077 2.10990 2.12251 1.94331 1.94856 1.90500 1.88273 1.87778 1.90476 2.11224 2.08763 2.08331 2.11203 2.08766 2.08349 2.10817 2.10038 2.07460 2.10620 2.10694 2.07002 2.11409 2.10261 2.06648 2.11482 2.09255 2.07582 2.06610 2.07212 2.14497 2.12572 1.95827 2.19919 1.92870 1.83062 1.92869 1.93836 1.89894 1.93829 -3.08442 0.00120 3.14097 -1.04927 -3.13951 1.05351 -1.93286 0.16857 2.22083 1.21479 -2.96696 -0.91470 -0.02588 3.13329 3.11039 -0.01362 0.00837 -3.13689 -3.12775 0.01018 -1.35879 2.83939 0.78075 1.88692 -0.19809 -2.25672 -3.06977 0.06847 -0.03379 3.10445 -2.25625 1.92146 -0.18580 0.98936 -1.11611 3.05981 -3.12949 0.03437 1.47854 -1.68381 -0.58405 2.53679 -2.67258 0.44826 2.27146 -0.84665 -1.92632 1.23876 0.11086 -3.00725 -0.00587 3.13404 -3.13996 -0.00004 -3.11111 0.01172 0.02211 -3.13823 -0.00182 3.13961 -3.13411 0.00732 3.13540 -0.00234 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0.00001 0.00011 -0.00004 -0.00010 0.00000 0.00001 0.00006 -0.00009 0.00003 -0.00003 -0.00006 0.00009 -0.00011 0.00002 0.00010 0.00002 -0.00005 0.00004 -0.00001 -0.00009 0.00010 0.00012 -0.00009 -0.00004 0.00001 -0.00012 0.00012 -0.00002 -0.00014 0.00016 -0.00019 0.00026 -0.00011 0.00001 0.00006 -0.00003 0.00004 0.00014 -0.00018 0.00002 0.00017 -0.00019 0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00007 -0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00011 -0.00008 -0.00005 0.00003 0.00002 -0.00006 -0.00020 -0.00004 0.00014 0.00004 0.00012 -0.00002 -0.00197 0.00190 0.00030 0.00028 0.00029 -0.00191 -0.00170 -0.00155 -0.00144 -0.00123 -0.00108 0.00124 0.00038 0.00082 -0.00003 -0.00005 -0.00056 0.00037 -0.00014 -0.00171 -0.00167 -0.00173 -0.00002 0.00002 -0.00004 0.00180 0.00185 0.00006 0.00011 -0.00351 -0.00358 -0.00363 -0.00180 -0.00186 -0.00191 0.00029 -0.00014 -0.00196 -0.00156 -0.00211 -0.00171 -0.00224 -0.00184 0.00219 0.00174 0.00227 0.00182 0.00224 0.00178 -0.00028 -0.00023 -0.00017 -0.00012 -0.00072 0.00019 -0.00084 0.00007 0.00008 0.00004 0.00022 0.00018 -0.00027 0.00026 -0.00033 0.00020 0.00007 -0.00001 0.00013 0.00005 0.00029 0.00036 0.00024 0.00031 -0.00028 -0.00034 -0.00023 -0.00029 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00004 0.00009 0.00005 -0.00004 0.00000 -0.00001 0.00004 -0.00004 -0.00003 -0.00010 -0.00010 0.00002 0.00012 0.00007 0.00017 -0.00018 -0.00010 -0.00019 -0.00010 0.00019 0.00010 0.00009 0.00000 -0.00228 0.00179 -0.00219 0.00188 2.36651 2.38077 2.77987 1.87381 2.66284 2.79220 2.38087 2.78860 2.71408 2.68281 2.78508 2.64677 2.78557 2.48365 2.88803 2.08509 2.08414 2.89516 2.08542 2.08551 2.67636 2.82942 2.65028 2.82893 2.65056 2.70888 2.71129 2.68285 2.06805 2.68267 2.06810 2.09335 2.09557 2.07902 2.67959 2.06950 2.06950 2.64898 2.06529 2.64979 2.06666 2.68360 2.06997 2.68529 2.06701 2.79260 2.08534 2.07804 2.08538 1.77991 2.00779 2.14409 2.18794 1.95114 2.10193 2.07558 2.10078 1.94650 1.97867 1.84813 1.90892 1.91599 1.90415 1.90653 1.96888 1.88715 1.93850 1.88627 1.90066 1.87957 1.98859 2.20099 2.09340 1.89322 2.12009 2.26984 1.89302 2.12038 2.26979 2.17932 2.26417 1.83955 2.18393 2.25150 1.84775 2.10610 2.12014 2.05694 2.05081 2.10922 2.12315 2.05075 2.10976 2.12268 1.94312 1.94883 1.90489 1.88275 1.87784 1.90473 2.11228 2.08777 2.08313 2.11205 2.08783 2.08330 2.10818 2.10039 2.07458 2.10623 2.10692 2.07001 2.11411 2.10268 2.06639 2.11481 2.09256 2.07581 2.06608 2.07222 2.14488 2.12567 1.95830 2.19921 1.92864 1.83042 1.92865 1.93850 1.89898 1.93841 -3.08443 -0.00076 -3.14031 -1.04896 -3.13923 1.05380 -1.93477 0.16688 2.21928 1.21335 -2.96819 -0.91579 -0.02464 3.13367 3.11122 -0.01365 0.00831 -3.13745 -3.12738 0.01005 -1.36050 2.83771 0.77902 1.88691 -0.19807 -2.25676 -3.06797 0.07032 -0.03372 3.10457 -2.25977 1.91788 -0.18944 0.98757 -1.11797 3.05790 -3.12920 0.03422 1.47657 -1.68537 -0.58616 2.53508 -2.67482 0.44642 2.27365 -0.84492 -1.92405 1.24057 0.11309 -3.00547 -0.00615 3.13381 -3.14012 -0.00016 -3.11183 0.01192 0.02127 -3.13817 -0.00174 3.13965 -3.13389 0.00750 3.13513 -0.00208 -0.00465 3.14133 0.00152 -3.14013 3.14110 -0.00055 -3.13800 0.01290 0.00678 -3.12551 3.14011 -0.00949 -0.00470 3.12889 0.00227 -3.13999 -3.13911 0.00181 -0.00098 3.14070 3.14068 -0.00083 -0.00094 3.14057 3.14132 -0.00035 -0.00265 -3.14042 3.12978 -0.00800 -0.00156 3.14050 -3.13531 0.00674 -0.00367 3.14086 3.13418 -0.00447 0.00577 -3.13889 -3.13628 0.00224 3.14063 0.00119 0.00212 -3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000032 0.007775 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.519853e-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 R49 