Gaussian 09 GINC-KIMIK2079 CBGUSER 000250348 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18943.inp" -scrdir="/scratch/" chk=000250348.chk nprocshared=4 mem=3GB #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 000250348 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 11 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 10 12 8 11 17 10 12 15 6 7 10 25 8 9 12 26 27 13 11 14 16 28 29 30 18 31 20 21 19 32 33 34 35 19 36 37 22 38 23 39 24 40 24 41 42 1.2012 1.2044 1.4091 1.4104 1.4667 1.4462 1.441 1.4467 1.482 1.5411 1.541 1.1217 1.397 1.4429 1.5145 1.112 1.106 1.4786 1.4362 1.408 1.4086 1.1003 1.1019 1.1017 1.3844 1.0874 1.4066 1.4064 1.3839 1.0845 1.1046 1.106 1.1044 1.4186 1.0888 1.0891 1.3959 1.0923 1.396 1.0925 1.3983 1.0897 1.3982 1.0897 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 10 12 6 6 6 7 7 10 5 5 8 5 5 5 12 12 26 3 3 6 6 6 11 1 1 4 3 3 9 2 2 4 8 8 8 28 28 29 9 9 18 4 4 20 11 11 19 3 3 3 33 33 34 14 14 19 16 16 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 17 17 12 15 15 7 10 25 10 25 25 8 9 9 12 26 27 26 27 27 6 13 13 11 14 14 4 5 5 9 16 16 4 7 7 28 29 30 29 30 30 18 31 31 20 21 21 19 32 32 33 34 35 34 35 35 19 36 36 18 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 108.861 125.5432 125.5051 111.6659 124.2809 124.0513 113.5871 110.6411 109.8396 105.2377 109.953 107.3232 125.6534 126.6429 107.7031 106.9441 111.7794 112.3622 110.1518 110.5861 105.068 108.8997 121.7628 129.3374 107.2251 133.9205 118.8521 124.3208 127.7223 107.9017 107.2982 130.7093 121.9921 124.674 127.1524 108.1735 112.0487 111.4338 111.754 107.1044 107.7583 106.4407 118.9316 120.1465 120.9182 119.8361 119.8239 120.34 117.3576 121.0339 121.608 110.7508 110.9479 110.9145 107.9531 107.7052 108.447 121.4367 119.9761 118.5865 121.4266 119.936 118.6368 119.3697 120.8653 119.7573 119.3628 120.8418 119.7876 120.6295 119.3972 119.9734 120.6383 119.3902 119.9715 119.659 120.1681 120.1729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 11 11 17 17 8 8 17 17 8 8 8 11 11 11 12 12 15 15 10 10 15 15 10 10 12 12 7 7 10 10 25 25 6 6 6 10 10 10 25 25 25 6 6 7 7 25 25 5 5 9 9 5 5 8 8 5 5 26 26 27 27 3 3 3 6 6 6 6 6 14 14 6 6 11 11 3 3 9 9 9 9 31 31 4 4 21 21 4 4 20 20 11 11 32 32 14 14 36 36 15 15 38 38 15 15 39 39 20 20 40 40 21 21 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 11 11 11 11 17 17 17 17 17 17 10 10 10 10 12 12 12 12 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 13 6 13 9 16 9 16 33 34 35 33 34 35 1 5 1 5 2 7 2 7 20 21 20 21 8 9 8 9 8 9 12 26 27 12 26 27 12 26 27 1 4 1 4 1 4 3 13 3 13 11 14 11 14 2 4 2 4 2 4 28 29 30 28 29 30 3 16 3 16 18 31 18 31 19 32 19 32 19 36 19 36 22 38 22 38 23 39 23 39 18 37 18 37 16 37 16 37 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -1.1597 178.9506 -177.8451 2.2652 0.7419 -179.4985 177.4289 -2.8116 -166.0335 74.0992 -46.4991 17.8203 -102.047 137.3547 176.0776 -1.4008 -4.4063 178.1153 179.6855 -0.3932 0.168 -179.9106 -155.5546 24.4308 23.9027 -156.1119 126.832 -53.4756 -115.0735 64.6189 3.2322 -177.0754 118.4169 -2.2173 -120.0629 -2.7544 -123.3887 118.7657 -118.0452 121.3206 3.475 62.1114 -120.5215 -174.8104 2.5566 -57.7163 119.6507 -179.1582 0.7206 1.1009 -179.0204 179.6276 -0.961 -0.6348 178.7767 -178.0673 2.0138 -56.4012 123.68 59.2977 -120.6212 63.4618 -176.5451 -57.597 -116.4033 3.5898 122.5379 -0.0663 -179.8514 -179.5823 0.6326 -179.9649 -0.6557 -0.6067 178.7024 -179.9452 0.3324 -0.2159 -179.9383 0.1981 179.8867 -179.1056 0.583 -179.9098 -0.9167 0.1048 179.098 -179.8413 -0.8624 0.144 179.1229 -0.2136 -179.9332 179.5071 -0.2125 0.2287 179.9519 -179.4641 0.2591 -0.2396 179.7706 -179.244 0.7662 -0.2624 179.7293 -179.2523 0.7394 0.1238 -179.8611 -179.8865 0.1286 0.1306 -179.8845 -179.8611 0.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14121 LenP2D= 44705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.48D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00099 0.00332 0.00665 0.00726 0.00900 0.01072 0.01137 0.01435 0.01581 0.01731 0.01765 0.01769 0.01825 0.01990 0.02020 0.02048 0.02062 0.02070 0.02085 0.02100 0.02113 0.02117 0.02125 0.02130 0.02130 0.02152 0.02162 0.02197 0.02515 0.03275 0.03966 0.04581 0.05082 0.05567 0.06683 0.07218 0.07345 0.07437 0.07842 0.08723 0.09898 0.14444 0.15635 0.15828 0.15982 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16017 0.16046 0.16054 0.16057 0.16189 0.18139 0.21194 0.21879 0.22011 0.22014 0.22651 0.23633 0.24482 0.24685 0.24960 0.25003 0.25010 0.25045 0.25250 0.25321 0.26547 0.27968 0.28656 0.30049 0.30663 0.31224 0.31678 0.32382 0.33009 0.33123 0.33318 0.33487 0.33522 0.33682 0.34175 0.34537 0.34745 0.34753 0.34849 0.34877 0.34926 0.34960 0.35040 0.35117 0.35209 0.35466 0.36189 0.36381 0.37203 0.38641 0.38933 0.40307 0.41561 0.41650 0.41859 0.42361 0.43450 0.44281 0.44679 0.45154 0.45995 0.46039 0.46882 0.47081 0.48693 0.52687 0.86118 1.03432 RFO step: Lambda=-3.02893315D-08. 