Gaussian 09 GINC-KIMIK2025 CBGUSER 000103906 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7036.inp" -scrdir="/scratch/" chk=000103906.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103906 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 15 16 16 17 17 18 18 18 20 20 20 21 21 21 16 20 17 21 7 11 30 8 12 31 11 12 19 9 22 23 10 24 25 16 26 27 17 28 29 14 15 14 15 18 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4214 1.4211 1.4215 1.4211 1.4261 1.4181 1.015 1.4435 1.386 1.0136 1.352 1.3519 1.1605 1.5242 1.0968 1.0965 1.5241 1.0965 1.097 1.5241 1.0978 1.0971 1.5242 1.0977 1.0967 1.3856 1.3856 1.3905 1.3905 1.495 1.4329 1.084 1.0963 1.0956 1.0962 1.0959 1.0953 1.0952 1.0955 1.0932 1.0942 1.0944 1.0934 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 7 7 11 8 8 12 11 3 3 3 9 9 22 4 4 4 10 10 24 7 7 7 16 16 26 8 8 8 17 17 28 3 3 5 4 4 5 14 14 15 11 11 13 12 12 13 1 1 1 9 9 33 2 2 2 10 10 35 13 13 13 37 37 38 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 30 30 12 31 31 12 9 22 23 22 23 23 10 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 5 14 14 5 15 15 15 18 18 13 19 19 13 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.5314 111.533 122.6309 117.0138 115.7029 123.7232 119.5064 116.7704 116.3588 110.9403 110.3673 110.2135 109.0733 108.6259 107.5353 110.9424 109.7846 110.245 108.9785 108.3131 108.5217 112.9216 110.0904 109.5665 109.0432 109.284 105.6757 112.9216 108.7 109.8378 109.0561 109.2044 106.9403 117.2567 118.6989 124.0444 118.6932 117.258 124.0487 119.7366 121.7243 118.5391 117.9075 121.6389 120.4536 117.904 123.3269 118.7691 108.772 109.6104 108.8861 109.8901 110.9008 108.7625 108.768 109.9335 109.5802 110.1367 109.5757 108.8354 110.5359 110.5371 112.0019 109.3839 107.1222 107.1278 108.3433 110.5343 110.5402 108.5932 108.5979 110.1669 108.3504 110.5086 110.5267 108.5939 108.6217 110.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 6 6 19 19 14 14 1 1 -1 -2 180.0009 estimate D2E/DX2|estimate D2E/DX2 179.9991 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 20 20 20 16 16 16 21 21 21 17 17 17 11 11 11 30 30 30 7 7 30 30 12 12 12 31 31 31 8 8 31 31 12 12 11 11 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 4 4 5 5 15 15 18 18 14 14 18 18 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 20 20 20 17 17 17 21 21 21 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 9 33 34 40 41 42 10 35 36 43 44 45 9 22 23 9 22 23 5 14 5 14 10 24 25 10 24 25 5 15 5 15 3 14 4 15 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 13 19 13 19 13 32 13 32 11 19 11 19 12 32 12 32 37 38 39 37 38 39 -178.8906 -58.7215 60.1448 -179.9446 61.1806 -61.0606 -178.8891 -58.2255 61.3453 -179.7337 61.4014 -60.8243 -179.5263 -58.5099 60.1214 25.7184 146.7348 -94.6339 0.0073 -179.9971 155.0668 -24.9377 -179.5306 59.9567 -59.5478 0.5234 -119.9893 120.5062 179.9901 0.0082 -0.0625 179.9556 -179.9892 0.0155 179.9968 -0.0226 60.0806 -62.0512 -177.8575 -61.6958 176.1723 60.366 -178.6289 59.2392 -56.5671 -179.917 -58.7609 57.9272 -58.9276 62.2284 178.9165 58.9555 -179.8884 -63.2003 -179.2586 60.7457 -59.5396 -56.5408 -176.5365 63.1782 58.521 -61.4747 178.24 60.7421 -59.7962 -179.4895 -60.2117 179.25 59.5567 -176.7473 62.7144 -56.9789 -180.0 -0.0022 -0.0047 179.9931 179.9994 -0.0154 0.0185 -179.9963 0.0 -179.9979 179.995 -0.0028 -0.0064 -179.9923 179.9984 0.0125 -60.6329 60.6193 179.9971 119.3622 -119.3856 -0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 229 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 11951 LenP2D= 36730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00133 0.00266 0.00334 0.00409 0.00442 0.00569 0.00727 0.00858 0.01194 0.01271 0.01388 0.01404 0.01529 0.01691 0.01808 0.02001 0.02196 0.02235 0.02275 0.02343 0.03222 0.03473 0.03708 0.03747 0.04507 0.04862 0.04926 0.05207 0.05404 0.05510 0.05543 0.05663 0.05839 0.05893 0.07187 0.07267 0.07382 0.08232 0.08427 0.09127 0.09711 0.10018 0.10086 0.10350 0.10568 0.10582 0.11167 0.11332 0.12094 0.12299 0.12693 0.13224 0.13619 0.13674 0.15307 0.15652 0.15816 0.15930 0.15987 0.15997 0.16005 0.16013 0.16033 0.16090 0.16145 0.16392 0.18837 0.21724 0.21840 0.21987 0.22298 0.22408 0.23416 0.23686 0.24105 0.24443 0.24800 0.24957 0.25111 0.25605 0.25753 0.27645 0.28553 0.29927 0.30137 0.31565 0.32376 0.33040 0.33829 0.33932 0.33975 0.34000 0.34016 0.34052 0.34075 0.34118 0.34147 0.34182 0.34205 0.34216 0.34261 0.34312 0.34324 0.34351 0.34366 0.34424 0.34482 0.34809 0.35685 0.37287 0.37733 0.38939 0.40414 0.40821 0.42275 0.42462 0.42826 0.43321 0.45318 0.45417 0.45605 0.47387 0.47518 0.49004 0.51253 0.53636 0.63619 1.17761 RFO step: Lambda=-4.19886474D-08. 