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 12 12 12 13 13 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 28 28 28 14 15 8 44 27 28 27 9 14 15 10 16 19 11 11 29 30 11 31 32 13 14 17 15 18 22 23 20 33 21 34 35 36 37 21 38 39 24 40 25 41 26 42 26 43 27 45 46 47 1.2522 1.2597 1.471 0.9916 1.4091 1.4776 1.2598 1.4756 1.4363 1.4198 1.4738 1.4006 1.4741 1.3143 1.5282 1.1034 1.1029 1.532 1.1036 1.1036 1.4162 1.4973 1.4024 1.4971 1.4026 1.4335 1.4347 1.4197 1.0944 1.4196 1.0944 1.1078 1.1089 1.1002 1.4179 1.0951 1.0951 1.4018 1.0929 1.4022 1.0936 1.4201 1.0954 1.421 1.0938 1.4779 1.1035 1.0997 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A80 A81 8 27 9 9 14 10 10 16 3 6 6 6 11 11 29 7 7 7 11 11 31 8 8 9 13 13 14 12 12 15 1 1 6 2 2 6 7 7 22 12 12 20 13 13 21 7 7 7 35 35 36 17 17 21 18 18 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 4 4 5 4 4 4 45 45 46 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 44 28 14 15 15 16 19 19 11 11 29 30 29 30 30 11 31 32 31 32 32 9 10 10 14 17 17 15 18 18 6 12 12 6 13 13 22 23 23 20 33 33 21 34 34 35 36 37 36 37 37 21 38 38 20 39 39 24 40 40 25 41 41 26 42 42 26 43 43 25 27 27 5 26 26 45 46 47 46 47 47 101.9797 115.0391 122.8264 125.3811 111.7917 120.4445 118.9268 120.3569 111.5338 113.3847 105.8825 109.3724 109.7648 109.1075 109.2325 112.8075 108.1196 111.07 108.0807 108.8996 107.6908 113.934 126.1125 119.9414 108.4751 121.4761 130.0472 108.4685 121.4877 130.0437 124.8642 129.7302 105.3965 125.1305 129.0066 105.8625 120.6638 121.4799 117.856 117.5023 120.8566 121.6411 117.5005 120.8884 121.6111 111.3437 111.6445 109.1483 107.8727 107.5889 109.1349 121.0226 119.6122 119.3652 121.0107 119.6142 119.3751 120.7891 120.3429 118.866 120.6764 120.7187 118.6034 121.1283 120.4705 118.4008 121.1701 119.8942 118.9358 118.3787 118.7235 122.8976 121.795 112.2008 126.0041 110.5061 104.8869 110.5058 111.0597 108.8011 111.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 44 28 28 27 27 27 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 16 19 19 19 10 10 19 19 10 10 10 16 16 16 3 3 6 6 29 29 30 30 7 7 31 31 32 32 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 7 7 23 23 7 7 22 22 12 12 33 33 13 13 34 34 17 17 38 38 16 16 40 40 16 16 41 41 22 22 42 42 23 23 43 43 24 24 25 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 27 27 28 28 28 9 9 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 10 10 16 16 16 16 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 11 5 26 45 46 47 11 29 30 11 29 30 1 12 1 12 2 13 2 13 11 31 32 11 31 32 22 23 22 23 35 36 37 35 36 37 9 10 8 10 8 10 8 10 8 9 8 9 8 9 15 18 15 18 1 6 1 6 20 33 20 33 2 6 2 6 21 34 21 34 24 40 24 40 25 41 25 41 21 38 21 38 20 39 20 39 18 39 18 39 26 42 26 42 26 43 26 43 25 27 25 27 24 27 24 27 4 5 4 -176.7241 0.0689 -180.0357 -60.1186 -179.8806 60.3618 -110.7446 9.6586 127.2442 69.6025 -169.9944 -52.4087 -1.4828 179.5243 178.2125 -0.7804 0.4793 -179.7306 -179.2066 0.5835 -77.8527 162.6848 44.7338 108.1128 -11.3497 -129.3007 -175.8847 3.9232 -1.9358 177.8721 -129.2738 110.0914 -10.6458 56.6863 -63.9485 175.3143 -179.3065 1.9691 84.7139 -96.4754 -33.4634 145.3473 -153.1274 25.6833 130.1449 -48.5095 -110.3701 70.9755 6.3516 -172.3028 -0.3366 179.5674 -179.9064 -0.0023 -178.2537 0.6718 1.2669 -179.8076 -0.1044 179.8864 -179.5713 0.4195 179.6453 -0.1338 -0.2478 179.9731 0.0833 -179.9155 179.9643 -0.0345 -179.8106 0.7186 0.3747 -179.0961 179.9312 -0.5244 -0.2557 179.2887 0.1305 -179.9059 -179.8603 0.1033 -0.0562 179.9508 179.9425 -0.0505 -0.0517 179.9413 179.9847 -0.0223 -0.1496 -179.9309 179.3288 -0.4524 -0.0904 179.9304 -179.6443 0.3765 -0.1998 179.9638 179.5858 -0.2505 0.3199 -179.851 -179.7008 0.1283 180.0756 -0.0343 0.247 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 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 0 362.23109999999974 AuxInfo=1/0/N:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632635 0.000000 5.066376 5.267824 0.000000 10.369229 9.911743 6.609026 0.000000 11.074444 10.097880 7.908546 2.257169 0.000000 2.344104 2.342226 4.396435 9.536489 9.997133 0.000000 6.017332 3.669939 3.826689 6.332855 6.489202 4.130728 0.000000 3.796694 4.483292 1.388444 7.111284 8.154217 3.195976 3.537685 0.000000 2.934324 2.971018 3.653356 8.128176 8.572762 1.477649 3.127769 2.389974 0.000000 5.179968 3.122678 2.767085 7.002796 7.546933 3.350540 1.475353 2.515263 2.609533 0.000000 3.837299 3.363567 2.259078 7.245489 7.954162 2.472887 2.493985 1.299471 1.520190 1.520347 0.000000 2.464927 3.558862 6.004896 11.752831 12.316210 2.335544 6.346921 4.937400 