1 2 0.00090201 0.00000081 0.00000082 0.00000031 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 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 D111 D112 D113 D114 D115 2.36091 2.36620 2.67003 2.64908 2.76525 2.70844 2.70590 2.73053 2.85045 2.93328 2.92601 2.09124 2.64871 2.74540 2.88231 2.08545 2.08419 2.83913 2.71677 2.68396 2.66755 2.09244 2.08214 2.09179 2.66253 2.07147 2.67746 2.67713 2.66576 2.06991 2.09007 2.09044 2.07908 2.69297 2.07024 2.07051 2.66597 2.06386 2.66691 2.06359 2.67121 2.06993 2.67119 2.06999 2.07005 1.90161 2.21774 2.16369 1.95404 2.16628 2.16284 2.01667 1.96655 1.89708 1.82288 1.91394 1.83775 2.21152 2.19777 1.87390 1.85923 1.95262 1.97950 1.90117 1.90307 1.86708 1.90117 2.11489 2.26711 1.86682 2.34287 2.07343 2.18442 2.20332 1.89529 1.88125 2.26388 2.13804 2.18437 2.20833 1.89048 1.95896 1.92634 1.95409 1.87387 1.87914 1.86714 2.07777 2.11433 2.09099 2.08828 2.09542 2.09948 2.05043 2.12517 2.10757 1.93511 1.93573 1.91963 1.89369 1.88896 1.88942 2.11406 2.08828 2.08083 2.11260 2.08626 2.08431 2.08711 2.09807 2.09786 2.08594 2.09714 2.09995 2.10339 2.08290 2.09689 2.10424 2.08220 2.09674 2.08618 2.09865 2.09836 -0.00508 3.13104 -3.12838 0.00774 -0.00031 -3.13470 3.12368 -0.01071 -2.13256 2.04554 -0.04400 1.02989 -1.07519 3.11846 3.12917 0.00520 -0.00593 -3.12990 -3.10501 0.04004 0.03011 -3.10803 -2.49027 0.64951 0.65858 -2.48483 2.13803 -1.00314 -2.05157 1.09045 -0.02162 3.12040 2.23865 0.16290 -1.95096 0.06824 -2.00752 2.16181 -1.89375 2.31368 0.19982 0.91074 -2.24872 3.11288 -0.04658 -1.15432 1.96940 -3.13291 0.01479 0.00832 -3.12717 3.13284 -0.02203 -0.00839 3.11992 3.07710 -0.06801 -1.09703 2.04105 0.93478 -2.21033 1.04951 3.13905 -1.06629 -2.09884 -0.00930 2.06855 0.00534 3.14037 -3.12539 0.00963 -3.13653 -0.01077 -0.00943 3.11632 3.13099 -0.00528 -0.00247 -3.13875 0.00257 3.13771 -3.12340 0.01174 -3.14011 -0.01651 0.00330 3.12691 -3.13658 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0.00000 -0.00010 0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00053 -0.00020 0.00045 0.00078 0.00048 0.00034 -0.00046 -0.00059 0.00149 0.00141 0.00145 0.00260 0.00252 0.00256 -0.00015 -0.00019 0.00003 -0.00001 -0.00001 0.00000 -0.00019 -0.00018 0.00003 -0.00008 0.00023 0.00013 0.00059 0.00045 0.00058 0.00044 0.00054 0.00040 -0.00034 -0.00044 -0.00041 -0.00029 -0.00039 -0.00036 -0.00030 -0.00040 -0.00038 0.00023 0.00028 0.00025 0.00029 0.00027 0.00031 0.00024 -0.00013 0.00036 -0.00001 0.00005 0.00003 -0.00007 -0.00009 0.00019 0.00019 0.00030 0.00030 0.00029 0.00028 -0.00231 -0.00240 -0.00238 -0.00191 -0.00199 -0.00198 -0.00025 -0.00013 -0.00023 -0.00011 0.00008 0.00012 0.00006 0.00009 0.00025 0.00013 0.00009 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00003 0.00004 0.00008 0.00004 0.00007 -0.00007 -0.00004 -0.00003 -0.00006 0.00009 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00001 2.36090 2.36618 2.67002 2.64906 2.76525 2.70843 2.70593 2.73056 2.85048 2.93327 2.92604 2.09122 2.64872 2.74543 2.88232 2.08545 2.08420 2.83911 2.71677 2.68397 2.66756 2.09242 2.08216 2.09182 2.66255 2.07147 2.67748 2.67713 2.66576 2.06992 2.09011 2.09044 2.07905 2.69299 2.07024 2.07052 2.66598 2.06385 2.66691 2.06359 2.67122 2.06993 2.67119 2.06999 2.07006 1.90160 2.21791 2.16351 1.95404 2.16623 2.16290 2.01671 1.96649 1.89707 1.82288 1.91395 1.83775 2.21148 2.19781 1.87390 1.85925 1.95268 1.97943 1.90122 1.90303 1.86706 1.90117 2.11494 2.26706 1.86679 2.34293 2.07339 2.18441 2.20333 1.89530 1.88128 2.26380 2.13808 2.18439 2.20832 1.89047 1.95891 1.92631 1.95419 1.87384 1.87917 1.86712 2.07776 2.11434 2.09098 2.08833 2.09537 2.09948 2.05041 2.12513 2.10763 1.93519 1.93572 1.91953 1.89371 1.88894 1.88945 2.11409 2.08826 2.08082 2.11258 2.08628 2.08431 2.08711 2.09808 2.09786 2.08594 2.09712 2.09996 2.10339 2.08291 2.09688 2.10424 2.08221 2.09674 2.08618 2.09865 2.09836 -0.00561 3.13084 -3.12793 0.00851 0.00016 -3.13437 3.12322 -0.01131 -2.13107 2.04696 -0.04255 1.03249 -1.07267 3.12101 3.12902 0.00502 -0.00590 -3.12990 -3.10502 0.04003 0.02992 -3.10822 -2.49023 0.64943 0.65882 -2.48470 2.13862 -1.00269 -2.05099 1.09089 -0.02107 3.12080 2.23832 0.16246 -1.95137 0.06795 -2.00791 2.16144 -1.89405 2.31327 0.19944 0.91098 -2.24845 3.11313 -0.04629 -1.15405 1.96971 -3.13267 0.01466 0.00868 -3.12717 3.13289 -0.02201 -0.00846 3.11982 3.07729 -0.06782 -1.09673 2.04135 0.93506 -2.21005 1.04720 3.13665 -1.06867 -2.10074 -0.01129 2.06658 0.00509 3.14024 -3.12562 0.00953 -3.13644 -0.01065 -0.00938 3.11641 3.13124 -0.00515 -0.00238 -3.13877 0.00257 3.13771 -3.12343 0.01171 -3.14017 -0.01654 0.00335 3.12699 -3.13654 -0.01373 0.00312 3.12592 -0.00476 -3.14010 3.13169 -0.00365 0.00474 3.14009 -3.13042 0.00492 -0.00660 3.13703 -3.13024 0.01339 -0.00643 3.13639 -3.12920 0.01362 0.00334 -3.13796 -3.14031 0.00158 0.00323 -3.13866 -3.13960 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005702 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.724175e-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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 11 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 10 12 8 11 17 10 12 15 6 7 10 25 8 9 12 26 27 13 11 14 16 28 29 30 18 31 20 21 19 32 33 34 35 19 36 37 22 38 23 39 24 40 24 41 42 1.2493 1.2521 1.4129 1.4018 1.4633 1.4332 1.4319 1.4449 1.5084 1.5522 1.5484 1.1066 1.4016 1.4528 1.5253 1.1036 1.1029 1.5024 1.4377 1.4203 1.4116 1.1073 1.1018 1.1069 1.409 1.0962 1.4169 1.4167 1.4107 1.0954 1.106 1.1062 1.1002 1.4251 1.0955 1.0957 1.4108 1.0921 1.4113 1.092 1.4135 1.0954 1.4135 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 10 10 12 6 6 6 7 7 10 5 5 8 5 5 5 12 12 26 3 3 6 6 6 11 1 1 4 3 3 9 2 2 4 8 8 8 28 28 29 9 9 18 4 4 20 11 11 19 3 3 3 33 33 34 14 14 19 16 16 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 17 17 12 15 15 7 10 25 10 25 25 8 9 9 12 26 27 26 27 27 6 13 13 11 14 14 4 5 5 9 16 16 4 7 7 28 29 30 29 30 30 18 31 31 20 21 21 19 32 32 33 34 35 34 35 35 19 36 36 18 