1 2 3 0.00161593 0.00000140 0.00000000 0.00000096 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.77495 2.75804 2.77117 2.76084 2.78007 2.60920 1.93187 2.77241 2.60478 1.93106 2.57068 2.59076 2.27160 2.92514 2.08407 2.09214 2.91149 2.09135 2.10105 2.89397 2.09212 2.09239 2.89452 2.09146 2.09534 2.73994 2.70398 2.70065 2.65581 2.86193 2.69242 2.06364 2.10373 2.10146 2.10648 2.10264 2.08953 2.08969 2.08328 2.08187 2.10146 2.10072 2.08085 2.09991 2.09974 1.95785 1.96250 2.17320 2.06508 2.04478 2.18239 2.08861 2.01215 2.07181 1.98519 1.86520 1.89588 1.92513 1.90381 1.88590 1.92552 1.93276 1.92436 1.89792 1.90947 1.87281 1.97205 1.92749 1.89668 1.89962 1.89908 1.86574 1.95554 1.91296 1.91907 1.89919 1.89436 1.88107 2.06185 2.09162 2.12970 2.00818 2.13085 2.14415 2.07339 2.09592 2.11388 2.07007 2.08579 2.12733 2.07719 2.10849 2.09750 1.86811 1.92537 1.92207 1.93322 1.93396 1.88163 1.87601 1.92024 1.92189 1.93354 1.92540 1.88710 1.93806 1.93666 1.94182 1.86081 1.89268 1.89108 1.85796 1.94845 1.94729 1.90749 1.90810 1.89389 1.85601 1.94663 1.94650 1.90893 1.90792 1.89715 3.10940 3.16835 3.10344 -1.07512 0.99979 -3.13476 1.06812 -1.05438 3.13618 -1.04013 1.03821 -3.13949 1.06387 -1.06096 -1.85276 0.27600 2.30679 1.27148 -2.88295 -0.85216 0.00798 -3.12927 -3.11644 0.02950 3.08513 0.98305 -1.08701 -0.04576 -2.14784 2.06529 -3.14133 0.00518 -0.01002 3.13649 -3.12956 0.00759 3.13393 -0.01262 1.13192 -1.00038 -3.04171 -0.96331 -3.09561 1.14624 -3.03204 1.11885 -0.92249 3.12046 -1.05256 1.01221 -1.03986 1.07030 3.13507 1.00054 3.11071 -1.10771 3.12569 1.02605 -1.06144 -1.00967 -3.10930 1.08639 1.01750 -1.08213 3.11355 1.06342 -1.03505 -3.12403 -1.05469 3.13002 1.04104 -3.09728 1.08744 -1.00154 3.13747 -0.00275 0.00039 -3.13983 -3.13750 0.00015 0.00940 -3.13614 -0.00361 3.13657 3.14150 -0.00150 -0.00097 -3.13865 3.13706 -0.00062 -1.01787 1.04847 -3.12778 2.12733 -2.08952 0.01742 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00003 -0.00004 -0.00002 0.00005 0.00006 -0.00010 0.00004 0.00019 -0.00019 0.00003 -0.00008 0.00002 0.00012 0.00009 -0.00004 -0.00013 0.00002 -0.00007 -0.00001 0.00006 0.00001 -0.00012 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00008 -0.00007 -0.00002 0.00005 -0.00003 -0.00025 0.00001 -0.00001 0.00013 0.00004 0.00008 -0.00003 -0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00009 -0.00005 0.00002 0.00004 0.00014 0.00067 0.00067 0.00065 0.00015 0.00018 0.00018 -0.00012 -0.00011 -0.00013 0.00111 0.00117 0.00102 0.00043 0.00049 0.00035 -0.00006 -0.00011 0.00061 0.00056 0.00082 0.00064 0.00062 0.00374 0.00356 0.00354 0.00117 0.00125 -0.00164 -0.00156 -0.00003 0.00002 0.00023 0.00016 -0.00036 -0.00034 -0.00029 -0.00037 -0.00035 -0.00030 -0.00032 -0.00030 -0.00025 0.00017 0.00005 0.00008 0.00045 0.00033 0.00036 0.00044 0.00032 0.00035 0.00017 0.00023 0.00002 0.00027 0.00033 0.00012 0.00013 0.00019 -0.00002 0.00023 0.00024 0.00019 0.00025 0.00026 0.00021 0.00029 0.00029 0.00025 -0.00013 0.00000 -0.00018 -0.00005 -0.00026 -0.00028 -0.00018 -0.00020 0.00015 0.00002 0.00008 -0.00005 0.00002 0.00004 0.00009 0.00011 -0.00153 -0.00152 -0.00145 -0.00160 -0.00159 -0.00153 2.77506 2.75810 2.77123 2.76089 2.78015 2.60926 1.93188 2.77240 2.60479 1.93105 2.57062 2.59070 2.27155 2.92516 2.08402 2.09217 2.91150 2.09139 2.10102 2.89401 2.09214 2.09239 2.89455 2.09150 2.09530 2.73991 2.70399 2.70065 2.65583 2.86195 2.69243 2.06364 2.10366 2.10142 2.10647 2.10263 2.08954 2.08968 2.08328 2.08188 2.10145 2.10071 2.08086 2.09990 2.09973 1.95793 1.96247 2.17321 2.06494 2.04491 2.18236 2.08860 2.01215 2.07187 1.98522 1.86516 1.89586 1.92519 1.90387 1.88580 1.92556 1.93295 1.92417 1.89794 1.90938 1.87283 1.97217 1.92758 1.89664 1.89949 1.89910 1.86567 1.95553 1.91302 1.91907 1.89906 1.89444 1.88106 2.06188 2.09161 2.12969 2.00820 2.13085 2.14413 2.07340 2.09593 2.11386 2.07006 2.08587 2.12726 2.07717 