3.764283 5.389378 4.567256 0.000000 3.557199 2.460082 6.063328 11.629753 12.051717 2.330384 5.767809 5.114164 3.768495 4.879325 4.451527 1.423837 0.000000 1.198963 3.552062 5.003894 10.490415 11.093688 1.452602 5.501113 3.778563 2.572309 4.614102 3.502555 1.501132 2.382574 0.000000 3.538619 1.206652 5.112014 10.252196 10.590261 1.435429 4.289166 4.148293 2.580223 3.521993 3.234498 2.380449 1.500852 2.401020 0.000000 6.814251 5.042238 4.016294 4.974673 5.120284 5.214098 1.391488 3.950052 3.980644 2.511070 3.242661 7.497197 7.050961 6.491023 5.580743 0.000000 3.179658 4.824865 7.074518 13.003694 13.634379 3.689857 7.713664 6.062096 5.077409 6.707422 5.847429 1.377546 2.441206 2.606284 3.693049 8.853204 0.000000 4.826004 3.167051 7.174551 12.780585 13.152630 3.683508 6.741625 6.349614 5.083884 5.873938 5.666361 2.441286 1.377722 3.694919 2.607612 8.085719 2.852721 0.000000 6.337139 3.203075 5.151865 7.410993 7.178576 4.219515 1.480374 4.653536 3.492823 2.512437 3.425319 6.315358 5.534929 5.663677 4.058923 2.502692 7.681805 6.362592 0.000000 4.562557 5.212136 8.059369 14.063737 14.637266 4.665456 8.475336 7.147820 6.127093 7.468759 6.827764 2.390558 2.773630 3.842974 4.254739 9.710374 1.416342 2.443137 8.303427 0.000000 5.218867 4.551225 8.102574 13.963880 14.421009 4.663041 8.061567 7.268570 6.129733 7.118784 6.753130 2.773738 2.390658 4.255559 3.843458 9.378745 2.443361 1.416198 7.740991 1.389426 0.000000 7.835688 5.901188 5.403326 4.779298 4.301682 6.221716 2.441956 5.271559 4.971659 3.812074 4.517703 8.532130 8.034731 7.526681 6.537036 1.424132 9.902378 9.030592 2.877910 10.740009 10.359012 0.000000 6.956181 5.878357 3.280574 4.094231 4.842514 5.690465 2.447535 3.578906 4.411532 2.908641 3.352223 7.899801 7.625674 6.797238 6.241644 1.423142 9.197567 8.722272 3.811791 10.140464 9.933941 2.451947 0.000000 8.807115 7.251253 6.040021 3.654469 2.917832 7.396573 3.703230 6.060000 6.055878 4.944805 5.526902 9.725725 9.318296 8.626900 7.830051 2.433777 11.081947 10.357099 4.263499 11.985155 11.665149 1.385625 2.805611 0.000000 8.042100 7.232499 4.268127 2.709574 3.664001 6.959681 3.706869 4.677690 5.609522 4.293395 4.632315 9.180953 8.970897 8.004311 7.587163 2.433674 10.462566 10.091428 4.936264 11.455617 11.292407 2.807279 1.384773 2.429644 0.000000 8.916097 7.849225 5.583379 2.349204 2.419462 7.736184 4.212735 5.828002 6.345372 5.156713 5.592014 10.035113 9.754800 8.856779 8.308581 2.821362 11.354748 10.854712 5.136097 12.330889 12.109649 2.430486 2.428830 1.408532 1.408185 0.000000 10.156718 9.309159 6.752137 1.388984 1.213303 9.120347 5.676465 7.073912 7.700630 6.595529 6.962740 11.412676 11.185666 10.185391 9.748302 4.285209 12.715094 12.304688 6.555391 13.730136 13.546858 3.752615 3.780644 2.470630 2.514495 1.464308 0.000000 11.670494 11.357436 7.932142 1.450461 2.648983 10.939056 7.772402 8.463910 9.518125 8.450973 8.660480 13.144248 13.058480 11.852764 11.687648 6.404925 14.378222 14.221297 8.812669 15.464781 15.394056 6.102626 5.542855 4.872529 4.158699 3.691255 2.409598 0.000000 2.522119 4.019883 3.904539 8.101385 8.614914 2.117776 3.923104 2.540705 1.122687 3.510843 2.184356 4.067347 4.416730 2.643145 3.460909 4.497585 5.244521 5.783207 4.375128 6.451394 6.671868 5.405444 4.742851 6.324148 5.773650 6.500344 7.750866 9.427527 0.000000 3.803336 2.870691 4.385580 7.983006 8.135306 2.128532 2.713044 3.255554 1.115534 2.725682 2.171166 4.401115 4.170468 3.366426 2.829022 3.585167 5.740795 5.384790 2.711592 6.684556 6.538629 4.330485 4.339043 5.490864 5.497664 6.006653 7.375590 9.372205 1.801636 0.000000 5.215367 2.260049 3.522549 8.053340 8.498854 3.126987 2.130778 3.210342 2.877462 1.121121 2.159851 4.902452 4.154833 4.424645 2.847760 3.402733 6.200536 4.988633 2.563378 6.788369 6.283268 4.558693 3.970656 5.795284 5.348994 6.142396 7.593502 9.501780 3.940257 2.961969 0.000000 5.870574 4.015811 2.321004 6.648662 7.432573 4.243488 2.131742 2.667896 3.548186 1.120320 2.174291 6.109690 5.633501 5.371596 4.398338 2.735583 7.359231 6.554771 3.354152 8.093068 7.749150 4.107808 2.686777 5.056432 3.999788 5.031019 6.404043 8.074241 4.330234 3.796865 1.790169 0.000000 3.066678 5.716939 7.339782 13.256435 13.974080 4.239418 8.321623 6.304554 5.487276 7.305093 6.273042 2.158703 3.439386 2.915462 4.537177 9.366992 1.091261 3.943973 8.394368 2.186596 3.431852 10.429226 9.604538 11.539772 10.807018 11.730139 13.039729 14.591142 5.439802 6.231465 6.927265 7.925096 0.000000 5.715279 3.049041 7.509033 12.867572 13.133642 4.229348 6.666786 6.785505 5.497556 5.903672 5.972312 3.439180 2.158568 4.539246 