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 108.954 127.067 123.9703 111.9583 124.119 123.9216 115.5464 112.675 108.6946 104.4434 109.6605 105.2954 126.7106 125.9231 107.3663 106.5262 111.8768 113.417 108.929 109.0376 106.9758 108.929 121.1745 129.8956 106.9609 134.2365 118.7987 125.1582 126.2409 108.5924 107.7875 129.7108 122.5005 125.1553 126.5279 108.3164 112.2401 110.3709 111.961 107.3647 107.667 106.9792 119.0472 121.1419 119.8047 119.6498 120.0587 120.2914 117.481 121.7632 120.7551 110.8738 110.909 109.9865 108.5004 108.2292 108.256 121.1269 119.6495 119.2226 121.0429 119.5341 119.4221 119.5827 120.2106 120.1987 119.5154 120.1574 120.3183 120.5155 119.3413 120.1431 120.5643 119.3013 120.1344 119.5291 120.2437 120.2272 -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 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 D111 D112 D113 D114 11 11 17 17 8 8 17 17 8 8 8 11 11 11 12 12 15 15 10 10 15 15 10 10 12 12 7 7 10 10 25 25 6 6 6 10 10 10 25 25 25 6 6 7 7 25 25 5 5 9 9 5 5 8 8 5 5 26 26 27 27 3 3 3 6 6 6 6 6 14 14 6 6 11 11 3 3 9 9 9 9 31 31 4 4 21 21 4 4 20 20 11 11 32 32 14 14 36 36 15 15 38 38 15 15 39 39 20 20 40 40 21 21 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 11 11 11 11 17 17 17 17 17 17 10 10 10 10 12 12 12 12 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 13 6 13 9 16 9 16 33 34 35 33 34 35 1 5 1 5 2 7 2 7 20 21 20 21 8 9 8 9 8 9 12 26 27 12 26 27 12 26 27 1 4 1 4 1 4 3 13 3 13 11 14 11 14 2 4 2 4 2 4 28 29 30 28 29 30 3 16 3 16 18 31 18 31 19 32 19 32 19 36 19 36 22 38 22 38 23 39 23 39 18 37 18 37 16 37 16 37 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -0.2911 179.3951 -179.2429 0.4433 -0.0179 -179.6053 178.9736 -0.6138 -122.1869 117.2008 -2.5209 59.0085 -61.6038 178.6745 179.288 0.2982 -0.34 -179.3299 -177.904 2.2939 1.7249 -178.0772 -142.6817 37.2141 37.734 -142.3702 122.5002 -57.4754 -117.546 62.4784 -1.2385 178.786 128.2653 9.3333 -111.7819 3.9096 -115.0224 123.8624 -108.504 132.564 11.4488 52.1817 -128.8422 178.355 -2.6689 -66.1378 112.8382 -179.5027 0.8473 0.4765 -179.1735 179.4986 -1.2624 -0.4809 178.7581 176.3047 -3.8966 -62.8553 116.9434 53.5588 -126.6425 60.1324 179.8541 -61.0937 -120.2545 -0.5329 118.5194 0.3061 179.9297 -179.0717 0.5519 -179.7097 -0.6171 -0.5404 178.5522 179.3928 -0.3027 -0.1414 -179.8369 0.1471 179.7774 -178.9578 0.6724 -179.9151 -0.9457 0.1894 179.1587 -179.7125 -0.7907 0.1826 179.1044 -0.271 -179.9107 179.4278 -0.2119 0.2729 179.913 -179.3589 0.2812 -0.3788 179.7386 -179.3483 0.7692 -0.3706 179.7016 -179.2906 0.7815 0.1938 -179.7911 -179.9246 0.0905 0.1842 -179.8309 -179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628878 0.000000 4.808319 6.774249 0.000000 2.343788 2.345574 5.668150 0.000000 2.466331 3.628358 3.717683 2.415817 0.000000 3.069901 4.624468 2.283087 3.470662 1.481975 0.000000 3.621533 2.438739 4.677856 2.393988 1.541098 2.529620 0.000000 3.858960 5.956792 1.409125 4.754359 2.561507 1.396992 3.700062 0.000000 3.769853 4.794094 2.292719 3.864236 2.613575 1.442927 3.185785 2.293370 0.000000 1.201233 3.539217 4.593328 1.446178 1.541002 2.486166 2.449081 3.580249 3.212456 0.000000 4.776798 6.202575 1.410412 5.253967 3.759710 2.317769 4.461706 2.293442 1.436201 4.439548 0.000000 3.532693 1.204432 5.749413 1.440954 2.455388 3.528324 1.514451 4.852573 3.878603 2.388825 5.296574 0.000000 4.334895 6.760682 2.523024 5.497991 3.198706 2.599376 4.397669 1.478645 3.745773 4.216706 3.702030 5.629533 0.000000 4.177726 4.284244 3.616915 3.674009 3.308787 2.623594 3.418420 3.686390 1.408043 3.524928 2.448861 3.623214 5.113722 0.000000 2.946510 2.943567 6.847993 1.446662 3.815962 4.764602 3.791185 6.022865 4.970401 2.557547 6.323386 2.550222 6.769875 4.531246 0.000000 5.884575 7.021192 2.562260 6.230727 5.045553 3.664818 5.576507 3.677016 2.488100 5.581746 1.408646 6.252821 5.031740 2.862248 7.150238 0.000000 6.010006 8.226385 1.466651 7.089577 5.073367 3.700034 6.069269 2.557246 3.716044 5.938968 2.557946 7.197233 3.041134 4.965519 8.246748 3.183937 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4.665513 2.438355 4.891240 2.797110 5.221334 6.166554 1.408953 5.903791 2.468618 5.267588 0.000000 6.033979 7.136596 3.765532 6.315577 5.438706 4.256312 5.797198 4.653908 2.835295 5.786934 2.412548 6.377120 6.117785 2.468156 7.129096 1.410660 4.520112 1.425060 0.000000 4.239406 2.961533 7.876881 2.474035 4.835078 5.790008 4.473510 7.136638 5.806072 3.734852 7.195701 3.047368 8.005434 5.089916 1.416851 7.894031 9.316696 6.008286 7.356612 0.000000 2.962038 4.228359 7.605534 2.479002 4.513448 5.576269 4.821809 6.673264 6.008415 3.057208 7.276110 3.734536 7.205691 5.786258 1.416677 8.201641 8.933433 6.890363 8.013341 2.457502 0.000000 5.199360 4.219751 9.123641 3.763195 6.155957 7.093427 5.869521 8.411712 7.066598 4.925213 8.414955 4.425195 9.255173 6.286933 2.443629 9.035119 10.540707 7.069866 8.415839 1.410770 2.827894 0.000000 4.227000 5.184762 8.889058 3.766328 5.907749 6.919301 6.138182 8.022862 7.229826 4.435280 8.480007 4.921953 8.576060 6.856111 2.443071 9.299361 10.202614 7.824700 8.987697 2.826613 1.411266 2.442489 0.000000 5.201647 5.188833 9.583437 4.272971 6.614673 7.589044 6.585938 8.808671 7.700886 5.215111 8.998605 5.207982 9.514546 7.081092 2.828045 9.685188 10.949158 7.912271 9.177377 2.452255 2.453272 1.413542 1.413532 0.000000 2.816951 4.274528 4.062100 3.063964 1.106637 2.137746 2.188586 2.702113 3.510354 2.127474 4.437968 3.123065 2.810605 4.387127 