2.10854 2.09747 1.86787 1.92539 1.92206 1.93335 1.93400 1.88170 1.87598 1.92022 1.92187 1.93359 1.92541 1.88711 1.93803 1.93667 1.94180 1.86083 1.89265 1.89114 1.85794 1.94846 1.94728 1.90749 1.90810 1.89391 1.85599 1.94661 1.94650 1.90894 1.90792 1.89717 3.10949 3.16830 3.10346 -1.07507 0.99993 -3.13409 1.06879 -1.05373 3.13634 -1.03994 1.03839 -3.13961 1.06376 -1.06109 -1.85166 0.27717 2.30781 1.27191 -2.88245 -0.85181 0.00792 -3.12938 -3.11583 0.03005 3.08595 0.98369 -1.08639 -0.04202 -2.14428 2.06883 -3.14015 0.00643 -0.01166 3.13493 -3.12959 0.00761 3.13417 -0.01246 1.13156 -1.00072 -3.04200 -0.96368 -3.09596 1.14595 -3.03236 1.11855 -0.92273 3.12063 -1.05251 1.01229 -1.03941 1.07063 3.13543 1.00098 3.11103 -1.10736 3.12586 1.02628 -1.06142 -1.00940 -3.10897 1.08651 1.01763 -1.08195 3.11354 1.06365 -1.03481 -3.12384 -1.05445 3.13028 1.04125 -3.09699 1.08774 -1.00129 3.13734 -0.00276 0.00021 -3.13988 -3.13776 -0.00013 0.00922 -3.13634 -0.00346 3.13660 3.14158 -0.00154 -0.00096 -3.13861 3.13715 -0.00051 -1.01940 1.04695 -3.12924 2.12573 -2.09111 0.01589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.007032 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.319190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 15 16 16 17 17 18 18 18 20 20 20 21 21 21 16 20 17 21 7 11 30 8 12 31 11 12 19 9 22 23 10 24 25 16 26 27 17 28 29 14 15 14 15 18 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4684 1.4595 1.4664 1.461 1.4711 1.3807 1.0223 1.4671 1.3784 1.0219 1.3603 1.371 1.2021 1.5479 1.1028 1.1071 1.5407 1.1067 1.1118 1.5314 1.1071 1.1072 1.5317 1.1068 1.1088 1.4499 1.4309 1.4291 1.4054 1.5145 1.4248 1.092 1.1132 1.112 1.1147 1.1127 1.1057 1.1058 1.1024 1.1017 1.112 1.1117 1.1011 1.1112 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 7 7 11 8 8 12 11 3 3 3 9 9 22 4 4 4 10 10 24 7 7 7 16 16 26 8 8 8 17 17 28 3 3 5 4 4 5 14 14 15 11 11 13 12 12 13 1 1 1 9 9 33 2 2 2 10 10 35 13 13 13 37 37 38 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 30 30 12 31 31 12 9 22 23 22 23 23 10 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 5 14 14 5 15 15 15 18 18 13 19 19 13 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 112.1768 112.4431 124.5154 118.3202 117.1573 125.0415 119.6683 115.2876 118.7059 113.7429 106.868 108.6257 110.302 109.0803 108.0539 110.3244 110.7392 110.2578 108.7426 109.4043 107.3042 112.9902 110.4368 108.6715 108.8404 108.8094 106.899 112.0444 109.6046 109.9544 108.8153 108.5389 107.7776 118.1356 119.8409 122.0231 115.06 122.0886 122.8508 118.7963 120.0871 121.1163 118.6062 119.5069 121.8869 119.0143 120.8074 120.1779 107.035 110.3157 110.1268 110.7651 110.8079 107.8094 107.4876 110.0214 110.1159 110.7836 110.3175 108.1226 111.0426 110.9625 111.2584 106.6167 108.4426 108.3512 106.453 111.6382 111.5717 109.2911 109.3259 108.5121 106.3414 111.5337 111.5261 109.3734 109.3159 108.6986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 6 19 14 1 -1 178.1555 -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 20 20 20 16 16 16 21 21 21 17 17 17 11 11 11 30 30 30 7 7 30 30 12 12 12 31 31 31 8 8 31 31 12 12 11 11 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 4 4 5 5 15 15 18 18 14 14 18 18 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 20 20 20 17 17 17 21 21 21 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 9 33 34 40 41 42 10 35 36 43 44 45 9 22 23 9 22 23 5 14 5 14 10 24 25 10 24 25 5 15 5 15 3 14 4 15 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 13 19 13 19 13 32 13 32 11 19 11 19 12 32 12 32 37 38 39 37 38 177.8138 -61.5997 57.2838 -179.6088 61.1989 -60.4115 179.69 -59.5948 59.4852 -179.8798 60.9554 -60.7888 -106.1555 15.8138 132.1691 72.8502 -165.1806 -48.8252 0.4573 -179.2938 -178.5589 1.6901 176.7648 56.3245 -62.2809 -2.622 -123.0624 118.3322 -179.9849 0.297 -0.5741 179.7078 -179.3107 0.4346 179.5611 -0.7232 64.8542 -57.3174 -174.2773 -55.1937 -177.3652 65.6749 -173.7232 64.1052 -52.8546 178.7891 -60.3074 57.9953 -59.5796 61.3238 179.6265 57.3268 178.2303 -63.467 179.0886 58.7885 -60.8163 -57.8496 -178.1497 62.2455 58.2984 -62.0017 178.3935 60.9293 -59.3041 -178.9937 -60.4295 179.3371 59.6474 -177.4608 62.3058 -57.3838 179.7636 -0.1578 0.0225 -179.8989 -179.7654 0.0086 0.5385 -179.6874 -0.207 179.7124 179.9948 -0.0858 -0.0558 -179.8313 179.7403 -0.0352 -58.3195 60.0728 -179.2087 121.8871 -119.