Gaussian 09 GINC-KIMIK2025 CBGUSER 000133680 EM64L-G09RevD.01 8-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 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31438.inp" -scrdir="/scratch/" chk=000133680.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 000133680 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 16 16 14 14 14 14 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 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 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 (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 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 10 11 10 12 17 5 13 14 12 35 15 16 44 8 9 10 11 19 21 22 20 23 24 18 25 26 15 27 28 16 29 30 31 32 33 34 18 36 37 38 39 40 41 42 43 1.2348 1.2301 1.3954 1.4615 1.3786 1.4363 1.4688 1.4687 1.4549 1.0199 1.4627 1.4627 1.0194 1.5369 1.5374 1.5353 1.5226 1.5129 1.0975 1.0973 1.5129 1.0974 1.0975 1.4723 1.0977 1.0933 1.5312 1.0995 1.0974 1.5313 1.0937 1.0992 1.0974 1.0955 1.0956 1.0976 1.3318 1.0859 1.083 1.0939 1.0942 1.0956 1.0926 1.0928 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 12 5 5 13 4 4 12 15 15 16 8 8 8 9 9 10 7 7 7 19 19 21 7 7 7 20 20 23 1 1 3 2 2 7 3 3 3 5 5 25 4 4 4 15 15 27 4 4 4 16 16 29 6 6 6 13 13 31 6 6 6 14 14 33 3 3 18 11 11 17 8 8 8 38 38 39 9 9 9 41 41 42 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 17 17 13 14 14 12 35 35 16 44 44 9 10 11 10 11 11 19 21 22 21 22 22 20 23 24 23 24 24 3 7 7 7 18 18 5 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.909 123.2571 116.7829 108.3709 108.373 110.2265 108.1376 109.2352 108.6615 110.7715 109.5561 109.5572 109.6645 108.7282 108.6894 107.2625 107.1397 115.2595 111.0286 110.7303 110.9175 108.7245 109.0469 106.2483 111.0362 110.5859 110.5767 109.0171 108.7035 106.8027 123.3633 120.2212 116.3145 122.8941 119.0709 117.9515 108.442 108.5039 105.5993 110.674 115.6185 107.7036 110.4046 111.2852 109.9122 109.4863 108.3916 107.2667 110.4037 112.7814 111.7575 103.7107 109.7505 108.1074 111.2976 110.0072 108.8857 110.2997 109.2113 107.0289 111.292 108.7905 109.9432 109.2887 110.3916 107.0229 124.9088 116.2451 118.8136 119.0811 118.9349 121.9803 112.6068 112.3677 109.4816 108.2345 106.8626 106.9913 113.3837 113.3602 108.4172 109.85 105.707 105.5178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 12 12 17 17 10 10 10 17 17 17 10 10 12 12 13 13 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 35 35 35 16 16 16 44 44 44 15 15 15 44 44 44 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 7 7 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 36 36 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 10 10 10 10 12 12 12 12 12 12 17 17 17 17 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 1 7 1 7 5 25 26 5 25 26 18 36 18 36 12 35 12 35 15 27 28 15 27 28 16 29 30 16 29 30 3 25 26 3 25 26 13 31 32 13 31 32 14 33 34 14 33 34 19 21 22 19 21 22 19 21 22 20 23 24 20 23 24 20 23 24 1 3 1 3 1 3 2 18 2 18 2 18 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 11 37 11 37 -2.7756 173.5691 174.544 -9.1114 88.9484 -31.3203 -146.5578 -88.5409 151.1904 35.953 -1.878 -179.7737 175.5193 -2.3764 178.2415 60.1478 -62.1438 179.7625 176.1182 54.3226 -64.358 57.6731 -64.1225 177.1968 -176.1212 68.3793 -53.6648 -57.6774 -173.1769 64.7791 -178.1418 -59.2334 63.5459 -59.682 59.2265 -177.9943 55.7033 -66.8592 176.1429 176.6787 54.1161 -62.8818 -55.705 -176.1749 66.9261 -176.6796 62.8504 -54.0485 178.1691 57.2899 -60.4161 -64.8367 174.2841 56.5781 61.3446 -59.5346 -177.2405 -176.4551 62.3882 -55.7007 65.6342 -55.5224 -173.6113 -58.6604 -179.8171 62.0941 -41.9198 141.6132 76.5985 -99.8685 -164.2021 19.3309 40.9732 -142.3832 -77.4564 99.1872 163.2762 -20.0802 -62.5126 60.0269 178.7623 59.5419 -177.9186 -59.1832 174.9823 -62.4782 56.2572 -60.9246 65.2135 -177.9798 61.1497 -172.7121 -55.9055 177.2216 -56.6403 60.1663 -173.0 6.3098 10.2244 -170.4659 -56.886 65.5079 -177.1335 65.9661 -171.64 -54.2813 -177.3252 -54.9313 62.4274 56.8951 177.071 -65.4775 177.9597 -61.8643 55.5871 -66.7307 53.4452 170.8967 1.3563 -177.9315 179.2022 -0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12381 LenP2D= 39291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.25D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00304 0.00333 0.00434 0.00453 0.00508 0.00589 0.00725 0.00885 0.00923 0.01119 0.01133 0.01221 0.01562 0.01743 0.01882 0.02150 0.02518 0.02607 0.02875 0.02919 0.03491 0.03605 0.03656 0.04448 0.04575 0.04782 0.04870 0.04962 0.05091 0.05496 0.05552 0.05582 0.05716 0.05756 0.05770 0.05928 0.06146 0.06306 0.06465 0.06807 0.07347 0.07622 0.08549 0.08607 0.08705 0.08735 0.08838 0.08975 0.09048 0.09276 0.10026 0.12021 0.12349 0.12411 0.12534 0.12639 0.13826 0.14630 0.15089 0.15614 0.15875 0.15910 0.15978 0.16029 0.16061 0.16087 0.16130 0.16179 0.17488 0.18656 0.21161 0.21822 0.22183 0.22565 0.23179 0.24261 0.24594 0.25016 0.25275 0.27028 0.27897 0.28217 0.29072 0.29241 0.29806 0.30271 0.31228 0.31910 0.33245 0.33403 0.33754 0.33867 0.33925 0.33965 0.33969 0.33977 0.33986 0.34001 0.34039 0.34078 0.34165 0.34192 0.34229 0.34309 0.34365 0.34379 0.34485 0.34517 0.34591 0.35084 0.35236 0.35543 0.35623 0.36026 0.36775 0.37841 0.38761 0.44434 0.44740 0.45128 0.46124 0.48493 0.57132 0.84793 0.89881 RFO step: Lambda=-6.83032581D-08. 