4.383585 5.811922 5.265427 5.750363 6.345618 5.536589 4.841496 6.800465 6.251438 7.111207 0.000000 4.343607 2.837764 4.508405 3.109266 2.214462 2.642516 1.103574 3.787632 2.903809 3.180706 4.103563 2.153216 4.715577 2.999090 4.426847 5.080494 5.880980 4.205447 5.099042 4.868211 5.587826 6.277079 6.846937 7.147071 3.005719 0.000000 4.432745 2.787761 5.292258 3.174705 2.233057 3.297518 1.102907 4.190925 4.170605 3.257708 5.298270 2.154121 4.577472 4.563015 4.502372 6.481762 6.572766 5.871579 6.705037 5.191442 5.440102 6.549934 6.749303 7.232227 2.371922 1.773417 0.000000 5.530075 7.411467 2.883679 6.425443 4.027009 3.357465 4.947186 2.177739 4.383604 5.272021 4.142469 6.330050 1.107273 5.771587 7.767406 5.368039 3.081166 6.690710 6.523155 8.850631 8.185071 10.145370 9.573158 10.475462 3.555053 5.099670 4.918933 0.000000 4.121060 6.301804 3.446173 5.078522 2.865619 2.785279 3.996908 2.150275 4.158756 3.902247 4.436503 5.167885 1.101823 5.432010 6.345325 5.824382 4.155896 6.596975 6.761642 7.544545 6.619021 8.777518 8.000764 8.984821 2.092417 4.503935 3.988712 1.779973 0.000000 4.659308 7.676220 2.885510 6.166250 4.015664 3.345263 5.344248 2.174024 4.367853 4.809943 4.134989 6.472652 1.106929 5.746188 7.330943 5.359250 3.084783 6.666374 6.506509 8.533343 7.489465 9.703847 8.804126 9.831196 3.538395 5.672752 5.551921 1.787538 1.775285 0.000000 3.801329 3.806117 4.491466 3.078913 3.170187 3.002464 3.095541 4.283794 2.197527 3.112826 3.465791 3.103303 5.631468 1.096173 3.871208 3.976705 5.890402 2.173032 3.457126 4.047976 4.998616 5.270549 6.024166 6.147291 4.275938 2.668014 4.166841 6.298157 5.696032 6.263179 0.000000 6.696780 8.494472 2.887611 7.479026 5.981426 4.515220 6.643896 4.219911 3.495308 6.603565 2.195518 7.565541 5.418184 3.976172 8.470517 1.095350 2.919194 3.463510 2.184046 8.972161 9.189966 10.097787 10.286365 10.710576 6.611614 6.050686 7.382302 5.616224 6.326694 5.612211 5.071937 0.000000 6.933250 8.850727 2.125532 7.875601 5.749637 4.320491 6.540727 3.304412 4.129374 6.784921 2.855786 7.823383 3.850209 5.258110 9.111590 3.121084 1.106016 5.390777 4.495055 9.895273 9.729428 11.154897 11.006058 11.669423 5.954918 6.135278 6.941500 3.608807 4.908814 4.023108 6.242636 2.707881 0.000000 6.244350 9.070279 2.126120 7.657606 5.724941 4.301324 6.836198 3.278214 4.126894 6.418806 2.872929 7.932882 3.803752 5.255530 8.737021 3.160825 1.106214 5.402288 4.525148 9.615082 9.140293 10.758383 10.335146 11.092833 5.916135 6.618977 7.387267 3.980197 4.861096 3.548241 6.226532 2.768053 1.795392 0.000000 6.254823 8.770331 2.110040 7.529504 5.282902 4.037878 6.350117 2.693036 4.387722 6.268608 3.420867 7.635403 2.602914 5.737161 8.760720 4.191026 1.100203 6.213180 5.569719 9.752408 9.166791 10.986347 10.470726 11.318497 5.192017 6.245642 6.652653 2.420431 3.698529 2.455231 6.580650 4.016860 1.787463 1.787925 0.000000 5.861316 6.008586 5.274333 5.497836 5.464708 4.792646 5.440582 5.707413 3.432876 5.457810 3.892445 5.525313 7.202162 2.170825 6.018245 3.450757 6.351102 1.095524 2.180671 5.870000 7.059235 6.807099 7.845380 7.741155 6.539174 4.739960 6.442107 7.742242 7.567687 7.712659 2.495773 4.355512 6.438950 6.447275 7.306744 0.000000 7.028663 8.033333 4.694769 7.290934 6.526673 5.350143 6.831323 5.689857 3.930771 6.823291 3.411157 7.349599 7.127801 3.451441 8.014042 2.171232 5.244319 2.182962 1.095669 8.127652 8.899015 9.104791 9.790633 9.892274 7.441052 6.084409 7.736077 7.485735 7.817216 7.468971 4.347843 2.510920 5.091361 5.128746 6.331276 2.498140 0.000000 4.725499 2.453198 7.736682 2.699345 4.818708 5.683748 4.178406 7.076544 5.557993 4.004749 6.955354 2.788949 8.046815 4.702253 2.181169 7.575387 9.192782 5.547633 6.944731 1.092147 3.447250 2.175562 3.918709 3.441475 5.628349 4.362078 4.900266 8.803726 7.646966 8.679806 3.610117 8.668710 9.661207 9.555678 9.688720 5.327033 7.679695 0.000000 2.441685 4.713571 7.226053 2.706467 4.226530 5.281715 4.817245 6.214416 5.912197 2.800757 7.085828 4.007746 6.567082 5.944524 2.180324 8.115086 8.477999 7.118153 8.111188 3.446777 1.092002 3.919838 2.177166 3.442946 4.348417 5.686118 5.363024 7.573333 5.936048 6.753349 5.302745 9.044785 9.344273 8.674337 8.604749 7.438910 9.048116 4.349745 0.000000 6.195864 4.692843 9.865115 4.640481 6.995242 7.874625 6.559534 9.228107 7.716585 5.856794 9.054256 5.100460 10.147192 6.791257 3.433573 9.562713 11.290219 7.430269 8.811329 2.168988 3.923238 1.095358 3.437595 2.180124 7.702438 6.841038 7.230711 11.003331 9.703529 10.637726 5.754785 10.629790 11.840182 11.509322 11.795730 7.017206 9.411956 2.496915 5.015182 0.000000 4.697757 6.179349 9.475349 4.645113 6.603291 7.593331 6.983777 8.589183 7.980192 5.112462 9.160477 5.855252 9.022663 7.708287 3.432955 10.001955 10.722179 8.671428 9.763285 3.921989 2.169027 3.437569 1.095392 2.180049 6.824759 7.753135 7.550656 10.049299 8.424027 9.138714 6.946471 10.945347 11.588618 10.795714 10.928415 8.734462 10.564700 5.014089 2.498665 4.346847 0.000000 6.198415 6.184546 10.611504 5.368396 7.703759 8.657016 7.674648 9.864262 8.729084 6.286857 10.002174 6.279383 10.564578 8.062112 3.923470 10.633724 11.960827 8.811905 10.072634 3.444426 3.445192 2.181257 2.181071 1.095425 8.186004 8.220375 8.307362 11.539782 10.034741 10.842847 7.135797 11.647078 12.690911 12.059823 12.340814 8.567704 10.732222 4.346039 4.347445 2.515332 2.514922 0.000000 0.4569258 0.1389268 0.1275764 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= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13995 