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.18609999999984 AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.838588 0.000000 4.249794 8.809149 0.000000 8.626765 4.242743 4.720706 0.000000 6.379679 6.494775 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7.861974 8.137594 5.143659 6.480045 3.522757 7.712820 6.683707 8.326772 9.411408 1.773360 0.000000 8.835881 6.816516 5.883840 5.007082 4.886566 4.824595 7.171928 5.064522 8.025582 6.586731 4.648003 4.072303 2.172477 3.470668 2.646370 7.641082 7.129207 1.102425 4.030866 8.926897 7.666333 7.099589 7.848621 4.683074 4.767310 8.276832 9.019898 7.062118 7.138008 6.039371 5.958024 2.400600 7.633726 6.725848 6.950768 8.235788 1.791439 1.790475 0.000000 2.062672 11.354694 6.332948 7.625570 6.624850 8.519989 5.853414 8.662492 4.474555 9.069357 6.712816 7.380101 8.267374 7.571283 8.178540 3.353831 10.287364 9.374420 8.009237 1.101678 12.593568 6.072382 6.648819 9.605793 8.477681 4.563952 4.588669 9.463167 8.293042 6.676076 7.235887 8.912469 3.698109 3.668113 10.136169 10.702440 9.095674 10.143197 9.938635 0.000000 2.136288 9.633313 5.703568 6.053685 5.414451 8.247309 5.210494 7.024230 4.127710 7.318301 5.819098 6.020488 7.294544 6.781555 6.948442 2.727309 8.530377 8.513720 7.512729 1.112047 10.869390 5.124620 6.141473 8.014844 6.882232 4.619499 4.288441 7.717844 6.508367 6.288552 5.610901 7.607699 2.536139 3.067758 8.417290 8.912355 8.406476 9.334551 8.960007 1.805497 0.000000 2.135165 10.143007 5.292485 6.377520 5.379375 7.155394 5.189456 7.366745 4.098234 7.992383 5.411977 5.989646 6.652184 6.080471 6.609200 2.719936 9.174624 7.677920 6.568328 1.111654 11.363615 5.403727 6.144998 8.253323 7.078412 4.223925 4.616205 8.489410 7.335923 5.641564 6.187018 7.308716 3.113510 2.487342 8.952387 9.733382 7.364765 8.498046 8.208297 1.805566 1.804835 0.000000 12.460350 2.062094 10.477417 6.141877 8.241020 11.588025 10.904941 4.802921 11.837240 4.480011 9.237482 7.002969 8.081268 9.211546 6.874117 11.268185 3.354058 8.412446 10.476308 12.318680 1.101140 10.053889 11.547788 4.162169 5.025758 12.693271 12.320826 4.603118 5.416610 11.247185 6.651471 6.029485 10.482554 10.919254 3.683692 3.682715 9.292476 8.823971 7.636065 13.342728 11.642807 12.059749 0.000000 11.913507 2.135664 10.468610 5.950104 8.161726 11.605802 10.899903 4.489430 11.633949 4.121946 9.197072 6.872618 8.001793 9.172999 6.739338 10.850793 2.728309 8.337278 10.471283 11.571071 1.111225 10.077311 11.677607 4.175543 4.354494 12.476550 12.147197 4.638970 4.823289 11.253713 6.481729 5.838548 10.058276 10.454613 2.515800 3.096110 9.066726 8.947261 7.518247 12.543904 10.854652 11.254871 1.805308 0.000000 12.291797 2.135498 10.895418 6.304711 8.572980 12.434912 11.125027 4.961389 11.900621 4.117534 9.726638 7.412339 8.892432 9.917528 7.562201 11.219375 2.726847 9.428608 11.270250 12.042859 1.111134 10.192252 11.816723 4.688789 5.170116 12.833785 12.270961 4.264497 4.801426 11.755911 6.603397 6.812442 10.322557 10.989544 3.095307 2.514812 10.246494 9.966368 8.721931 13.005659 11.242677 11.885731 1.804590 1.805856 0.000000 0.3259531 0.1328784 0.1036669 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= 235 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12481 LenP2D= 38085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.784302892566 -953.869367465452 -0.085064572886 -954.051108455733 -0.181740990281 -953.239795235789 0.811313219943 -954.038008058275 -0.798212822486 -954.142572316302 -0.104564258027 -954.143168139398 -0.000595823096 -954.143376010735 -0.000207871337 -954.143412367024 -0.000036356288 -954.143417470797 -0.000005103774 -954.143334677016 0.000082793782 -954.143334831268 -0.000000154252 -954.143334785406 0.000000045862 -954.143334949654 -0.000000164247 -954.143334965617 -0.000000015963 -954.143334966066 -0.000000000449 -954.143334966103 -0.000000000037 -954.143334966102 0.000000000001 -954.143334966 18 9.508839635141e+02 -5.404876814624e+03 1.909503772933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57863879e+00 1.08944530e+00 9.23530893e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012087769 0.013190809 -0.024021800 -0.014593962 -0.009387217 -0.021810048 0.029137812 -0.027978204 0.007305532 -0.020381321 0.007403020 -0.002070320 -0.005644682 0.009697188 -0.000168694 -0.066276167 -0.054218137 -0.004217499 -0.003839370 0.020976827 -0.003894071 0.006146683 -0.000168738 -0.000443356 -0.005071100 -0.000361798 -0.001418203 0.000053765 0.002944714 -0.004247781 -0.041961704 0.047532536 -0.012271268 0.027604066 0.029196602 0.002676484 0.024636906 -0.017320336 0.004349941 -0.016755946 -0.035689677 0.000261516 0.000103892 -0.028224338 0.002701152 0.012361954 0.000356936 -0.004303916 -0.013493224 0.009930129 0.005389747 0.001650736 -0.005438527 0.000900957 0.065745801 0.056166489 0.004430155 -0.011944333 -0.001156318 0.003428884 0.010033525 -0.007180232 -0.005267207 0.005237909 0.002338701 0.004076974 0.006007002 0.007071099 -0.004917725 0.004814038 -0.005582653 -0.003101947 0.001199977 -0.006739000 0.007172070 -0.002884517 -0.004267299 -0.005360951 -0.000356631 0.005302352 0.000584034 0.001283221 0.003599134 -0.005726385 -0.001166794 0.004311473 0.006288717 -0.005314301 -0.005987146 0.001021716 -0.002481619 0.006625934 -0.000953255 0.003745101 0.001035128 0.000223778 0.005941085 0.003825976 0.010898218 0.005024415 -0.010415343 0.004003599 0.001567391 -0.004045140 0.012176314 0.006085703 0.009965999 0.003226986 -0.005435220 -0.005456210 0.002576926 -0.004622568 -0.006033338 -0.002933166 0.004974956 0.001111627 0.000551706 -0.005035492 0.001620579 -0.002816089 0.001183540 0.003004455 0.012181756 0.000065010 -0.010870150 0.005856489 0.000050941 -0.002985581 -0.004792771 0.004980254 -0.004877416 0.010139208 0.009711036 0.007175086 0.002313591 0.066276167 0.015253924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.169383624733 -954.169405724369 -0.000022099636 -954.169434578807 -0.000028854438 -954.169434268631 0.000000310176 -954.169434968110 -0.000000699478 -954.169435023726 -0.000000055616 -954.169435062221 -0.000000038496 -954.169435072987 -0.000000010765 -954.169435073062 -0.000000000075 -954.169435073095 -0.000000000034 -954.169435073 10 9.494223345072e+02 -5.434865754556e+03 1.925489265267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772685 -18.751839 -14.021599 -14.018486 -13.998924 -13.985781 -9.984854 -9.980082 -9.958368 -9.945431 -9.940709 -9.935207 -9.934821 -9.930966 -9.929364 -9.928595 -9.923776 -9.917282 -9.898074 -9.895367 -9.891822 -0.941822 -0.920308 -0.901603 -0.867079 -0.820496 -0.815597 -0.751270 -0.728758 -0.710145 -0.679204 -0.652011 -0.643985 -0.631037 -0.610254 -0.584996 -0.573109 -0.557163 -0.539028 -0.529984 -0.490897 -0.489631 -0.473125 -0.455014 -0.444898 -0.438982 -0.428273 -0.422967 -0.414753 -0.410839 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AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000103906 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9003.inp" -scrdir="/scratch/" chk=000103906-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 000103906 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000128 0.000035 0.073017 0.025786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.636877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.7847455014 258 600 258 79 79 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 45 45 45 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 0 268.18609999999984 AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.478547 0.000000 4.431700 8.799805 0.000000 6.429266 4.265831 4.669677 0.000000 5.027631 6.489974 2.351250 2.319565 0.000000 7.006319 10.315829 3.565570 6.784619 4.868354 0.000000 3.819421 9.109113 1.471149 4.959496 2.855850 4.954342 0.000000 7.676913 2.925811 6.059683 1.467096 3.717091 7.793583 6.423641 0.000000 2.412298 9.943149 2.528656 5.725287 3.795478 5.646122 1.547919 7.161208 0.000000 8.204388 2.417961 7.086502 2.469072 4.756368 9.189515 7.177760 1.540696 7.824205 0.000000 5.009639 7.609434 1.380728 3.572811 1.360345 3.553470 2.524407 4.867886 3.531955 6.039404 0.000000 6.025487 5.305236 3.603469 1.378389 1.370973 5.410598 4.226638 2.524783 5.099425 3.797537 2.349824 0.000000 6.926426 6.798100 3.738057 3.719881 2.857294 3.608711 4.999820 4.384712 5.897721 5.882116 2.475649 2.444033 0.000000 6.035175 7.789950 2.449687 4.164857 2.458566 2.626308 3.836515 5.183829 4.750914 6.563970 1.449915 2.787819 