2.917720 8.049299 3.943714 1.091001 6.145006 3.431435 2.186264 8.923697 8.786957 10.282676 10.164811 10.862330 12.325006 14.316930 6.330306 5.642421 4.904193 6.561151 5.034959 0.000000 6.328882 3.709201 5.694560 7.429946 6.990636 4.385346 2.146420 5.021532 3.542422 3.276391 3.823879 6.522190 5.861993 5.764462 4.410960 2.798177 7.877809 6.758565 1.103223 8.573692 8.094957 2.808171 4.147239 4.120736 5.119568 5.126706 6.477423 8.786466 4.231236 2.539753 3.458088 4.193256 8.526318 6.616699 0.000000 7.406652 3.886449 5.869494 7.529169 7.117050 5.231814 2.134144 5.557141 4.579026 3.223606 4.373738 7.227138 6.320972 6.683642 4.894780 2.865325 8.575536 6.996063 1.104856 9.088572 8.403758 2.928486 4.201332 4.245353 5.197430 5.233444 6.591275 8.891087 5.473652 3.813845 3.174407 3.830793 9.344466 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8.463296 8.263141 3.860841 2.108827 4.755204 3.476920 2.569095 3.466827 5.748714 4.834047 5.281957 3.426741 3.392707 7.111275 5.556899 1.100186 7.620202 6.955323 3.956863 4.582145 5.357636 5.831579 6.179706 7.630469 9.897050 4.493642 2.831287 2.141371 3.468151 7.891495 5.256473 1.781623 1.799953 0.000000 5.356202 6.352781 9.132599 15.005852 15.526762 5.727153 9.683918 8.116058 7.169221 8.854077 7.971417 3.409793 3.892946 4.787684 5.367652 10.821576 2.179797 3.454039 9.601265 1.095126 2.175495 11.802217 11.218675 12.984610 12.461456 13.312702 14.658143 16.387027 7.350944 7.715189 8.320548 9.580246 2.535061 4.365488 9.686718 10.510253 8.711899 0.000000 6.356023 5.346643 9.121770 15.015804 15.327621 5.722966 9.057425 8.261848 7.175264 8.298822 7.826599 3.893272 3.409863 5.368205 4.787477 10.357143 3.454313 2.179726 8.698642 2.175606 1.095129 11.267733 10.976698 12.577086 12.319680 13.086328 14.516490 16.458696 7.704418 7.515123 7.515954 9.039302 4.365962 2.534517 8.892670 9.433050 7.672239 2.492149 0.000000 7.956794 5.808861 6.388129 5.817857 4.952353 6.264754 2.712579 6.044210 5.127676 4.179589 5.006826 8.502102 7.956643 7.558148 6.493108 2.198225 9.882303 8.910501 2.520217 10.671513 10.241690 1.092920 3.456212 2.153745 3.913255 3.437283 4.647094 7.076338 5.615858 4.262307 4.689689 4.620158 10.427733 8.752679 2.229455 2.401488 3.604391 11.747473 11.054482 0.000000 6.261901 5.732598 2.516259 4.801431 5.843023 5.188660 2.736649 2.800096 3.897353 2.560158 2.740660 7.368288 7.236783 6.178895 5.910865 2.203981 8.654031 8.425320 4.204066 9.674657 9.574949 3.459134 1.093640 3.915451 2.151858 3.437599 4.696558 6.252970 4.096428 4.053467 3.632982 2.149634 8.974489 8.583249 4.699666 4.678326 4.750224 10.683430 10.524369 4.380022 0.000000 9.413179 8.102170 7.456033 4.055016 2.575453 8.134990 4.632598 7.281401 6.794000 5.938578 6.560326 10.430756 10.089029 9.285103 8.633253 3.460406 11.783766 11.162103 4.917014 12.723651 12.444683 2.173035 3.917391 1.095387 3.427332 2.167089 2.672118 5.032600 6.967494 6.072273 6.705043 6.084499 12.180283 11.102646 4.622108 4.766002 6.013295 13.777357 13.321865 2.484896 5.010558 0.000000 8.043617 8.036919 4.630451 2.420970 4.026300 7.339499 4.636085 4.958383 5.923705 4.936369 5.058862 9.531556 9.528125 8.207534 8.199082 3.455581 10.778491 10.772361 5.936476 11.900585 11.897984 3.914372 2.165975 3.429430 1.093828 2.172475 2.767474 3.821921 5.821926 5.921254 6.010017 4.515147 10.969714 10.959409 6.178051 6.205778 6.742960 12.883836 12.879595 5.006980 2.470965 4.325937 0.000000 5.398220 6.025731 0.991552 7.255348 8.747401 4.986571 4.886481 1.937139 4.321670 3.733669 3.076615 6.454175 6.622256 5.443797 5.765256 5.057252 7.453534 7.747753 6.212774 8.469325 8.598596 6.445058 4.205943 7.017831 5.055925 6.443597 7.527880 8.556026 4.362483 5.146262 4.347402 3.244441 7.620670 8.120692 6.831018 6.869875 6.241684 9.330022 9.535678 7.227998 3.123182 8.111272 4.872092 0.000000 11.388688 11.802891 8.997900 2.131520 2.690268 11.004953 8.279092 9.093826 9.533843 9.021401 9.095929 13.183529 13.288794 11.762186 11.958532 6.894658 14.383934 14.579682 9.206533 15.595795 15.685039 6.430118 6.142602 5.128817 4.765503 4.095451 2.727207 1.103532 9.202236 9.273894 10.074103 8.788558 14.448320 14.789930 9.048286 9.309562 10.209161 16.549842 16.697340 7.256918 6.793908 5.097032 4.437878 9.130604 0.000000 11.448822 11.922812 8.412392 2.056055 3.781445 11.098164 8.401547 8.761827 9.649344 8.894121 8.968181 13.241941 13.364722 11.829791 12.057078 7.062871 14.423818 14.652412 9.516983 15.635496 15.739860 6.909590 6.031281 5.746569 4.661014 4.452468 3.320542 1.099667 9.340259 9.563234 9.959275 8.461023 14.475497 14.874324 9.557267 9.621040 10.455156 16.578071 16.750710 