1 2 3 0.00163576 0.00000121 0.00000000 0.00000049 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D116 D117 D118 D119 D120 D121 D122 2.39168 2.40655 2.67548 2.83851 2.63741 2.70042 2.82500 2.81996 2.72637 1.94334 2.79066 2.79372 1.94047 2.97332 2.96702 2.90995 2.93347 2.91642 2.08947 2.08967 2.91541 2.08938 2.08932 2.75394 2.08224 2.09317 2.91285 2.11073 2.08871 2.91091 2.08469 2.10817 2.11371 2.08842 2.08789 2.11314 2.59803 2.06877 2.06553 2.08866 2.09016 2.08825 2.09001 2.08844 2.08818 2.07149 2.13354 2.07368 1.96621 1.94384 1.94521 2.04161 2.05645 2.06383 1.95594 1.97550 1.97678 1.88908 1.87416 1.88717 1.88622 1.89476 2.02844 2.00219 1.85670 1.87201 1.91914 1.91887 1.89094 2.00006 1.87505 1.85751 1.91893 1.91731 1.89120 2.09595 2.11874 2.06849 2.08094 2.14129 2.06093 1.97253 1.84800 1.85804 1.90977 1.95037 1.92188 1.91460 1.93552 1.89107 1.90229 1.92294 1.89743 1.91117 1.88191 1.93847 1.93509 1.90072 1.89668 1.90183 1.97012 1.90943 1.88585 1.90787 1.88792 1.90305 1.90825 1.96866 1.90647 1.88807 1.88852 2.16414 1.99179 2.12712 2.11041 2.06938 2.10339 1.94638 1.94917 1.92128 1.89047 1.87767 1.87602 1.94798 1.94700 1.92320 1.89122 1.87423 1.87729 0.08356 -3.05455 3.12234 -0.01577 1.70886 -0.38150 -2.42680 -1.33349 2.85932 0.81402 0.02749 -3.09662 3.06614 -0.05796 1.74540 -0.87893 -2.33725 1.32160 -3.07611 1.10491 -0.97624 1.00728 -1.09488 3.10715 3.06177 0.95472 -1.12156 -1.00935 -3.11639 1.09051 1.49774 -2.73092 -0.59768 -2.16336 -0.10884 2.02441 1.04437 -1.05079 3.12934 -2.97711 1.21091 -0.89214 -1.04915 -3.13245 1.04871 2.97300 0.88971 -1.21232 -3.11605 1.04130 -0.97932 -1.08365 3.07370 1.05308 1.11775 -1.00809 -3.02871 3.11657 0.97892 -1.04385 1.09200 -1.04565 -3.06842 -1.12210 3.02343 1.00066 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-0.00051 -0.00093 -0.00157 0.00122 -0.00162 0.00117 -0.00008 -0.00002 -0.00013 0.00012 0.00018 0.00006 -0.00012 -0.00020 -0.00021 -0.00012 -0.00019 -0.00021 0.00087 0.00072 0.00086 -0.00195 -0.00211 -0.00196 -0.00005 0.00001 -0.00009 -0.00022 -0.00016 -0.00026 0.00004 0.00004 0.00003 0.00023 0.00024 0.00022 0.00029 0.00035 0.00022 0.00017 0.00023 0.00010 0.00051 0.00057 0.00043 0.00040 0.00031 0.00042 0.00026 0.00017 0.00028 0.00059 0.00049 0.00061 0.00123 0.00151 0.00125 0.00152 0.00068 0.00095 -0.00137 -0.00152 -0.00137 -0.00152 -0.00086 -0.00101 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00006 -0.00007 -0.00006 0.00043 0.00042 0.00045 0.00045 0.00044 0.00047 0.00047 0.00047 0.00049 0.00060 0.00044 0.00075 0.00059 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00005 -0.00010 -0.00009 -0.00008 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00040 -0.00023 0.00005 0.00022 2.39169 2.40655 2.67550 2.83839 2.63733 2.70058 2.82493 2.81991 2.72667 1.94343 2.79072 2.79382 1.94049 2.97311 2.96712 2.90988 2.93347 2.91641 2.08945 2.08964 2.91541 2.08938 2.08932 2.75389 2.08220 2.09317 2.91286 2.11073 2.08870 2.91088 2.08464 2.10819 2.11367 2.08840 2.08787 2.11310 2.59803 2.06873 2.06552 2.08867 2.09015 2.08824 2.09001 2.08844 2.08816 2.07147 2.13351 2.07366 1.96634 1.94360 1.94524 2.04128 2.05591 2.06335 1.95594 1.97539 1.97672 1.88909 1.87436 1.88747 1.88602 1.89444 2.02845 2.00194 1.85684 1.87208 1.91913 1.91891 1.89098 2.00010 1.87500 1.85743 1.91901 1.91737 1.89115 2.09598 2.11869 2.06850 2.08090 2.14133 2.06093 1.97242 1.84788 1.85808 1.90988 1.95041 1.92191 1.91456 1.93563 1.89119 1.90220 1.92285 1.89741 1.91113 1.88188 1.93853 1.93518 1.90064 1.89668 1.90182 1.97017 1.90944 1.88578 1.90784 1.88797 1.90304 1.90824 1.96867 1.90647 1.88806 1.88854 2.16418 1.99192 2.12696 2.11040 2.06946 2.10333 1.94636 1.94912 1.92138 1.89050 1.87763 1.87601 1.94802 1.94705 1.92313 1.89116 1.87423 1.87732 0.08404 -3.05433 3.12198 -0.01640 1.70865 -0.38170 -2.42700 -1.33289 2.85994 0.81464 0.02782 -3.09670 3.06564 -0.05889 1.74383 -0.87771 -2.33887 1.32278 -3.07618 1.10490 -0.97637 1.00740 -1.09471 3.10721 3.06164 0.95453 -1.12177 -1.00946 -3.11658 1.09031 1.49861 -2.73021 -0.59681 -2.16531 -0.11094 2.02245 1.04432 -1.05078 3.12926 -2.97733 1.21075 -0.89240 -1.04911 -3.13241 1.04874 2.97323 0.88994 -1.21210 -3.11576 1.04165 -0.97911 -1.08348 3.07393 1.05317 1.11825 -1.00752 -3.02828 3.11697 0.97923 -1.04342 1.09225 -1.04549 -3.06814 -1.12152 3.02393 1.00127 -1.03085 2.10748 1.00345 -2.14141 3.13697 -0.00789 1.04827 -2.08614 -0.99745 2.15132 -3.12653 0.02224 -1.06098 1.05697 3.13946 1.03050 -3.13473 -1.05224 3.11109 -1.05414 1.02835 -1.06838 1.05013 3.13409 1.04534 -3.11933 -1.03537 3.12513 -1.03955 1.04441 3.13544 -0.00585 -0.01360 3.12829 -0.99808 1.14840 -3.08401 1.12419 -3.01250 -0.96173 -3.07854 -0.93205 1.11871 1.00490 3.08929 -1.14192 3.07931 -1.11948 0.93249 -1.11784 0.96655 3.01852 -0.01158 3.12970 3.11167 -0.03023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.006499 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 10 11 10 12 17 5 13 14 12 35 15 16 44 8 9 10 11 19 21 22 20 23 24 18 25 26 15 27 28 16 29 30 31 32 33 34 18 36 37 38 39 40 41 42 43 1.2656 1.2735 1.4158 1.5021 1.3957 1.429 1.4949 1.4923 1.4427 1.0284 1.4768 1.4784 1.0269 1.5734 1.5701 1.5399 1.5523 1.5433 1.1057 1.1058 1.5428 1.1057 1.1056 1.4573 1.1019 1.1077 1.5414 1.117 1.1053 1.5404 1.1032 1.1156 1.1185 1.1051 1.1049 1.1182 1.3748 1.0947 1.093 1.1053 1.1061 1.1051 1.106 1.1052 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 12 5 5 13 4 4 12 15 15 16 8 8 8 9 9 10 7 7 7 19 19 21 7 7 7 20 20 23 1 1 3 2 2 7 3 3 3 5 5 25 4 4 4 15 15 27 4 4 4 16 16 29 6 6 6 13 13 31 6 6 6 14 14 33 3 3 18 11 11 17 8 8 8 38 38 39 9 9 9 41 41 42 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 17 17 13 14 14 12 35 35 16 44 44 9 10 11 10 11 11 19 21 22 21 22 22 20 23 24 23 24 24 3 7 7 7 18 18 5 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.6876 122.2429 118.8129 112.6558 111.3739 111.4521 116.9758 117.826 118.2486 112.067 113.1875 113.2612 108.2364 107.3813 108.127 108.0722 108.5619 116.2211 114.717 106.3813 107.2585 109.9585 109.9434 108.343 114.5951 107.4325 106.4274 109.9468 109.854 108.3579 120.089 121.3949 118.5158 119.2288 122.6871 118.0827 113.0178 105.8828 106.458 109.4219 111.7478 110.1155 109.6985 110.8969 108.3503 108.993 110.1764 108.7148 109.502 107.8255 111.066 110.8723 108.9034 108.6718 108.9669 112.8797 109.4024 108.051 109.313 108.1699 109.0367 109.3348 112.7959 109.2324 108.1783 108.2043 123.996 114.121 121.8753 120.9175 118.5669 120.5156 111.5195 111.6793 110.0815 108.316 107.5825 107.4881 111.6109 111.5548 110.1915 108.3589 107.3856 107.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 12 12 17 17 10 10 10 17 17 17 10 10 12 12 13 13 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 35 35 35 16 16 16 44 44 44 15 15 15 44 44 44 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 7 7 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 36 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 10 10 10 10 12 12 12 12 12 12 17 17 17 17 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 1 7 1 7 5 25 26 5 25 26 18 36 18 36 12 35 12 35 15 27 28 15 27 28 16 29 30 16 29 30 3 25 26 3 25 26 13 31 32 13 31 32 14 33 34 14 33 34 19 21 22 19 21 22 19 21 22 20 23 24 20 23 24 20 23 24 1 3 1 3 1 3 2 18 2 18 2 18 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 37 17 37 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 11 37 11 4.7877 -175.0126 178.8968 -0.9035 97.9106 -21.8586 -139.0457 -76.4036 163.8271 46.6401 1.5748 -177.4231 175.6769 -3.3211 100.004 -50.3589 -133.9147 75.7224 -176.2479 63.3069 -55.9344 57.713 -62.7322 178.0265 175.4263 54.7017 -64.2607 -57.8312 -178.5559 62.4817 85.8143 -156.4704 -34.2443 -123.9512 -6.2359 115.9903 59.838 -60.2061 179.2982 -170.5761 69.3798 -51.1159 -60.1121 -179.4761 60.0866 170.3403 50.9763 -69.461 -178.5365 59.6621 -56.1111 -62.0886 176.11 60.3368 64.0421 -57.7593 -173.5325 178.5664 56.0882 -59.808 62.5668 -59.9114 -175.8076 -64.2918 173.2299 57.3337 -59.1341 120.6635 57.4219 -122.7806 179.6961 -0.5063 60.1404 -119.4398 -57.0714 123.3485 -179.0877 1.3322 -60.7821 60.568 179.885 59.0507 -179.5993 -60.2822 178.2562 -60.3938 58.9233 -61.2379 60.144 179.5447 59.868 -178.7501 -59.3494 179.0293 -59.5888 59.812 179.6131 -0.3602 -0.8223 179.2044 -57.1848 65.7994 -176.7005 64.4094 -172.6063 -55.1063 -176.3819 -53.3977 64.1023 57.5759 177.0034 -65.428 176.4314 -64.1411 53.4274 -64.0477 55.3798 172.9483 -0.6406 179.3322 178.