1.429123 0.000000 6.920913 5.459648 4.181301 2.458228 2.460742 4.929040 5.154802 2.980906 6.041461 4.487972 2.800606 1.430882 1.405394 2.439772 0.000000 1.468440 9.320672 3.112278 5.153517 3.585817 6.001336 2.567692 6.482978 1.531424 7.116649 3.604987 4.661403 5.640172 4.740873 5.605339 0.000000 9.580176 1.466441 8.503296 3.834757 6.154157 10.327698 8.678082 2.547812 9.317195 1.531712 7.377668 5.055781 6.850064 7.726941 5.450187 8.543943 0.000000 8.158398 7.428927 5.000104 5.000818 4.371718 3.725533 6.362000 5.368483 7.219537 6.906861 3.870756 3.846800 1.514470 2.550699 2.543343 6.958841 7.649824 0.000000 6.467628 9.146955 2.839010 5.586896 3.739254 1.202079 4.305608 6.594941 5.113579 7.987602 2.483370 4.211222 2.494701 1.424765 3.759319 5.321070 9.132242 2.942696 0.000000 1.459491 10.337496 5.403116 6.541953 5.541555 7.704672 4.991770 7.603877 3.743872 8.069117 5.682383 6.278548 7.224657 6.564447 7.094116 2.429894 9.317426 8.376353 7.100991 0.000000 11.824701 1.460977 10.202787 5.677341 7.897582 11.521821 10.555606 4.279702 11.374492 3.751747 8.977679 6.667173 7.959089 9.051837 6.666956 10.703507 2.433253 8.408811 10.373953 11.598439 0.000000 4.128125 8.222565 2.078965 4.173133 2.378147 5.621032 1.102840 5.633128 2.190190 6.249716 2.592423 3.679121 4.957288 4.027736 4.817556 2.790519 7.768209 6.417266 4.800439 5.144329 9.679633 0.000000 4.586347 9.811156 2.104842 5.794741 3.721922 5.208599 1.107112 7.248012 2.177650 7.962925 3.285503 5.067771 5.699260 4.469024 5.945454 3.507775 9.467016 6.991714 4.730243 5.877816 11.262649 1.788501 0.000000 8.509783 2.557120 6.364777 2.127687 4.104502 7.769923 6.858333 1.106696 7.769057 2.166625 5.114533 2.841518 4.288191 5.233352 2.940619 7.237575 2.777402 5.092929 6.594975 8.528918 3.871327 6.098555 7.589546 0.000000 7.696741 3.288733 6.389813 2.125582 4.119168 7.832644 6.867874 1.111830 7.455269 2.179021 5.146687 2.873073 4.357943 5.288438 3.007788 6.602470 2.771815 5.176711 6.655333 7.444336 4.425762 6.182988 7.779380 1.786876 0.000000 2.623321 10.838487 2.786711 6.582499 4.511132 5.306471 2.195106 8.006095 1.107102 8.775842 3.944959 5.803929 6.200381 4.939696 6.565853 2.160085 10.248043 7.385442 4.997233 3.985007 12.258249 3.107895 2.548791 8.571908 8.228319 0.000000 2.626625 10.387974 3.456663 6.284014 4.544723 6.666076 2.172430 7.713342 1.107248 8.194612 4.462662 5.839383 6.875583 5.758841 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9.463167 8.293042 6.676075 7.235887 8.912469 3.698109 3.668112 10.136168 10.702439 9.095674 10.143197 9.938634 0.000000 2.136287 9.633313 5.703568 6.053684 5.414451 8.247309 5.210494 7.024229 4.127710 7.318300 5.819098 6.020487 7.294544 6.781554 6.948441 2.727308 8.530376 8.513719 7.512729 1.112047 10.869390 5.124619 6.141473 8.014844 6.882232 4.619499 4.288440 7.717843 6.508367 6.288552 5.610901 7.607699 2.536138 3.067758 8.417289 8.912354 8.406476 9.334550 8.960006 1.805498 0.000000 2.135165 10.143008 5.292485 6.377521 5.379376 7.155394 5.189456 7.366745 4.098234 7.992383 5.411978 5.989647 6.652184 6.080471 6.609200 2.719936 9.174624 7.677921 6.568328 1.111654 11.363615 5.403726 6.144998 8.253324 7.078412 4.223925 4.616205 8.489410 7.335924 5.641564 6.187019 7.308717 3.113510 2.487342 8.952387 9.733382 7.364766 8.498046 8.208297 1.805565 1.804835 0.000000 12.460349 2.062093 10.477416 6.141877 8.241020 11.588025 10.904941 4.802921 11.837240 4.480011 9.237482 7.002968 8.081267 9.211546 6.874117 11.268185 3.354058 8.412446 10.476308 12.318680 1.101140 10.053889 11.547787 4.162169 5.025758 12.693270 12.320825 4.603119 5.416609 11.247185 6.651471 6.029484 10.482553 10.919254 3.683692 3.682715 9.292476 8.823972 7.636066 13.342727 11.642806 12.059749 0.000000 11.913506 2.135664 10.468609 5.950104 8.161726 11.605802 10.899903 4.489430 11.633949 4.121946 9.197071 6.872618 8.001793 9.172998 6.739338 10.850793 2.728309 8.337278 10.471282 11.571071 1.111225 10.077311 11.677606 4.175542 4.354494 12.476550 12.147197 4.638970 4.823289 11.253713 6.481728 5.838548 10.058275 10.454613 2.515800 3.096111 9.066726 8.947261 7.518247 12.543903 10.854651 11.254871 1.805307 0.000000 12.291796 2.135499 10.895417 6.304711 8.572980 12.434912 11.125027 4.961389 11.900622 4.117534 9.726638 7.412339 8.892431 9.917528 7.562201 