7.870014 6.451257 5.983140 3.982133 8.419338 1.816365 0.000000 12.127694 11.980213 9.028638 2.131532 2.694425 11.468173 8.282446 9.371150 10.000614 9.006438 9.339885 13.720614 13.678576 12.362579 12.284008 6.897230 14.982812 14.904436 9.202229 16.121298 16.085578 6.432723 6.142731 5.131519 4.764146 4.096949 2.728994 1.103552 9.840795 9.733104 10.008556 8.612785 15.145205 15.008868 9.209171 9.121281 10.222132 17.115294 17.056065 7.257277 6.790942 5.099204 4.433038 9.218996 1.794594 1.816341 0.000000 0.4787120 0.0631033 0.0601659 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= 291 291 291 291 292 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 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= 16175 LenP2D= 49573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.46D-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= 290 290 290 290 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1311.74116041080 -1311.76193803854 -0.020777627734 -1311.33131115257 0.430626885962 -1311.91366386572 -0.582352713148 -1311.10278686276 0.810877002964 -1312.11621560722 -1.013428744461 -1312.19178536270 -0.075569755477 -1312.20669621977 -0.014910857070 -1312.20892117040 -0.002224950630 -1312.20951332024 -0.000592149838 -1312.20963093906 -0.000117618825 -1312.20966183169 -0.000030892626 -1312.20967739015 -0.000015558464 -1312.20968110896 -0.000003718807 -1312.20963864776 0.000042461196 -1312.20964809334 -0.000009445580 -1312.20964611642 0.000001976923 -1312.20964848268 -0.000002366261 -1312.20964856988 -0.000000087196 -1312.20964857337 -0.000000003494 -1312.20964857346 -0.000000000093 -1312.20964857350 -0.000000000035 -1312.20964857357 -0.000000000072 -1312.20964857 23 1.307199639940e+03 -7.965137646614e+03 2.895347727052e+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. -3.22258079e+00 7.70104063e-01 -3.17723539e-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 8 7 7 7 6 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 0.011287995 0.003118221 0.078342528 0.033364368 -0.011699156 -0.066640461 0.017713630 0.046508969 0.009938718 -0.012940340 0.016115756 0.005359983 0.043076846 -0.053547918 -0.017760730 -0.004515811 -0.000592642 -0.000596036 -0.018042582 -0.006325929 -0.005479872 -0.018004665 -0.026419376 0.025980672 0.002399057 -0.008522625 0.007816727 0.004745122 0.016627652 -0.011039361 -0.000775837 -0.009237221 -0.011298184 0.017424209 -0.002835917 -0.008069251 0.013877256 -0.000734133 0.015241570 -0.006469326 -0.005856737 -0.080783614 -0.035103390 0.009596594 0.073141100 -0.008798879 0.000165092 -0.004033081 -0.013117680 0.002723324 0.008817988 -0.008850249 0.000302604 -0.013187386 -0.000082343 0.002406188 -0.003358361 -0.008011359 0.002626992 0.016006500 -0.001783845 -0.001228228 -0.017906289 -0.006163122 -0.001076439 -0.002256140 -0.008013566 0.003255256 0.000025887 0.008787864 -0.006328449 -0.000717257 0.006151524 0.007984854 0.006188869 0.005140294 -0.004221167 -0.000983627 -0.034918904 0.038051124 0.011363202 -0.001239607 0.003914707 0.001846445 -0.004366099 0.004993111 -0.010885307 -0.003717510 0.006521839 0.002291291 0.010628015 -0.002714777 0.006471606 -0.004108007 -0.007967377 0.002875548 0.000363687 0.000108921 0.002350061 0.001096519 -0.000368467 -0.002279716 0.001409574 -0.003170923 0.000815676 0.002171655 -0.002204887 -0.001813113 0.007145138 0.002280489 0.003000667 -0.002471271 0.000407373 -0.000124230 -0.002347997 0.000310311 -0.000905219 -0.002536872 -0.003482214 -0.003132180 -0.001006665 0.001297095 0.000596031 0.000992414 0.000174977 0.000334195 -0.000071937 -0.000998294 -0.000588229 0.001201895 -0.009274364 -0.020098553 0.005393263 -0.003253531 0.003674806 0.006050324 0.002661662 0.003310458 0.007037214 -0.000092338 -0.001854332 0.080783614 0.017420544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.23324931737 -1312.23327866288 -0.000029345517 -1312.23327711125 0.000001551636 -1312.23327896001 -0.000001848758 -1312.23327899899 -0.000000038980 -1312.23327901480 -0.000000015812 -1312.23327901560 -0.000000000799 -1312.23327901570 -0.000000000103 -1312.23327901572 -0.000000000021 -1312.23327902 9 1.306073491387e+03 -7.915201394507e+03 2.871022550313e+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:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272913 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H19N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23109999999974 0 1 AuxInfo=1/0/N:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5884.inp" -scrdir="/scratch/" chk=000272913-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 