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751420 0.000000 2.316671 4.063972 0.000000 4.360870 7.463355 3.627429 0.000000 3.354661 6.044962 2.365989 1.436317 0.000000 7.232646 10.079012 6.352985 2.886363 4.182880 0.000000 2.406281 2.421950 2.490719 5.877067 4.550277 8.705717 0.000000 2.823100 2.848698 3.680461 6.605348 5.291660 9.446463 1.536939 0.000000 3.065251 3.091204 3.340990 6.760202 5.565218 9.572347 1.537436 2.513208 0.000000 1.234775 3.720254 1.395409 4.428251 3.187167 7.291540 1.535290 2.496910 2.474213 0.000000 3.706576 1.230088 2.840832 6.306390 4.906479 8.963562 1.522618 2.486023 2.462078 2.582737 0.000000 2.813636 5.515254 1.461505 2.341077 1.454862 5.033208 3.851022 4.907004 4.555297 2.473247 4.297116 0.000000 5.274906 8.221377 4.721064 1.468827 2.355903 2.472058 6.784434 7.284851 7.845071 5.406163 7.149413 3.638673 0.000000 5.332402 7.922667 4.088588 1.468706 2.355835 2.472083 6.545274 7.505381 7.292341 5.178578 6.764921 2.754278 2.409613 0.000000 6.541401 9.702772 6.050131 2.463822 3.721580 1.462680 8.201236 8.735336 9.163017 6.766603 8.604271 4.804623 1.531230 2.854132 0.000000 6.587841 9.451301 5.571140 2.463788 3.721602 1.462715 8.004747 8.919980 8.694931 6.586400 8.287905 4.175607 2.854163 1.531325 2.407585 0.000000 3.573687 3.518330 1.378612 4.387823 3.130434 6.825794 2.847859 4.140524 3.683305 2.440834 2.418193 2.419173 5.383716 4.526721 6.713950 6.049144 0.000000 4.138134 2.332550 2.403300 5.632987 4.299090 8.068383 2.566635 3.758855 3.400966 2.907219 1.472312 3.684136 6.516227 5.826018 7.908929 7.351256 1.331838 0.000000 3.305457 3.249961 3.899395 6.287468 4.961940 8.989203 2.513890 1.512864 3.862917 2.996863 2.951968 4.995670 6.685992 7.288564 8.182071 8.681072 4.272155 3.944210 0.000000 3.738688 3.639010 3.247284 6.634169 5.549501 9.276636 2.514407 3.862113 1.512853 2.977734 2.893197 4.302526 7.875461 6.866100 9.095638 8.237983 3.332249 3.215003 5.025740 0.000000 3.856157 2.620452 4.570108 7.661111 6.320829 10.492018 2.181952 1.097526 2.740583 3.462144 2.730723 5.881432 8.342019 8.505560 9.806421 9.945855 4.819957 4.171741 2.135266 4.134205 0.000000 2.553016 3.897222 4.074868 6.684341 5.497356 9.546733 2.184128 1.097283 2.768501 2.717961 3.453125 5.103040 7.368004 7.691397 8.746263 9.020192 4.812725 4.642367 2.139221 4.191106 1.755710 0.000000 2.803448 4.089310 3.738043 6.811641 5.740407 9.643570 2.180452 2.779889 1.097372 2.675584 3.433393 4.727377 7.908315 7.447201 9.154792 8.759912 4.394915 4.338637 4.189025 2.138896 3.109094 2.583397 0.000000 4.026950 2.893257 4.307645 7.796245 6.553094 10.608773 2.180397 2.725748 1.097453 3.443490 2.720127 5.596252 8.834431 8.324473 10.188489 9.750044 4.447073 3.869090 4.133189 2.134933 2.493246 3.066093 1.762075 0.000000 2.486132 6.048363 2.087865 2.593368 2.109299 5.270161 4.055392 5.024799 4.523625 2.583355 4.823894 1.097678 3.942185 3.156363 4.945639 4.345802 3.279246 4.452215 5.295798 4.330550 6.023874 4.990844 4.441082 5.614196 0.000000 3.765017 5.880155 2.047138 2.697292 2.165072 4.948219 4.469465 5.702312 4.991762 3.272094 4.685375 1.093337 4.061145 2.488375 5.041035 3.888481 2.484794 3.801339 5.866140 4.405723 6.598342 5.978909 5.257053 6.004882 1.769233 0.000000 5.709377 8.017741 4.840872 2.130446 2.581483 2.771687 6.882247 7.383613 8.054807 5.638078 7.023254 3.948671 1.099482 2.713023 2.162575 3.289941 5.246843 6.285057 6.643041 8.071708 8.389715 7.614577 8.256706 8.986834 4.504933 4.282520 0.000000 4.980827 8.172228 4.873759 2.111762 2.640740 3.402716 6.637862 6.917316 7.755188 5.287530 7.141397 3.959337 1.097351 3.365745 2.146892 3.837300 5.682931 6.720192 6.234638 7.990105 7.983422 6.902925 7.737049 8.714675 4.127658 4.616218 1.768976 0.000000 5.161471 7.730030 3.835490 2.144147 2.713072 3.357262 6.292121 7.402874 6.830531 4.958648 6.544890 2.497183 3.381807 1.093729 3.816640 2.082102 4.269989 5.592922 7.403790 6.231985 8.365992 7.573930 6.968796 7.872492 2.770508 1.915185 3.746035 4.226561 0.000000 5.763909 7.687936 4.181904 2.135936 2.583593 2.781665 6.628172 7.612282 7.478035 5.403584 6.602532 3.093865 2.725080 1.099212 3.301952 2.165837 4.298032 5.514347 7.284463 7.018818 8.559589 7.944894 7.783437 8.448983 3.788345 2.715757 2.566690 3.733553 1.775337 0.000000 6.487367 10.095687 6.314811 2.766883 4.091639 2.107587 8.382776 8.878417 9.237109 6.890756 8.960927 5.011569 2.171345 3.300936 1.097351 2.716629 7.150668 8.375223 8.434464 9.202402 9.969955 8.756563 9.099528 10.288016 4.908428 5.312596 3.071958 2.451800 4.070333 4.008153 0.000000 7.304405 10.322053 6.868990 3.404183 4.504258 2.092101 8.922451 9.337411 9.980036 7.537825 9.279209 5.719192 2.156097 3.832449 1.095507 3.351207 7.479986 8.607415 8.637178 9.996004 10.396634 9.360939 9.989782 10.975579 5.915015 6.004960 2.448113 2.483065 4.846896 4.091419 1.763073 0.000000 7.377575 9.911470 6.129295 3.404860 4.505264 2.091018 8.609570 9.636031 9.228546 7.257768 8.768177 4.790418 3.832491 2.157264 3.350548 1.095631 6.425421 7.706040 9.443621 8.615396 10.624688 9.801716 9.358646 10.264944 5.035646 4.273671 4.077900 4.865222 2.407342 2.448297 