LenP2D= 44196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1031.07826540738 -1030.91071481616 0.167550591224 -1031.42058024306 -0.509865426897 -1031.50440510097 -0.083824857908 -1031.54004087399 -0.035635773022 -1031.55735792276 -0.017317048771 -1031.55835451045 -0.000996587694 -1031.55839245684 -0.000037946389 -1031.55840379805 -0.000011341206 -1031.55836533421 0.000038463837 -1031.55837345707 -0.000008122857 -1031.55836927503 0.000004182033 -1031.55837431950 -0.000005044467 -1031.55837446963 -0.000000150130 -1031.55837447337 -0.000000003735 -1031.55837447362 -0.000000000254 -1031.55837447367 -0.000000000047 -1031.55837447374 -0.000000000071 -1031.55837447 18 1.027364224062e+03 -6.341107959425e+03 2.312641643356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -1.70107622e+00 -9.13996947e-01 1.99446956e-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 8 8 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 -0.004079777 -0.016956056 0.071791123 0.039110163 0.030382563 -0.054339531 -0.003922398 0.006407303 0.000168012 -0.003396561 0.000294070 -0.000158760 0.005761673 -0.011439132 -0.003702297 -0.012491591 -0.001629966 0.005132540 -0.009427960 -0.001774376 -0.008228579 0.002096434 0.011569196 -0.001597244 -0.006766473 -0.005063071 0.002554404 0.010720134 0.013428858 -0.071960328 -0.000159216 -0.009204030 -0.000428203 -0.032806527 -0.028929036 0.050693313 -0.000755833 -0.010861247 0.001995523 0.008683677 -0.009037432 -0.002632498 -0.013131678 -0.006149827 -0.006278308 -0.007482185 -0.017557714 0.002951766 0.000451829 -0.000647804 0.001120405 -0.002230472 0.015433307 0.000396882 0.006347148 0.016268068 -0.002688659 -0.004248048 0.006171343 -0.009959351 -0.004415067 -0.010257658 0.006080786 0.004896079 0.006870130 -0.003648614 0.003864435 -0.002799133 0.007747501 0.008653319 0.003873765 0.004190863 0.001807400 0.010199272 0.002132925 0.005034531 -0.001402752 0.002976903 0.003691782 0.000960697 0.001031543 -0.003997970 -0.002510426 -0.002166701 0.000180600 0.001042914 -0.000206133 -0.001881131 -0.001499021 0.002826157 0.004996661 0.001994048 -0.001620669 -0.006863693 0.002129457 0.002452265 0.003045422 -0.000665883 -0.001156601 -0.000901753 -0.000338992 0.000788366 0.000513969 0.000123611 -0.000091178 0.002669318 0.003665111 -0.000896653 -0.002313957 0.003859180 0.000681116 0.000276325 -0.000965087 0.001850563 0.000838872 0.001601182 -0.001539801 0.001662287 0.003025835 -0.001947818 0.001217913 -0.001730903 0.003376419 0.004752316 0.002119637 0.002308552 0.071960328 0.013857703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.57183528922 -1031.57183114104 0.000004148183 -1031.57168726982 0.000143871215 -1031.57169103363 -0.000003763806 -1031.57168860366 0.000002429970 -1031.57169325945 -0.000004655785 -1031.57169351127 -0.000000251822 -1031.57169351862 -0.000000007353 -1031.57169351893 -0.000000000312 -1031.57169351905 -0.000000000114 -1031.57169351910 -0.000000000053 -1031.57169352 11 1.026470493610e+03 -6.287347593340e+03 2.286276836620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V -18.762071 -18.761784 -14.067175 -14.048515 -10.023621 -10.021622 -9.955639 -9.946119 -9.945768 -9.938262 -9.933203 -9.922336 -9.913672 -9.909335 -9.909200 -9.908723 -9.908627 -9.908131 -9.904782 -9.904627 -9.903546 -9.900804 -9.899458 -9.895666 -0.984083 -0.966402 -0.907009 -0.884577 -0.786244 -0.769383 -0.755445 -0.727775 -0.696791 -0.679630 -0.678276 -0.672311 -0.648017 -0.632251 -0.610423 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0.346977 0.352620 0.353898 0.355047 0.358247 0.364361 0.368737 0.376300 0.377704 0.380710 0.387881 0.389630 0.391970 0.398572 0.403064 0.407309 0.409285 0.414504 0.416181 0.424876 0.432364 0.435535 0.439542 0.447173 0.453307 0.457935 0.464889 0.470748 0.480507 0.496684 0.503128 0.507679 0.515909 0.526397 0.530257 0.543599 0.557195 0.557423 0.567234 0.572491 0.583115 0.608762 0.614342 0.619394 0.623780 0.630828 0.648105 0.653138 0.656552 0.662885 0.674305 0.691126 0.697270 0.708843 0.728362 0.753828 0.763077 0.790392 0.801344 0.816262 0.828924 0.847498 0.859149 0.862521 0.886982 0.900676 0.918906 0.932433 0.934338 0.942138 0.943561 0.958816 0.974630 0.978364 0.988758 0.999776 1.004247 1.023439 1.030751 1.043042 1.048995 1.063538 1.068588 1.083909 1.093271 1.113028 1.121143 1.133188 1.140180 1.160611 1.181054 1.183852 1.207473 1.217708 1.239795 1.258879 1.279639 1.314965 1.316148 1.335545 1.351296 1.469481 1.475051 1.492599 1.510815 1.529094 1.673923 1.717988 22.284134 22.327829 22.421143 22.478703 22.509138 22.537053 22.544301 22.555910 22.586884 22.600438 22.616342 22.629031 22.631642 22.672390 22.680802 22.695229 22.712086 22.769438 22.779948 22.813260 31.514159 31.535695 41.537275 41.551230 29.116799 29.116524 22.043948 22.045386 15.957041 15.956065 15.956761 15.955725 15.957360 15.955589 15.953015 15.954456 15.955692 15.954207 15.955017 15.955266 15.956022 15.956290 15.953569 15.954970 15.951822 15.954679 15.956413 15.956050 2.389464 2.657774 1.810449 2.230285 1.489668 1.551421 1.512731 1.543624 1.472798 1.613960 1.651807 1.633659 1.686925 1.616212 1.759539 1.589779 1.545200 1.555056 1.576769 1.507468 1.392198 1.294243 1.244360 1.207294 1.316710 1.365735 1.553220 1.094171 1.421634 1.408377 1.483940 1.579382 1.283810 1.434399 1.309931 1.214198 1.220500 1.447063 1.494957 1.372339 1.665199 1.660929 1.564735 1.148298 1.443887 1.139643 1.440416 1.560242 1.370944 