000272913 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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| 0.000275 0.000072 0.080118 0.025230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2425.8721079125 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 0 362.23109999999974 AuxInfo=1/0/N:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711226 0.000000 5.272607 5.225031 0.000000 10.004854 10.044013 7.050087 0.000000 10.713811 10.175489 8.329328 2.333140 0.000000 2.384773 2.379271 4.444295 9.390230 9.832489 0.000000 6.023858 3.770064 3.957754 6.447452 6.541354 4.140864 0.000000 3.882512 4.420391 1.470997 7.286962 8.353611 3.159867 3.621570 0.000000 2.959806 3.004051 3.710446 7.923504 8.383081 1.475603 3.070846 2.385901 0.000000 5.370882 3.295518 2.760635 7.084127 7.580891 3.505488 1.473807 2.539300 2.649479 0.000000 3.959071 3.371509 2.304453 7.280416 7.989722 2.510561 2.503951 1.314308 1.528217 1.532041 0.000000 2.491317 3.590502 6.122323 11.619194 12.124769 2.333863 6.406346 4.939476 3.760059 5.639898 4.654385 0.000000 3.586139 2.490342 6.112650 11.626421 11.979966 2.327858 5.862425 5.074561 3.766514 5.137440 4.512263 1.416195 0.000000 1.252176 3.571936 5.135686 10.249343 10.825226 1.436317 5.499841 3.796916 2.557006 4.796548 3.578780 1.497313 2.364632 0.000000 3.560797 1.259672 5.110764 10.262354 10.553438 1.419798 4.370292 4.079026 2.572812 3.733621 3.257345 2.364319 1.497051 2.364938 0.000000 6.682960 5.121356 4.248011 5.077608 5.167848 5.138004 1.400627 4.058616 3.833099 2.495155 3.232449 7.464579 7.080221 6.382900 5.603797 0.000000 3.201993 4.879380 7.242453 12.867678 13.429815 3.711775 7.805709 6.101017 5.094900 7.002409 5.970320 1.402408 2.458942 2.628849 3.704321 8.846815 0.000000 4.877465 3.193687 7.225894 12.880982 13.162818 3.704214 6.881440 6.322614 5.104673 6.165904 5.744160 2.459224 1.402572 3.704846 2.628721 8.178882 2.881037 0.000000 6.523610 3.393017 5.260621 7.497731 7.187972 4.400956 1.474055 4.800876 3.654699 2.539009 3.538922 6.493345 5.725154 5.817376 4.263662 2.494280 7.881669 6.559479 0.000000 4.590097 5.263174 8.203961 14.021744 14.505614 4.688804 8.600197 7.171505 6.147782 7.788846 6.947348 2.412738 2.797954 3.862050 4.273806 9.753665 1.419745 2.469832 8.508905 0.000000 5.266111 4.583004 8.197051 14.027836 14.384667 4.685930 8.202656 7.265579 6.151831 7.432843 6.853024 2.798276 2.412765 4.274356 3.861799 9.462470 2.470070 1.419639 7.937524 1.417939 0.000000 7.680723 5.995171 5.666925 4.854001 4.310918 6.154343 2.462622 5.425075 4.869505 3.813890 4.550620 8.465749 8.041311 7.398798 6.561762 1.433470 9.847271 9.094851 2.877236 10.731558 10.399615 0.000000 6.742465 5.950757 3.571705 4.186501 4.898687 5.562228 2.473648 3.649856 4.179342 2.898264 3.292584 7.844988 7.647839 6.640172 6.242763 1.434727 9.174071 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2.165975 3.429430 1.093827 2.172475 2.767473 3.821920 5.821927 5.921254 6.010018 4.515147 10.969714 10.959409 6.178052 6.205778 6.742961 12.883837 12.879595 5.006980 2.470965 4.325937 0.000000 5.398220 6.025732 0.991553 7.255348 8.747400 4.986571 4.886481 1.937139 4.321669 3.733669 3.076615 6.454176 6.622256 5.443797 5.765256 5.057253 7.453534 7.747754 6.212774 8.469325 8.598596 6.445057 4.205943 7.017831 5.055924 6.443597 7.527880 8.556026 4.362483 5.146262 4.347402 3.244441 7.620670 8.120692 6.831018 6.869875 6.241684 9.330023 9.535677 7.227997 3.123182 8.111272 4.872093 0.000000 11.388689 11.802892 8.997900 2.131520 2.690268 11.004953 8.279093 9.093826 9.533844 9.021401 9.095929 13.183530 13.288794 11.762187 11.958532 6.894657 14.383934 14.579683 9.206533 15.595795 15.685039 6.430118 6.142602 5.128818 4.765503 4.095451 2.727207 1.103532 9.202237 9.273893 10.074104 8.788558 14.448320 14.789930 9.048287 9.309563 10.209162 16.549842 16.697340 7.256918 6.793908 5.097032 4.437877 9.130604 0.000000 11.448822 11.922812 8.412392 2.056055 3.781444 11.098163 8.401547 8.761826 9.649344 8.894121 8.968181 13.241941 13.364722 11.829791 12.057077 7.062871 14.423817 14.652412 9.516982 15.635496 15.739860 6.909589 6.031281 5.746569 4.661014 4.452468 3.320541 1.099667 9.340259 9.563233 9.959275 8.461022 14.475497 14.874324 9.557267 9.621040 10.455156 16.578071 16.750710 7.870014 6.451257 5.983140 3.982132 8.419337 1.816365 0.000000 12.127694 11.980213 9.028637 2.131531 2.694425 11.468173 8.282446 9.371150 10.000614 9.006438 9.339884 13.720614 13.678575 12.362579 12.284008 6.897230 14.982812 14.904437 9.202229 16.121298 16.085577 6.432722 6.142731 5.131519 4.764146 4.096948 2.728994 1.103551 9.840795 