3.713705 4.165214 0.000000 6.538796 9.839850 5.827967 2.768070 4.093053 2.106979 8.179556 9.073475 8.743440 6.703774 8.639006 4.371707 3.301474 2.172751 2.716371 1.097563 6.489412 7.816779 8.951615 8.299007 10.117632 9.049330 8.677167 9.826626 4.262475 4.155979 3.998792 4.098009 2.381960 3.074522 2.564795 3.713731 1.763274 0.000000 2.854965 5.909511 2.556728 2.017023 1.019889 4.753466 4.278148 4.747333 5.398067 2.925515 4.820455 2.026415 2.555467 3.248200 3.995713 4.470257 3.509319 4.503476 4.305527 5.655701 5.813538 4.852546 5.481347 6.352965 2.382509 2.981585 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S 1.13246 0.85919 0.97124 0.85219 1.29080 1.06568 1.04344 0.40005 0.30819 0.27569 1.13246 0.85919 0.97307 0.84722 1.09782 1.12219 1.17523 0.25281 0.38256 0.34742 1.15914 0.83099 0.82516 0.68815 0.99217 1.07409 1.05093 0.09488 0.24203 0.18654 1.15949 0.83067 0.84709 0.77812 0.82590 0.93485 1.22076 0.03007 0.05781 0.38378 1.15948 0.83070 0.85437 0.78330 0.84289 0.96238 1.20838 0.05106 0.10822 0.44731 1.15936 0.83098 0.83894 0.74711 0.93201 0.90834 1.21166 0.12521 0.05360 0.45755 1.17426 0.81374 0.72326 0.55473 0.85214 0.90171 0.87919 0.00580 -0.01896 -0.02828 1.17424 0.81418 0.72345 0.63885 0.92040 0.84323 0.92005 0.17165 0.09020 0.14545 1.17425 0.81410 0.72579 0.63450 0.91141 0.87308 0.89358 0.18767 0.05625 0.18115 1.17449 0.81384 0.78644 0.29451 0.91072 0.78536 0.80395 0.11026 0.13728 0.11390 1.17453 0.81375 0.78677 0.35624 0.85388 0.78653 0.86312 0.05131 0.11326 0.06562 1.17427 0.81418 0.74215 0.65335 0.75535 0.93386 0.95506 0.05389 0.13190 0.19693 1.17428 0.81415 0.73653 0.59859 0.86531 0.87362 0.91932 0.08389 0.12420 0.18446 1.17425 0.81416 0.73456 0.59978 0.89030 0.82749 0.94799 0.07802 0.08071 0.17686 1.17427 0.81423 0.73237 0.61714 0.88231 0.83312 0.94124 0.13722 0.09863 0.20680 1.17427 0.81420 0.73134 0.62463 0.85817 0.88452 0.91288 0.11402 0.14710 0.19287 1.17436 0.81407 0.77067 0.40219 0.98034 0.82083 0.81307 0.07427 0.15267 0.08275 1.17427 0.81401 0.74433 0.54117 0.90724 0.85856 0.90065 0.01312 0.21048 0.19907 1.17418 0.81429 0.72306 0.69258 0.91418 0.91469 0.90723 0.20840 0.20033 0.18846 1.17417 0.81429 0.72119 0.70193 0.92245 0.88219 0.93503 0.21838 0.13740 0.23609 0.51395 0.24855 0.51433 0.25027 0.51520 0.24159 0.51459 0.24066 0.51253 0.22121 0.52350 0.24708 0.51419 0.26734 0.51907 0.27158 0.52414 0.27595 0.51383 0.27043 0.51984 0.28166 0.51939 0.26000 0.51980 0.26198 0.51956 0.28355 0.50759 0.19697 0.51839 0.23777 0.51228 0.22475 0.51543 0.23942 0.51720 0.26159 0.51518 0.26430 0.51815 0.25359 0.51587 0.23974 0.51500 0.25683 0.51413 0.21950 -4.1985 2.0118 -1.4856 4.8869 -121.3792 -113.4616 -130.6794 0.8235 -3.2192 -3.1050 0.4609 8.3785 -8.8393 0.8235 -3.2192 -3.1050 -148.8705 0.6165 6.9743 -8.5278 -11.9599 -92.9072 7.0184 13.6647 12.4843 4.0271 -7693.8473 -1230.5930 -803.9799 25.4426 28.7082 -0.5448 34.5469 10.6336 25.9102 -1453.9326 -1628.5553 -335.8163 -39.5355 11.3150 22.5874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871192 0.000000 2.324434 4.178923 0.000000 4.836599 6.691925 3.232541 0.000000 3.554711 6.311386 2.456106 1.428999 0.000000 7.646606 8.728137 5.949825 2.859708 4.208791 0.000000 2.450210 2.441739 2.541131 5.493344 4.667644 8.025345 0.000000 2.980272 2.985227 3.594618 6.020659 5.167061 8.390166 1.573413 0.000000 2.978997 2.966849 3.618241 6.792391 5.864598 9.425756 1.570080 2.546947 0.000000 1.265624 3.789707 1.415803 4.391575 3.361465 7.129366 1.539878 2.508866 2.517222 0.000000 3.799845 1.273490 2.905480 5.530860 5.080180 7.745966 1.552324 2.530839 2.535067 2.625501 0.000000 2.782099 5.676632 1.502075 2.448249 1.442735 5.284484 3.920178 4.791059 4.874392 2.510467 4.403448 0.000000 5.930786 8.113498 4.463449 1.494924 2.433633 2.456914 6.864284 7.444672 8.067452 5.646080 6.936355 3.353272 0.000000 5.468555 6.730392 3.993692 1.492259 2.413135 2.458445 5.796212 5.997025 7.261264 4.953690 5.709787 3.600757 2.468473 0.000000 7.241906 8.713980 5.498349 2.482774 3.774019 1.476751 7.834293 8.431470 9.094875 6.780992 7.633938 4.615267 1.541412 2.904579 0.000000 6.867558 7.448028 5.122198 2.476773 3.757467 1.478372 6.920006 7.191258 8.388659 6.216155 6.542789 4.792604 2.900341 1.540389 2.450875 0.000000 3.604030 3.633042 1.395657 3.354993 3.161723 5.660286 2.900750 4.006807 4.049643 2.461862 2.464300 2.494955 4.633786 3.917677 5.309285 4.696152 0.000000 4.184610 2.397937 2.446158 4.549106 4.402087 6.588514 2.581350 3.635990 3.670154 2.920456 1.457321 3.790167 5.887886 4.809860 6.417684 5.447337 1.374818 0.000000 3.575668 3.633319 3.713690 5.314162 4.654444 7.378063 2.624517 1.543302 3.963998 3.061336 3.103285 4.712985 6.761836 4.958777 7.644204 6.116387 