1.504949 1.508158 1.151794 1.780339 1.660347 1.494596 1.502458 2.184883 1.749410 1.310154 1.432151 2.190786 1.655634 1.446340 1.407391 1.573668 1.899013 1.732768 1.178135 1.265295 1.422613 1.368364 1.259803 1.629579 1.314455 1.321298 1.294945 1.330326 1.313149 1.257852 1.420742 1.246952 1.367694 1.102326 1.530298 1.230694 1.296592 1.238111 1.693446 1.577849 1.411533 1.385681 1.921296 1.613001 1.391008 1.561739 1.287106 1.141156 1.392784 1.255574 1.541235 1.465231 1.583215 1.577047 1.371470 1.548451 1.493325 1.727637 1.434261 1.738638 1.478758 1.457779 1.794028 1.400927 1.950394 1.517679 1.434831 1.817742 1.644916 1.592007 1.828827 1.700517 1.936832 1.645817 1.958614 1.980904 1.797569 1.807205 1.575893 1.874304 1.744616 1.641770 1.627079 1.674688 2.003370 1.758399 2.033431 1.966989 1.783136 1.996827 1.929514 2.004404 2.030766 2.187648 2.063707 1.915875 2.242454 1.925202 1.634819 2.281924 1.825611 2.810830 2.431251 2.424253 2.315057 2.511522 2.062064 1.906133 1.906895 2.027184 2.187320 2.602921 2.213237 1.960044 2.605447 3.007497 2.677205 2.285717 1.952955 1.955460 2.048804 2.264138 2.168596 2.826539 2.875550 2.595255 2.485747 2.492002 2.550842 2.588395 2.441037 2.313580 2.505237 2.986020 2.798860 2.893430 2.873964 2.816117 2.791687 2.893069 2.890131 2.831046 2.908714 2.875015 2.962268 2.895756 2.875970 2.913940 2.656709 2.744414 2.823245 3.003226 2.955587 2.864587 2.841129 2.797182 2.611818 2.696640 2.694189 2.789195 2.917348 2.660274 2.547242 2.875315 3.063643 2.854469 2.874676 2.783107 2.783623 2.900096 2.816028 2.747231 3.133051 3.158949 3.153255 3.737495 3.968583 5.121767 5.163713 57.409503 57.409206 57.402686 57.403964 57.407162 57.394322 57.408158 57.406086 57.402563 57.412862 57.405357 57.394028 57.393170 57.395395 57.394039 57.400324 57.396921 57.381692 57.392792 57.385782 80.072723 80.071785 105.844136 105.843414 1.026470493610D+03 PT14185S 2018-02-10T16:29:53.000+01:00 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 O O 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 -0.151344 -0.166559 -0.220243 -0.338885 -0.375915 0.322739 -0.590868 0.145596 0.112584 0.130771 0.218471 0.152148 -0.790019 -0.364830 0.473875 -0.372392 -0.640044 -0.295180 -0.227734 -0.351977 -0.351185 -0.238136 -0.236147 -0.245743 0.237583 0.282051 0.265765 0.236266 0.238905 0.242869 0.236537 0.230409 0.238450 0.241850 0.234602 0.226152 0.225123 0.284457 0.284903 0.231332 0.231040 0.232720 0.00000 -10.02162 -9.95564 -9.94612 -9.94577 -9.93826 -9.93320 -9.92234 -9.91367 -9.90934 -9.90920 -9.90872 -9.90863 -9.90813 -9.90478 -9.90463 -9.90355 -9.90080 -9.89946 -9.89567 -0.98408 -0.96640 -0.90701 -0.88458 -0.78624 -0.76938 -0.75544 -0.72778 -0.69679 -0.67963 -0.67828 -0.67231 -0.64802 -0.63225 -0.61042 -0.57876 -0.57541 -0.54666 -0.54159 -0.52461 -0.51201 -0.50387 -0.46691 -0.45970 -0.44989 -0.43708 -0.43622 -0.42461 -0.41339 -0.41045 -0.40251 -0.39986 -0.39210 -0.38857 -0.38603 -0.38340 -0.37921 -0.37263 -0.37030 -0.36843 -0.36147 -0.35950 -0.35142 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85913 0.97914 0.84935 1.27571 1.04953 1.05025 0.41248 0.36501 0.20021 1.13253 0.85914 0.97809 0.85278 1.17692 1.03030 1.16787 0.32995 0.35217 0.31371 1.15914 0.83107 0.81949 0.71862 0.97997 0.97355 1.14228 0.08980 0.11341 0.38605 1.15926 0.83087 0.82612 0.75457 0.99678 1.09229 0.98257 0.17392 0.41084 0.08899 1.17423 0.81394 0.71525 0.69897 0.88057 0.92859 0.85007 0.06864 0.21242 0.02384 1.17423 0.81393 0.73708 0.39672 0.87574 0.88633 0.87131 -0.11667 -0.17748 0.20770 1.17422 0.81411 0.72218 0.68093 0.86974 0.93094 0.89724 0.11493 0.24143 0.13199 1.17438 0.81395 0.75411 0.37475 0.84811 0.88075 0.82980 0.03483 -0.04732 0.19934 1.17428 0.81376 0.74663 0.47639 0.89441 0.91942 0.81779 -0.09071 -0.07392 0.20643 1.17461 0.81388 0.79188 0.29979 0.84339 0.73763 0.87576 0.11495 0.16325 0.07350 1.17430 0.81388 0.75835 0.31542 0.91283 0.85081 0.84015 -0.01648 -0.05149 0.19032 1.17460 0.81404 0.79602 0.26421 0.89252 0.74498 0.82503 0.09223 0.14855 0.10517 1.17415 0.81432 0.72134 0.71354 0.93660 0.87728 0.93022 0.25333 0.16520 0.21659 1.17435 0.81399 0.74840 0.56127 0.92292 0.91230 0.78463 0.17808 0.02277 0.25177 1.17436 0.81411 0.76233 0.30879 0.79901 0.88417 0.89404 -0.03964 -0.05622 -0.03279 1.17432 0.81411 0.74546 0.53865 0.92331 0.90676 0.80363 0.17228 0.02205 0.25939 1.17421 0.81440 0.73278 0.72042 0.79955 0.95856 0.94369 0.10138 0.21212 0.20542 1.17439 0.81414 0.75104 0.53682 0.89958 0.92819 0.78148 0.03451 0.11909 0.23944 1.17441 0.81416 0.75225 0.53880 0.90008 0.92563 0.77757 0.01998 0.09229 0.23303 1.17437 0.81406 0.75517 0.54237 0.88269 0.84924 0.88561 0.10600 0.14229 0.18958 1.17437 0.81407 0.75496 0.54373 0.88150 0.87907 0.85712 0.09244 0.21481 0.13317 1.17441 0.81414 0.75547 0.53019 0.87435 0.87443 0.85738 0.08083 0.17442 0.08839 1.17441 0.81414 0.75553 0.52985 0.87226 0.86202 0.87175 0.07077 0.08607 0.18557 1.17442 0.81417 0.75621 0.53491 0.88994 0.85741 0.85478 0.17115 0.09059 0.09811 0.51187 0.24412 0.50496 0.20937 0.50766 0.22601 0.50765 0.25477 0.51065 0.25140 0.50684 0.24565 0.51718 0.25837 0.51598 0.24970 0.51019 0.25081 0.50986 0.24684 0.51280 0.23710 0.51623 0.26185 0.51613 0.26258 0.51225 0.22108 0.51200 0.22035 0.51555 0.25516 0.51557 0.25568 0.51564 0.25408 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 O O 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 -0.173338 -0.193462 -0.213375 -0.316205 -0.366526 0.331109 -0.577696 0.137296 0.115509 