11.219375 2.726848 9.428608 11.270249 12.042860 1.111133 10.192252 11.816722 4.688789 5.170116 12.833784 12.270961 4.264497 4.801426 11.755911 6.603397 6.812442 10.322557 10.989544 3.095307 2.514812 10.246494 9.966368 8.721931 13.005659 11.242676 11.885732 1.804589 1.805857 0.000000 C15H24N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:18,21,20,10,9,8,7,17,16,15,19,13,14,12,11,6,4,3,5,2,1/CRV:10.3,11.2,12.3,13.3,14.3,15.3,16.1,19.2/rA:45OONNN2N1CCCCC3C3C3C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s3s5;s4s5;;s11s13;s12s13;s1s9;s2s10;s13;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259531 0.1328785 0.1036669 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= 15225 NPrTT= 76758 LenC2= 12481 LenP2D= 38085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.834026433151 -953.898485275901 -0.064458842749 -954.053001355851 -0.154516079950 -953.384831009675 0.668170346175 -954.096228653109 -0.711397643433 -954.168345073056 -0.072116419947 -954.169071220976 -0.000726147920 -954.169346089309 -0.000274868333 -954.169400465661 -0.000054376352 -954.169414244316 -0.000013778656 -954.169405721841 0.000008522476 -954.169406053967 -0.000000332127 -954.169406026911 0.000000027057 -954.169406219966 -0.000000193056 -954.169406246488 -0.000000026522 -954.169406248057 -0.000000001569 -954.169406248260 -0.000000000203 -954.169406248273 -0.000000000013 -954.169406248 18 9.494224652029e+02 -5.434866154716e+03 1.925489537763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864247. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.53D+02 1.46D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.64D+02 4.08D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.36D+00 1.04D-01. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 9.37D-04 2.39D-03. 71 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.44D-07 6.44D-05. 6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.37D-11 3.34D-07. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.20D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.126 28.849 220.695 -15.734 18.356 146.967 482.918 101.409 389.779 -32.028 48.876 241.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3813.900S 2017-07-29T06:48:37.000+02:00 -18.77268 -18.75184 -14.02159 -14.01849 -13.99893 -13.98577 -9.98486 -9.98007 -9.95837 -9.94543 -9.94071 -9.93521 -9.93481 -9.93096 -9.92937 -9.92860 -9.92377 -9.91728 -9.89806 -9.89536 -9.89183 -0.94182 -0.92031 -0.90160 -0.86708 -0.82050 -0.81559 -0.75127 -0.72876 -0.71015 -0.67920 -0.65201 -0.64398 -0.63104 -0.61025 -0.58500 -0.57311 -0.55716 -0.53903 -0.52998 -0.49089 -0.48963 -0.47312 -0.45501 -0.44489 -0.43898 -0.42828 -0.42297 -0.41475 -0.41084 -0.40441 -0.39859 -0.39072 -0.38595 -0.37676 -0.37077 -0.36883 -0.36395 -0.35460 -0.34462 -0.34046 -0.33567 -0.33289 -0.32763 -0.32288 -0.31070 -0.30428 -0.29895 -0.29077 -0.28441 -0.28047 -0.27450 -0.25550 -0.24411 -0.21708 -0.21550 -0.19874 -0.19367 -0.17244 -0.05691 -0.02781 -0.00792 0.03789 0.04300 0.05528 0.06040 0.06827 0.07647 0.08934 0.09401 0.09869 0.10170 0.10705 0.11261 0.11450 0.12256 0.12909 0.13117 0.13767 0.14098 0.14189 0.14472 0.15003 0.15909 0.16175 0.16459 0.16708 0.16875 0.17216 0.17345 0.17727 0.18159 0.18602 0.18751 0.19124 0.19433 0.21612 0.21889 0.22440 0.22893 0.23383 0.23706 0.23928 0.24176 0.24649 0.24889 0.25268 0.25502 0.26311 0.26646 0.26948 0.28904 0.29491 0.29751 0.30537 0.30875 0.31409 0.31938 0.32248 0.32578 0.33133 0.33392 0.33908 0.34298 0.35216 0.35633 0.36417 0.37411 0.37898 0.38556 0.38866 0.39660 0.40240 0.40934 0.41660 0.43094 0.43669 0.44066 0.44788 0.45930 0.46405 0.47298 0.47842 0.48751 0.50016 0.51382 0.52531 0.55082 0.56114 0.56798 0.58369 0.59737 0.62753 0.63173 0.64156 0.65333 0.67882 0.68125 0.71639 0.72774 0.74369 0.75354 0.76600 0.78104 0.79892 0.81782 0.82032 0.83966 0.85378 0.85979 0.86944 0.87176 0.88672 0.89993 0.91096 0.92148 0.93243 0.94776 0.95618 0.96744 0.97725 0.98954 0.99934 1.01058 1.01213 1.03126 1.04871 1.05719 1.06495 1.06919 1.07828 1.08193 1.08833 1.10351 1.11369 1.11890 1.13730 1.14419 1.15466 1.17271 1.17955 1.19920 1.20906 1.22329 1.23327 1.25664 1.28269 1.29294 1.34569 1.35675 1.39437 1.40881 1.48658 1.56196 1.58541 1.69479 1.72848 22.31503 22.47531 22.49098 22.51943 22.53353 22.53538 