3.984888 3.756944 0.000000 3.573243 3.601053 3.759787 6.967890 6.121323 9.609185 2.619467 3.963212 1.542771 3.074753 3.109126 4.884935 8.097286 7.682658 9.072792 8.702457 4.071897 3.823395 5.233405 0.000000 3.978102 2.635579 4.488266 6.960569 6.198773 9.215321 2.163217 1.105702 2.720149 3.449040 2.690809 5.787468 8.413364 6.856922 9.314329 7.943321 4.680114 4.007165 2.183873 4.178078 0.000000 2.674427 3.966589 3.994973 6.415938 5.372333 8.904866 2.175048 1.105807 2.703408 2.704697 3.474661 4.982096 7.758852 6.480163 8.885600 7.798911 4.706055 4.543641 2.183759 4.155888 1.793032 0.000000 2.675563 3.953834 4.016980 7.104452 6.009131 9.831040 2.174340 2.704948 1.105655 2.714239 3.478437 5.059562 8.324711 7.599497 9.481727 8.852283 4.741989 4.570532 4.158217 2.183221 3.002258 2.391075 0.000000 3.977745 2.614562 4.505794 7.606500 6.763877 10.123212 2.160875 2.721233 1.105621 3.454847 2.693543 5.853000 8.942902 7.935595 9.890147 8.991711 4.714095 4.035465 4.179689 2.182006 2.426307 3.003205 1.793010 0.000000 2.288092 6.125855 2.091950 3.341709 2.086344 6.159357 4.059242 4.868062 4.770162 2.527654 4.870972 1.101872 4.050795 4.457559 5.445930 5.749198 3.352600 4.528939 4.984330 4.785594 5.901882 4.817036 4.726480 5.825184 0.000000 3.677748 6.088000 2.103778 2.602105 2.119582 5.196523 4.591388 5.657957 5.414290 3.300227 4.840537 1.107659 3.185924 3.965901 4.284684 4.883922 2.651952 3.997531 5.640566 5.125094 6.585238 5.923595 5.707911 6.386527 1.811222 0.000000 6.207482 8.803804 5.089318 2.161838 2.750202 2.734853 7.386444 7.795413 8.603753 6.109216 7.618430 3.889212 1.116952 2.763873 2.178115 3.329602 5.448794 6.693815 7.025168 8.751334 8.807726 7.996894 8.742328 9.497072 4.381323 3.928912 0.000000 5.827501 8.275335 4.406808 2.120583 2.649121 3.419263 6.920718 7.679008 7.962250 5.611947 7.058479 3.138324 1.105296 3.412865 2.184694 3.886399 4.680379 6.012288 7.202523 7.808533 8.662369 7.936309 8.196154 8.901990 3.711160 2.697973 1.805961 0.000000 4.983374 5.774409 3.544098 2.109907 2.604756 3.424378 4.969648 5.061093 6.493510 4.342413 4.822541 3.565945 3.407200 1.103172 3.890888 2.191044 3.376371 4.050362 3.960157 7.048670 5.858619 5.634452 6.877859 7.076742 4.425850 4.092656 3.761297 4.216790 0.000000 5.749931 7.483714 4.665194 2.160595 2.734776 2.731221 6.357897 6.356874 7.818127 5.446938 6.465532 4.118069 2.763095 1.115597 3.328533 2.175045 4.825298 5.720917 5.217867 8.353498 7.259517 6.701902 8.024106 8.510211 4.781750 4.616057 2.588965 3.767981 1.802652 0.000000 7.286580 8.315524 5.315716 2.757877 4.054602 2.171707 7.642860 8.399262 8.839715 6.684756 7.278247 4.595862 2.166916 3.336684 1.118525 2.760850 4.911656 5.957473 7.729476 8.679629 9.219318 8.939206 9.331145 9.602537 5.517737 4.071223 3.089242 2.457844 4.130608 4.033765 0.000000 8.076357 9.784786 6.434702 3.436794 4.593227 2.118125 8.834812 9.447156 10.049470 7.708427 8.686488 5.414451 2.173491 3.893281 1.105142 3.402399 6.322277 7.468235 8.672529 9.966593 10.357287 9.847214 10.393750 10.883062 6.136540 5.009621 2.469369 2.540571 4.929275 4.124831 1.800937 0.000000 7.494233 7.778265 5.877288 3.430715 4.571916 2.118469 7.405193 7.476170 8.930295 6.840971 6.986918 5.675680 3.890058 2.171349 3.401251 1.104865 5.423279 5.995433 6.245913 9.381989 8.156816 8.109525 9.390758 9.446842 6.598286 5.880600 4.127647 4.926135 2.547689 2.466737 3.770255 4.223547 0.000000 6.890326 6.888193 4.899762 2.750326 4.036660 2.171876 6.640642 7.070619 8.064343 6.073513 6.046695 4.782837 3.329272 2.167484 2.758958 1.118227 4.196381 4.824537 6.119346 8.266721 7.739515 7.789262 8.649666 8.614414 5.833267 4.731207 4.031860 4.120777 2.468820 3.087690 2.597564 3.770081 1.800863 0.000000 3.724346 7.059295 3.234977 2.114597 1.028374 4.543966 5.223271 5.533160 6.360912 3.854912 5.839741 2.131542 2.702591 2.855079 4.162173 4.259892 4.117536 5.312753 4.979479 6.709846 6.610669 5.559508 6.338446 7.285431 2.302144 2.858492 2.595206 2.930748 3.155829 2.765673 4.655116 4.828681 4.975823 4.746413 0.000000 4.420127 4.552094 2.096454 2.826328 3.054117 4.865658 3.992384 5.042575 5.107409 3.402117 3.471329 2.587316 3.938434 3.514232 4.416204 4.039015 1.094747 2.162909 4.840406 4.977206 5.728338 5.727789 5.783113 5.781687 3.613136 2.393032 4.880246 3.976954 3.223343 4.528506 3.901044 5.414471 4.881300 3.439049 4.079502 0.000000 5.276156 2.670092 3.427785 5.025653 5.148345 6.670976 3.574156 4.514487 4.552149 4.012815 2.200432 4.641018 6.293972 5.165033 6.574843 5.506213 2.147306 1.093032 4.515607 4.591430 4.719492 5.496489 5.526511 4.752348 5.474320 4.688619 7.174923 6.463206 4.433357 6.157783 5.992548 7.625530 5.992057 4.713438 6.107927 2.508125 0.000000 4.286740 3.191590 3.828319 5.210905 