0.111361 0.211896 0.142655 -0.802568 -0.370472 0.491823 -0.359966 -0.662544 -0.278689 -0.228206 -0.341373 -0.345221 -0.223997 -0.222379 -0.241687 0.244006 0.285676 0.266337 0.237584 0.237948 0.247512 0.224446 0.234318 0.238998 0.243300 0.250102 0.221916 0.221290 0.266665 0.267650 0.229283 0.228750 0.230278 0.00000 -1.60537348e+00 -8.91025341e-01 2.22231667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0805 -2.2648 0.5649 4.7009 -112.6618 -124.5024 -151.7072 11.9074 4.6730 -0.0683 16.9620 5.1214 -22.0834 11.9074 4.6730 -0.0683 -75.5147 8.5925 23.1550 -9.0907 5.3551 89.1482 -9.0568 -5.9346 -9.5464 -8.2528 -7685.3731 -1961.9074 -1226.0371 153.1347 76.6888 -135.0186 6.7596 74.4514 17.6652 -1643.2437 -1660.7079 -551.7380 -40.0707 -48.5790 -42.3021 0 -1031.5716935 7.902E-9 1.045E-5 12.610797,3.8076583,-16.4184553,8.852835,3.4742296,-0.0507704 C01 [X(C20H18N2O2)] -1.6053735 -0.8910253 0.2222317 @ 0.000005482 0.000005437 0.000003064 -0.000008886 -0.000006763 -0.000004557 -0.000008589 -0.000044861 -0.000061030 -0.000016787 0.000002962 0.000002716 -0.000001927 -0.000005311 0.000000663 -0.000007610 -0.000017050 0.000009470 0.000003490 -0.000001389 -0.000008863 0.000014263 0.000007449 0.000028305 0.000007415 0.000009649 -0.000001002 0.000007274 -0.000000675 -0.000006789 -0.000000008 -0.000008181 0.000012214 0.000004797 -0.000005823 0.000000499 0.000006229 0.000010125 0.000011836 -0.000001166 -0.000008436 -0.000000657 0.000013841 -0.000001098 0.000003708 -0.000008272 -0.000006940 0.000010142 0.000004170 0.000028373 0.000035140 -0.000008346 0.000000995 -0.000002329 0.000000017 0.000001136 -0.000009620 -0.000000040 0.000010071 -0.000007760 -0.000007507 0.000007502 -0.000000807 -0.000002343 0.000007799 -0.000003351 0.000002697 0.000008500 -0.000002038 -0.000000214 0.000002897 -0.000002602 0.000006338 0.000001892 0.000006475 -0.000003168 -0.000003293 0.000002362 0.000000169 -0.000005768 0.000002808 0.000001563 -0.000002144 0.000011582 0.000003659 -0.000002675 -0.000006049 0.000011184 -0.000009119 0.000010770 -0.000002177 -0.000000537 -0.000005332 -0.000003608 -0.000006464 0.000003228 -0.000007507 -0.000006755 -0.000008998 -0.000008722 0.000000060 0.000004347 0.000009996 0.000013505 -0.000007971 -0.000002112 -0.000003021 -0.000006123 -0.000005812 -0.000003060 -0.000006045 0.000002298 0.000001797 0.000000972 0.000000055 0.000005477 0.000001308 -0.000001847 0.000004743 -0.000005570 0.000001484 0.000009817 -0.000000425 0.000000228 0.000009176 -0.000003691 300.2261999999998 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250348 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20143.inp" -scrdir="/scratch/" chk=000250348-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250348 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000041 0.091766 0.026700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.0285954049 276 648 276 84 84 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 42 42 42 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 0 300.2261999999998 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712470 0.000000 4.820423 7.019329 0.000000 2.382699 2.383888 5.811990 0.000000 2.499110 3.683826 3.755988 2.422144 0.000000 3.075819 4.825366 2.290373 3.584105 1.508394 0.000000 3.667951 2.483497 4.740612 2.397802 1.552225 2.589217 0.000000 3.915296 6.119907 1.412921 4.862176 2.601441 1.401639 3.742864 0.000000 3.712338 5.134425 2.294190 4.040202 2.637661 1.452800 3.279545 2.300175 0.000000 1.249342 3.572753 4.675049 1.433247 1.548377 2.544299 2.450677 3.667529 3.258779 0.000000 4.735917 6.536908 1.401831 5.431796 3.787388 2.322944 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10.001954 10.722179 8.671427 9.763285 3.921989 2.169026 3.437569 1.095391 2.180049 6.824759 7.753134 7.550656 10.049299 8.424026 9.138714 6.946471 10.945346 11.588617 10.795714 10.928414 8.734462 10.564700 5.014088 2.498665 4.346847 0.000000 6.198416 6.184547 10.611504 5.368396 7.703759 8.657016 7.674649 9.864263 8.729085 6.286858 10.002174 6.279384 10.564578 8.062112 3.923471 10.633724 11.960827 8.811905 10.072635 3.444427 3.445193 2.181258 2.181071 1.095426 8.186005 8.220376 8.307363 11.539783 10.034742 10.842848 7.135798 11.647078 12.690912 12.059823 12.340814 8.567705 10.732223 4.346040 4.347446 2.515333 2.514922 0.000000 C20H18N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:13,17,24,22,23,18,19,20,21,14,16,7,8,15,9,5,11,12,6,10,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42O1O1NNCC3CC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s1s4s5;s3s9;s2s4s7;s8;s9;s4;s11;s3;s14;s16s18;s15;s15;s20;s21;s22s23;s5;s7;s7;s13;s13;s13;s14;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4569258 0.1389269 0.1275765 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= 16290 NPrTT= 83994 LenC2= 13995 LenP2D= 44196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1031.09509897833 -1030.80430282358 0.290796154750 -1031.42064320179 -0.616340378211 -1031.53839460055 -0.117751398761 -1031.55370588333 -0.015311282778 -1031.57091314445 -0.017207261129 -1031.57156873132 -0.000655586867 -1031.57160111689 -0.000032385571 -1031.57161149809 -0.000010381196 -1031.57158588999 0.000025608098 -1031.57159111066 -0.000005220671 -1031.57158637724 0.000004733423 -1031.57159237374 -0.000005996500 -1031.57159256569 -0.000000191948 -1031.57159256951 -0.000000003826 -1031.57159256974 -0.000000000232 -1031.57159256989 -0.000000000143 -1031.57159256985 0.000000000036 -1031.57159257 18 1.026471074110e+03 -6.287348462780e+03 2.286277200695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 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= 750000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.98D+02 1.