22.57272 22.59064 22.61709 22.62413 22.64126 22.65419 22.65665 22.70477 22.78775 31.50387 31.52228 31.55380 31.59091 41.50533 41.54158 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.278282 -0.283191 -0.395143 -0.366812 -0.127255 -0.060363 -0.407296 -0.326928 -0.375023 -0.454767 0.083522 0.160297 0.428528 0.098978 -0.528596 -0.243607 -0.262768 -0.798736 -0.312320 -0.501232 -0.493455 0.244292 0.223719 0.256971 0.202087 0.213674 0.214160 0.231512 0.204255 0.328130 0.310310 0.246532 0.188475 0.203415 0.185761 0.204323 0.243806 0.245459 0.227009 0.231254 0.195796 0.201409 0.236418 0.202085 0.203597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.278282 -0.283191 -0.067013 -0.056501 -0.127255 -0.060363 0.060716 0.132130 0.052811 -0.018999 0.083522 0.160297 0.428528 0.098978 -0.282064 0.148282 0.127316 -0.082462 -0.312320 0.127226 0.148645 0.00000 -2.91379409e+00 -1.65008190e+00 4.55365605e-01 2.74125697e+02 2.88493874e+01 2.20695363e+02 -1.57342438e+01 1.83563372e+01 1.46967358e+02 -6.6398 -4.5987 -0.0008 -0.0006 0.0004 0.9190 9.6885 15.4466 24.2621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1629 15.1362 24.2493 30.0141 46.6126 59.9000 68.3459 79.1196 81.6708 88.1692 100.7551 116.1830 120.2008 138.0286 148.6435 193.8176 200.7881 210.4750 220.3233 226.5839 238.2842 251.9633 260.6083 278.5963 299.5163 333.1716 386.8321 411.4132 440.3970 473.9537 482.7380 499.1816 509.0625 514.6636 544.9486 554.4106 578.0024 613.5726 678.5186 700.7833 724.2289 756.1628 763.2663 797.3958 825.5472 853.8333 860.9142 892.7500 907.6207 931.5774 970.0438 988.1285 1011.2773 1036.0688 1044.9090 1063.4964 1068.3583 1092.4486 1096.9567 1097.6696 1108.7860 1113.6150 1121.4355 1131.5941 1138.2437 1156.1574 1161.3220 1182.5951 1194.4673 1201.7163 1233.8562 1238.8207 1252.9125 1277.5843 1286.5457 1305.7767 1326.4073 1331.1137 1353.8393 1366.9670 1374.2937 1381.3642 1387.2794 1398.7236 1410.3355 1429.8736 1437.5638 1439.3014 1456.2206 1456.6677 1458.2440 1458.8374 1461.9649 1462.9717 1468.5222 1470.3833 1474.7762 1487.0947 1488.0466 1502.1906 1521.3022 1526.4450 1570.3430 1601.7491 2133.4167 2911.8451 2916.2481 2926.8643 2928.2948 2940.7215 2963.0377 2974.7368 2984.3563 2988.3693 2988.5972 2990.1835 3000.1351 3000.5774 3017.0695 3053.2879 3053.9971 3063.6836 3082.1744 3097.4584 3098.7897 3105.8008 3172.5745 3536.2971 3546.5755 4.4789 3.5561 4.2523 4.2440 3.2773 2.3498 3.1357 1.1660 2.2429 3.5431 4.0480 5.4399 2.4830 2.7798 3.0698 3.5091 1.9170 2.9669 1.3044 1.9724 2.9854 3.1245 4.7858 2.7784 3.2609 3.1608 3.8367 3.3505 4.8924 3.3044 1.3027 2.3375 3.7686 4.2843 3.4145 1.4712 5.0797 4.6954 4.5417 4.2733 5.5178 4.6453 1.6286 1.2943 1.5797 2.2123 2.0915 3.7483 1.6624 2.5632 2.9631 2.2404 2.9165 2.0461 1.5507 5.9618 3.2501 2.2527 1.9624 2.4449 1.8108 1.4355 1.6606 2.8128 2.3545 1.4472 1.5698 1.6866 1.4513 1.6022 1.3094 1.6008 1.2711 1.1501 1.1573 1.4358 1.5558 1.7629 1.6172 1.6017 1.4287 1.8945 1.4412 1.2714 2.0015 2.7656 1.1793 1.1518 1.0862 1.0515 1.0512 1.1055 1.0938 1.0446 1.0613 1.0665 1.2431 1.0814 1.0760 1.1003 2.7199 2.5676 5.2135 5.6027 12.5869 1.0544 1.0404 1.0495 1.0363 1.0660 1.0993 1.1047 1.0373 1.0613 1.0660 1.1022 1.0644 1.1025 1.0929 1.1032 1.1028 1.0970 1.0980 1.0996 1.0968 1.0973 1.0918 1.0771 1.0764 0.0002 0.0005 0.0015 0.0023 0.0042 0.0050 0.0086 0.0043 0.0088 0.0162 0.0242 0.0433 0.0211 0.0312 0.0400 0.0777 0.0455 0.0774 0.0373 0.0597 0.0999 0.1169 0.1915 0.1271 0.1724 0.2067 0.3383 0.3341 0.5591 0.4373 0.1789 0.3432 0.5754 0.6686 0.5974 0.2664 0.9999 1.0415 1.2319 1.2365 1.7052 1.5649 0.5590 0.4849 0.6343 0.9503 0.9133 1.7601 0.8068 1.3106 1.6428 1.2889 1.7573 1.2941 0.9976 3.9728 2.1856 1.5840 1.3913 1.7356 1.3117 1.0489 1.2304 2.1221 1.7973 1.1397 1.2474 1.3897 1.2200 1.3632 1.1745 1.4474 1.1756 1.1060 1.1286 1.4424 1.6127 1.8404 1.7464 1.7633 1.5898 2.1299 1.6342 1.4656 2.3456 3.3314 1.4359 1.4058 1.3571 1.3146 1.3170 1.3862 1.3774 1.3173 1.3485 1.3586 1.5930 1.4091 1.4038 1.4629 3.7088 3.5248 7.5748 8.4690 33.7535 5.2675 5.2131 5.2971 5.2355 5.4316 5.6864 5.7596 5.4431 5.5841 5.6099 5.8066 5.6447 5.8485 5.8613 6.0593 6.0602 6.0667 6.1457 6.2158 6.2050 6.2360 6.4744 7.9362 7.9769 0.1157 0.6326 0.2708 0.4255 0.3472 4.7661 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