4.830704 7.020560 2.908584 2.203363 4.335403 3.495051 2.792509 4.927021 6.695007 4.718995 7.378687 5.657609 3.700446 3.250585 1.105269 5.464465 2.539531 3.111968 4.772661 4.441421 5.411617 5.722780 7.070774 7.199072 3.637125 5.134902 7.370261 8.449858 5.723335 5.525118 5.320343 4.470336 3.800163 0.000000 3.106519 4.349645 3.215636 4.435251 3.690212 6.588031 2.909727 2.205974 4.321666 2.749383 3.543075 3.929683 5.830575 4.132019 6.808403 5.433140 3.712031 3.875521 1.106065 5.440285 3.114265 2.550666 4.413791 4.780728 4.185559 4.926418 6.012059 6.285971 3.242579 4.293291 6.994683 7.795775 5.638297 5.573746 3.921146 4.447267 4.714007 1.792585 0.000000 4.354141 4.406971 4.771434 6.123101 5.466408 8.008504 3.570209 2.184962 4.731546 4.044859 4.083315 5.665678 7.529948 5.600848 8.403926 6.740903 5.077426 4.813107 1.105053 6.116284 2.525579 2.516650 4.782599 4.812538 5.860195 6.640667 7.675577 8.043298 4.617379 5.691138 8.577871 9.410926 6.722683 6.846104 5.649177 5.898168 5.501270 1.783443 1.783008 0.000000 3.103319 4.328063 3.278158 6.388260 5.482424 9.100626 2.908840 4.322640 2.204586 2.768815 3.555825 4.147510 7.393213 7.270268 8.440202 8.328635 3.818576 3.952260 5.443769 1.105986 4.780699 4.410149 2.545752 3.112130 3.941183 4.310735 8.028457 7.002399 6.770624 7.913359 8.076302 9.268826 9.095058 7.951330 6.031695 4.611407 4.799775 5.739599 5.425230 6.379565 0.000000 4.277780 3.152745 3.864955 6.945813 6.303490 9.419246 2.899208 4.331872 2.203250 3.499440 2.794718 5.088608 8.086732 7.623909 8.900720 8.480159 3.788167 3.322878 5.460004 1.105154 4.439997 4.768249 3.111750 2.541278 5.210872 5.180081 8.847646 7.820803 6.975226 8.408423 8.392975 9.818595 9.156064 7.916825 7.022567 4.614355 3.887454 5.467677 5.728124 6.401234 1.792913 0.000000 4.357850 4.367070 4.821271 8.022900 7.128835 10.688291 3.566387 4.732509 2.185875 4.062023 4.086496 5.858817 9.108822 8.769089 10.110045 9.802374 5.167431 4.879099 6.117783 1.105018 4.810630 4.784268 2.520529 2.522077 5.642639 6.066579 9.745170 8.761834 8.140342 9.416241 9.705359 10.976270 10.486107 9.363675 7.662409 6.046176 5.579393 6.404585 6.379821 6.916537 1.781746 1.783074 0.000000 8.632590 9.412092 6.858931 3.848416 5.221912 1.026852 8.889183 9.253546 10.298209 8.063236 8.495307 6.249827 3.377110 3.378368 2.104605 2.106906 6.445877 7.286126 8.205353 10.453954 10.029816 9.819201 10.752920 10.955925 7.149538 6.090403 3.635446 4.244613 4.251562 3.631216 2.575153 2.407614 2.408222 2.576723 5.569674 5.595610 7.241712 7.764215 7.470842 8.810815 9.972896 10.195343 11.536206 0.000000 0.6712589 0.1738122 0.1655596 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12598 LenP2D= 39933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.28D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -915.597888824828 -915.732224416861 -0.134335592033 -915.816736011042 -0.084511594181 -915.191331229804 0.625404781238 -916.012646976203 -0.821315746398 -916.048074158692 -0.035427182489 -916.056011866273 -0.007937707581 -916.056615036927 -0.000603170654 -916.056659507170 -0.000044470243 -916.056668872444 -0.000009365274 -916.056823266206 -0.000154393761 -916.056823498447 -0.000000232241 -916.056823503982 -0.000000005535 -916.056823672329 -0.000000168347 -916.056823691637 -0.000000019308 -916.056823692414 -0.000000000777 -916.056823692520 -0.000000000106 -916.056823692562 -0.000000000042 -916.056823692567 -0.000000000005 -916.056823693 19 9.130504544531e+02 -5.471729950424e+03 1.974437978328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65180044e+00 7.91512093e-01 -5.84470654e-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 8 8 7 7 7 7 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 -0.021620827 -0.020795478 -0.028247886 0.053322125 -0.012308384 0.020121640 -0.010136308 0.000281742 -0.010233914 -0.021986976 -0.000994576 -0.016446376 0.013003252 0.013578023 0.023138626 -0.000049438 0.002203232 0.012291843 0.004541854 -0.015691792 0.000592300 0.002532684 -0.005409924 -0.002348058 0.000276098 0.007530087 -0.005061647 0.026437156 0.016678198 0.020979154 -0.040779657 0.023148783 0.000626917 0.021782881 -0.003993238 -0.013375387 -0.010651690 -0.003796192 -0.000747854 -0.020608543 0.008437596 -0.005006333 -0.000771294 -0.005967855 0.001512313 -0.002893439 0.001275966 0.003778168 -0.024212736 0.009750132 0.007402709 0.030380585 -0.009551249 0.002250030 -0.000588339 -0.014318069 0.006978192 0.009278350 0.019665417 -0.015596227 0.004409849 0.005882185 0.001659388 -0.003016280 0.001995748 -0.006144972 -0.002556140 -0.006433082 -0.003119701 0.004539430 -0.004083972 0.004968026 0.000492270 0.000185234 -0.010036859 -0.007698419 0.000321003 0.005493396 0.001091823 0.002692407 