9.733103 10.008556 8.612784 15.145205 15.008867 9.209171 9.121282 10.222133 17.115293 17.056065 7.257277 6.790941 5.099204 4.433037 9.218995 1.794593 1.816341 0.000000 C20H19N3O5 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 0 362.23109999999974 AuxInfo=1/0/N:19,28,20,21,17,18,24,25,22,23,10,9,26,11,16,12,13,14,15,27,8,7,6,1,2,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1,26.1/rA:47O1O1OOO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s8s9s10;;s12;s1s6s12;s2s6s13;s7;s12;s13;s7;s17;s18s20;s16;s16;s22;s23;s24s25;s4s5s26;s4;s9;s9;s10;s10;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4787121 0.0631033 0.0601659 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= 16175 LenP2D= 49573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.46D-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= 290 290 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1311.75892106710 -1311.76040367974 -0.001482612644 -1311.37156535285 0.388838326893 -1311.85459428582 -0.483028932967 -1311.60685143170 0.247742854116 -1312.16709600474 -0.560244573043 -1312.21515319508 -0.048057190340 -1312.22896864450 -0.013815449414 -1312.23199973146 -0.003031086958 -1312.23310317226 -0.001103440799 -1312.23334468485 -0.000241512591 -1312.23338016966 -0.000035484809 -1312.23338952126 -0.000009351608 -1312.23331476588 0.000074755385 -1312.23332285188 -0.000008086002 -1312.23331660527 0.000006246609 -1312.23332394455 -0.000007339282 -1312.23332421443 -0.000000269880 -1312.23332422153 -0.000000007094 -1312.23332422211 -0.000000000582 -1312.23332422215 -0.000000000042 -1312.23332422215 0.000000000000 -1312.23332422 22 1.306073324507e+03 -7.915201624851e+03 2.871022868210e+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= 630000000 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= 9.63D+02 2.08D+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= 3.75D+02 4.04D+00. 141 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.29D+00 9.99D-02. 141 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.03D-03 3.24D-03. 112 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.52D-07 2.22D-05. 18 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.07D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.93D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 697 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.809 -25.440 247.022 -20.140 1.124 162.724 687.116 -52.202 581.648 -62.051 22.525 319.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7623.100S 2018-03-14T00:54:23.000+01:00 -18.81552 -18.78709 -18.78562 -18.78402 -18.73652 -14.07281 -14.06741 -14.03361 -10.04330 -10.04052 -10.00662 -9.96413 -9.96299 -9.95377 -9.95334 -9.95096 -9.94896 -9.94874 -9.94846 -9.94715 -9.94684 -9.93603 -9.92779 -9.90333 -9.90205 -9.90186 -9.89868 -9.89646 -1.00178 -0.99451 -0.98434 -0.98415 -0.90608 -0.90202 -0.87794 -0.82756 -0.81363 -0.76865 -0.74701 -0.72081 -0.69765 -0.68511 -0.67804 -0.66460 -0.64494 -0.63228 -0.61082 -0.59793 -0.57524 -0.54845 -0.54221 -0.54018 -0.51576 -0.49706 -0.48912 -0.48561 -0.47426 -0.45851 -0.45343 -0.44813 -0.44365 -0.43974 -0.42412 -0.41908 -0.41727 -0.40575 -0.40529 -0.40000 -0.39839 -0.39456 -0.38725 -0.38461 -0.37745 -0.37267 -0.37077 -0.36779 -0.36501 -0.35797 -0.35365 -0.35010 -0.34756 -0.34684 -0.34486 -0.33940 -0.32651 -0.31749 -0.29729 -0.28314 -0.27142 -0.26717 -0.26298 -0.26018 -0.25674 -0.24107 -0.23973 -0.23802 -0.23559 -0.22170 -0.20880 -0.17273 -0.13574 -0.09003 -0.06903 -0.06058 -0.03336 -0.03088 -0.00240 0.00478 0.02738 0.05623 0.05873 0.07196 0.07249 0.08075 0.08694 0.09393 0.09594 0.10296 0.10353 0.10747 0.11269 0.11576 0.11755 0.11922 0.12491 0.13242 0.13853 0.14996 0.15775 0.15990 0.16618 0.16842 0.17197 0.17654 0.18018 0.18458 0.18587 0.18970 0.19344 0.19937 0.20690 0.20939 0.21357 0.22095 0.22780 0.23833 0.23949 0.24091 0.24650 0.24818 0.25184 0.25549 0.26447 0.27076 0.27599 0.28006 0.28472 0.29263 0.29319 0.30238 0.30461 0.31138 0.31359 0.31990 0.32084 0.32427 0.32904 0.33656 0.33741 0.33886 0.34197 0.34665 0.35134 0.35407 0.35663 0.36308 0.36704 0.37829 0.38132 0.39059 0.39228 0.39565 0.40545 0.41004 0.41271 0.41724 0.42232 0.42773 0.42879 0.43266 0.43832 0.44686 0.44826 0.45428 0.45905 0.46369 0.47449 0.48386 0.48735 0.49910 0.49968 0.51111 0.51783 0.52322 0.52752 0.54771 0.55105 0.56361 0.57643 0.58232 0.59029 0.59402 0.60481 0.62428 0.62647 0.63255 0.64347 0.65144 0.66075 0.66723 0.67172 0.68542 0.69485 0.70597 0.71691 0.72606 0.73103 0.74991 0.75419 0.75829 0.77588 0.78405 0.78817 0.79869 0.83834 0.84237 0.84710 0.84815 0.85975 0.87422 