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.39D+02 2.26D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.56D-01 6.60D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.77D-04 1.14D-03. 92 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.57D-08 1.92D-05. 19 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.16D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.10D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.903 -25.982 236.591 0.048 12.561 171.102 487.804 -74.326 477.659 -25.443 55.883 355.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7092.400S 2018-02-10T17:00:02.000+01:00 -18.76207 -18.76178 -14.06718 -14.04852 -10.02362 -10.02163 -9.95562 -9.94612 -9.94577 -9.93826 -9.93319 -9.92233 -9.91367 -9.90931 -9.90918 -9.90870 -9.90861 -9.90811 -9.90478 -9.90462 -9.90354 -9.90080 -9.89946 -9.89566 -0.98409 -0.96640 -0.90701 -0.88458 -0.78622 -0.76938 -0.75544 -0.72777 -0.69679 -0.67963 -0.67828 -0.67231 -0.64802 -0.63225 -0.61042 -0.57876 -0.57541 -0.54666 -0.54158 -0.52461 -0.51200 -0.50386 -0.46691 -0.45969 -0.44987 -0.43708 -0.43621 -0.42461 -0.41338 -0.41045 -0.40251 -0.39986 -0.39210 -0.38857 -0.38603 -0.38340 -0.37921 -0.37263 -0.37029 -0.36843 -0.36147 -0.35950 -0.35142 -0.34197 -0.34107 -0.32765 -0.32267 -0.31301 -0.30921 -0.30904 -0.29081 -0.28410 -0.26804 -0.24745 -0.23561 -0.22416 -0.21530 -0.21444 -0.19664 -0.17731 -0.07124 -0.05679 -0.04424 -0.03788 -0.01285 -0.00781 0.02233 0.05808 0.07124 0.07615 0.08660 0.09330 0.09660 0.10092 0.10526 0.11000 0.11258 0.11976 0.12718 0.13037 0.13273 0.13933 0.14057 0.14215 0.14829 0.15082 0.15325 0.15820 0.16466 0.16978 0.17540 0.17871 0.19045 0.19843 0.19928 0.20806 0.21598 0.22179 0.22497 0.22923 0.23176 0.23732 0.23854 0.25144 0.25628 0.26195 0.26471 0.27070 0.27493 0.27914 0.28375 0.28938 0.29843 0.30017 0.30697 0.30905 0.31506 0.32793 0.33752 0.34311 0.34693 0.35264 0.35391 0.35505 0.35826 0.36436 0.36874 0.37631 0.37777 0.38075 0.38791 0.38967 0.39201 0.39856 0.40308 0.40735 0.40929 0.41458 0.41618 0.42496 0.43237 0.43552 0.43954 0.44718 0.45333 0.45793 0.46490 0.47077 0.48051 0.49671 0.50313 0.50768 0.51591 0.52643 0.53028 0.54361 0.55719 0.55744 0.56723 0.57250 0.58312 0.60877 0.61429 0.61939 0.62379 0.63083 0.64810 0.65311 0.65657 0.66288 0.67430 0.69114 0.69728 0.70885 0.72836 0.75384 0.76308 0.79037 0.80134 0.81628 0.82895 0.84751 0.85915 0.86253 0.88699 0.90068 0.91890 0.93246 0.93434 0.94214 0.94355 0.95884 0.97462 0.97836 0.98875 0.99978 1.00424 1.02344 1.03076 1.04305 1.04899 1.06353 1.06859 1.08391 1.09328 1.11303 1.12116 1.13320 1.14017 1.16065 1.18105 1.18386 1.20746 1.21772 1.23981 1.25888 1.27963 1.31497 1.31614 1.33555 1.35131 1.46949 1.47506 1.49259 1.51084 1.52911 1.67393 1.71799 22.28415 22.32784 22.42114 22.47870 22.50914 22.53705 22.54432 22.55593 22.58689 22.60044 22.61635 22.62903 22.63166 22.67241 22.68081 22.69524 22.71209 22.76946 22.77995 22.81326 31.51415 31.53569 41.53727 41.55123 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 O O 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 -0.173319 -0.193470 -0.213376 -0.316449 -0.366201 0.331128 -0.577649 0.137079 0.115805 0.111205 0.211939 0.142700 -0.802562 -0.370472 0.492143 -0.360137 -0.662495 -0.278765 -0.228172 -0.341389 -0.345265 -0.223998 -0.222358 -0.241679 0.243931 0.285645 0.266306 0.237591 0.237948 0.247512 0.224414 0.234327 0.238975 0.243285 0.250093 0.221945 0.221269 0.266612 0.267652 0.229268 0.228726 0.230258 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.173319 -0.193470 -0.213376 -0.316449 -0.122270 0.331128 -0.025698 0.137079 0.115805 0.111205 0.211939 0.142700 -0.079512 -0.146058 0.492143 -0.125810 0.069858 -0.056820 -0.006903 -0.074777 -0.077612 0.005270 0.006368 -0.011421 0.00000 1.65076675e+00 -8.14003206e-01 -1.82594335e-01 2.92902901e+02 -2.59815701e+01 2.36591396e+02 4.83052987e-02 1.25614446e+01 1.71102429e+02 -15.3708 -5.4652 -0.0007 -0.0003 0.0005 2.0170 13.0875 16.3035 37.3107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6793 14.3583 37.3037 54.6055 69.4575 78.7428 100.7809 119.6817 130.7201 135.9736 160.0028 166.8612 181.3480 217.3267 259.7721 276.5171 291.0129 306.7352 309.7863 358.9073 386.2192 404.3111 435.4490 444.0959 472.2318 489.0463 525.1625 550.7404 555.6865 576.3666 588.9755 594.0403 601.6194 612.3088 643.1577 667.7904 675.4449 691.6918 702.4599 747.7517 750.6323 765.6510 774.6104 781.6429 836.9125 848.0478 877.9864 900.3571 913.5657 927.2314 935.5795 969.0888 969.8808 990.5843 992.3147 1000.8066 1004.3330 1021.3228 1029.3780 1035.4714 1042.4253 1066.7314 1090.3259 1118.5116 1126.4552 1132.5206 1140.2201 1153.6530 1161.3184 1165.6171 1175.3652 1192.9243 1196.7284 1231.8558 1256.2562 1268.7313 1296.9787 1324.7575 1330.0191 1333.1193 1368.5700 1383.9221 1392.9291 1412.4340 1416.3716 1441.6837 1443.2045 1444.1805 1461.4927 1464.8505 1471.7726 1480.3687 1484.4974 1486.5733 1497.5035 1580.8902 1587.4070 1594.3374 1610.5559 1625.3645 1631.2000 1691.1031 2970.1262 2977.0491 3007.7294 3028.3085 3039.9967 3050.2897 3086.2642 3093.8110 3117.3345 3122.9249 3131.2520 3131.8831 3144.2640 3145.4765 3161.8643 3163.0531 3187.1138 3191.0884 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