0.87899 0.88502 0.89945 0.90925 0.91818 0.93185 0.94446 0.95150 0.96047 0.97596 0.98318 0.98763 1.00411 1.01680 1.02435 1.02880 1.03863 1.05613 1.06993 1.07533 1.09270 1.10288 1.10510 1.12612 1.12999 1.13488 1.14823 1.15719 1.17863 1.18237 1.19299 1.22611 1.23325 1.24307 1.24947 1.28264 1.32128 1.35196 1.35850 1.41045 1.42170 1.43260 1.47814 1.51709 1.57480 1.63321 1.67036 1.68164 1.72657 1.75919 22.23091 22.28620 22.45481 22.46493 22.51127 22.52224 22.53374 22.54762 22.55516 22.56096 22.58400 22.60119 22.60556 22.62528 22.65366 22.65930 22.67805 22.75632 22.75769 22.79869 31.46748 31.48512 31.55183 41.43147 41.51776 41.52869 41.54334 41.57629 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 O N N N C 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 -0.181520 -0.230151 -0.442496 -0.296546 -0.271407 -0.223705 -0.151225 -0.048197 -0.453694 -0.590602 0.243514 0.181674 0.179804 0.092851 0.119439 0.424244 -0.348963 -0.351527 -0.687171 -0.208956 -0.208842 -0.363518 -0.339755 -0.374314 -0.363967 0.244651 0.161788 -0.501904 0.273096 0.261182 0.270925 0.299505 0.271963 0.270140 0.224935 0.235871 0.281032 0.241678 0.241313 0.242959 0.266307 0.263351 0.264539 0.379197 0.238422 0.225914 0.238167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.181520 -0.230151 -0.063299 -0.296546 -0.271407 -0.223705 -0.151225 -0.048197 0.080584 -0.020172 0.243514 0.181674 0.179804 0.092851 0.119439 0.424244 -0.077000 -0.081386 0.054667 0.032722 0.032471 -0.120559 -0.073448 -0.110963 -0.099428 0.244651 0.161788 0.200599 0.00000 -3.02490627e+00 9.47960125e-03 7.16386383e-01 4.21808715e+02 -2.54395084e+01 2.47022316e+02 -2.01404444e+01 1.12440638e+00 1.62724211e+02 -5.2701 -2.0329 -0.0006 -0.0005 0.0008 5.2747 9.0889 25.3874 28.1461 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 8.8628 25.3766 28.1232 38.0248 48.6618 60.4902 68.8185 81.3838 101.4861 109.5402 112.4633 127.1176 140.1022 140.9903 173.8739 182.5018 213.5117 223.6338 237.9384 245.9718 256.2446 267.1312 288.6520 307.8333 311.5797 330.7800 343.3020 369.8748 410.9047 420.6029 425.4566 446.8673 455.5145 462.3412 493.0613 511.1387 518.7387 524.0352 555.3715 586.3423 610.5828 631.3259 651.7356 658.9633 679.9153 681.9226 698.0848 720.8158 733.8198 756.7315 769.6648 785.1497 791.0118 797.8492 824.5195 826.6326 844.5608 881.3209 907.5620 923.6456 930.7973 947.5154 958.1283 975.7424 977.6567 984.7407 993.0939 999.2374 1007.7999 1015.2669 1065.4911 1065.7995 1076.0483 1113.1271 1113.3987 1120.3775 1135.1405 1145.6535 1168.3885 1171.6558 1198.1455 1200.5708 1207.1855 1217.9402 1254.9288 1271.0565 1283.4309 1291.6586 1306.4132 1319.2565 1323.9064 1357.9855 1369.8226 1373.3671 1384.7114 1417.2392 1423.4308 1441.1151 1447.5956 1450.2802 1453.4696 1454.0873 1456.4633 1465.6826 1477.9459 1481.9395 1506.5214 1525.7690 1557.6283 1605.3431 1615.3067 1615.9320 1617.5386 1625.6332 1629.4233 1679.1306 2950.5335 2998.3466 3018.3690 3022.6909 3033.5055 3080.2069 3097.1651 3097.7360 3115.0312 3139.3486 3141.9779 3147.0737 3153.4148 3155.0271 3166.3544 3171.7437 3176.2559 3176.3654 3569.3389 6.7074 6.1346 5.9235 6.0731 5.7483 5.7123 4.4366 3.0059 1.3461 6.1109 3.4236 5.1736 5.2052 4.0265 8.0532 3.6703 2.0248 2.3589 5.5383 6.6134 3.3140 4.5525 5.0630 4.2127 6.6175 3.5319 7.3700 2.5348 3.1210 2.9698 3.0719 2.9283 4.8499 2.2661 2.1736 3.5784 3.8517 7.1107 5.1246 8.3713 4.4056 6.9869 5.5372 4.8232 5.2418 5.0486 5.0894 3.4246 4.8394 4.6157 5.3347 5.3511 3.4932 1.9471 1.3219 4.0202 1.6907 5.9969 1.3916 6.0404 3.8138 5.6286 3.5571 1.4125 1.3557 1.3483 2.4727 3.0173 1.3496 2.0360 3.5419 2.9855 2.7311 1.3077 1.2633 1.9385 1.3900 1.4584 1.2353 1.9964 1.6421 1.8147 2.6477 1.7077 1.9439 2.8983 1.4745 1.3663 1.8507 1.4143 2.4564 1.5851 1.8195 1.8092 3.5536 6.1519 1.1896 2.0668 1.2688 1.0504 1.5673 2.3528 2.0289 1.0529 1.1443 1.0578 1.2006 2.2550 6.9919 6.3818 8.6191 8.2562 8.1844 9.4542 6.8248 11.9353 1.0385 1.0296 1.0997 1.0595 1.0582 1.1031 1.1041 1.1043 1.0964 1.1044 1.0866 1.0883 1.0878 1.0907 1.0957 1.0945 1.0963 1.1004 1.0676 0.0003 0.0023 0.0028 0.0052 0.0080 0.0123 0.0124 0.0117 0.0082 0.0432 0.0255 0.0493 0.0602 0.0472 0.1434 0.0720 0.0544 0.0695 0.1847 0.2357 0.1282 0.1914 0.2485 0.2352 0.3785 0.2277 0.5118 0.2043 0.3105 0.3095 0.3276 0.3445 0.5929 0.2854 0.3113 0.5508 0.6107 1.1505 0.9313 1.6957 0.9677 1.6407 1.3858 1.2340 1.4277 1.3832 1.4613 1.0484 1.5354 1.5573 1.8619 1.9436 1.2878 0.7303 0.5295 1.6185 0.7105 2.7444 0.6753 3.0362 1.9468 2.9773 1.9239 0.7924 0.7635 0.7703 1.4368 1.7751 0.8076 1.2365 2.3691 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