0.010063599 0.003736287 -0.004792669 -0.003333837 0.007607759 0.001213516 -0.003760825 0.001774338 0.000678974 0.010854774 0.004305599 -0.006432870 -0.012933892 -0.001841982 -0.004995602 0.004581025 -0.000124470 0.006608676 0.002748702 0.005749040 0.000815590 -0.014167123 0.002312635 -0.010533646 -0.003972773 -0.008322720 0.001196466 -0.001352917 0.002052541 0.002321621 0.004982466 0.001546054 0.003180027 0.005700252 -0.007331952 -0.000570172 -0.001750406 0.000922451 -0.007095427 0.001373185 -0.007487543 0.000161737 0.001243719 -0.001130428 0.001476445 0.006269001 0.002338996 0.005009041 -0.005232429 -0.010624875 0.001476349 0.003259992 0.053322125 0.011424990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.100062125152 -916.100128116860 -0.000065991709 -916.100127962140 0.000000154721 -916.100276375011 -0.000148412871 -916.100276748636 -0.000000373626 -916.100276618994 0.000000129642 -916.100277020773 -0.000000401778 -916.100277049364 -0.000000028592 -916.100277051319 -0.000000001955 -916.100277051544 -0.000000000225 -916.100277051619 -0.000000000075 -916.100277051618 0.000000000000 -916.100277052 12 9.116033513145e+02 -5.470690816848e+03 1.975162050195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 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 -18.750159 -18.736301 -14.056116 -14.032692 -14.021765 -13.990385 -10.011591 -9.974653 -9.974135 -9.964247 -9.931895 -9.930509 -9.928611 -9.924520 -9.924334 -9.905763 -9.894127 -9.892900 -9.878004 -9.877786 -0.966176 -0.929213 -0.915578 -0.880359 -0.835986 -0.767022 -0.742665 -0.709673 -0.700577 -0.675633 -0.649336 -0.633869 -0.603632 -0.593559 -0.585613 -0.538017 -0.533594 -0.522731 -0.518286 -0.490762 -0.475691 -0.467202 -0.458747 -0.443240 -0.420722 -0.416101 -0.410614 -0.406535 -0.402916 -0.392873 -0.389539 -0.381053 -0.365120 -0.363403 -0.362134 -0.355901 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S 1.13251 0.85916 0.97216 0.86550 1.28435 1.03732 1.05615 0.44072 0.25813 0.33934 1.13254 0.85914 0.97503 0.86464 1.15409 1.19506 1.01489 0.33308 0.38275 0.32090 1.15926 0.83090 0.83144 0.70539 0.98803 1.01064 1.07533 0.07700 0.14001 0.31625 1.15950 0.83075 0.84051 0.77413 0.89636 1.16306 0.90628 0.08115 0.36227 0.06293 1.15917 0.83127 0.82126 0.69253 1.00515 0.92444 1.14938 0.22721 0.13560 0.35505 1.15934 0.83109 0.83198 0.74602 0.93323 1.21393 0.90140 0.13512 0.46969 0.07582 1.17436 0.81380 0.72155 0.59048 0.85863 0.86891 0.86315 0.03625 -0.00689 -0.00542 1.17432 0.81417 0.72458 0.65319 0.89269 0.88448 0.86825 0.14241 0.14483 0.09773 1.17432 0.81417 0.72455 0.65121 0.85264 0.91749 0.87756 0.14761 0.14517 0.09225 1.17458 0.81380 0.78987 0.31934 0.85592 0.82020 0.78559 0.07644 0.07941 0.15047 1.17460 0.81381 0.78515 0.35828 0.87282 0.85009 0.74950 0.00142 0.07342 0.14601 1.17434 0.81424 0.74034 0.64042 0.81271 0.94498 0.85571 0.07796 0.20891 0.12119 1.17437 0.81414 0.73729 0.60212 0.80720 0.91657 0.89934 0.05290 0.18599 0.15420 1.17436 0.81413 0.73795 0.60137 0.93729 0.91018 0.77734 0.14602 0.16600 0.05624 1.17433 0.81425 0.73215 0.62506 0.92428 0.90826 0.79784 0.18310 0.18291 0.06494 1.17433 0.81425 0.73191 0.62503 0.80961 0.91481 0.90639 0.07885 0.18895 0.16958 1.17445 0.81409 0.77197 0.45965 0.96688 0.80792 0.79597 0.11389 0.05469 0.14190 1.17430 0.81407 0.74249 0.55818 0.88599 0.90677 0.85399 0.03103 0.19437 0.20658 1.17423 0.81434 0.72102 0.70909 0.88999 0.92125 0.89912 0.17939 0.22460 0.18858 1.17423 0.81434 0.72152 0.70588 0.92051 0.89984 0.88936 0.22658 0.19084 0.17521 0.51050 0.25552 0.51139 0.26213 0.51144 0.26263 0.51026 0.25525 0.50642 0.23295 0.51362 0.25793 0.50967 0.29350 0.51515 0.27513 0.51347 0.25991 0.51087 0.28892 0.51070 0.29925 0.51465 0.27046 0.51472 0.26911 0.51089 0.29663 0.49524 0.23122 0.51156 0.22424 0.50872 0.23631 0.51085 0.26112 0.51112 0.25943 0.51051 0.27050 0.51182 0.26603 0.51080 0.25841 0.51048 0.26947 0.50568 0.22117 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 O O N N N N 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 -0.245336 -0.232114 -0.134239 -0.076941 -0.301077 -0.297611 0.085166 -0.396645 -0.396989 0.134369 0.174893 -0.390791 -0.344136 -0.320893 -0.407113 -0.413720 -0.101424 -0.367753 -0.721602 -0.718303 0.233984 0.226476 0.225933 0.234490 0.260624 0.228454 0.196828 0.209723 0.226624 0.200217 0.190044 0.214894 0.216170 0.192488 0.273541 0.264196 0.254975 0.228024 0.229455 0.218989 0.222143 0.230792 0.220049 0.273146 0.00000 -2.39985499e+00 5.20647830e-02 -5.07263651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0998 0.1323 -1.2893 6.2360 -118.4256 -125.8442 -119.9457 -10.0013 -2.7340 -5.0663 2.9796 -4.4391 1.4595 -10.0013 -2.7340 -5.0663 -62.6613 -20.2261 40.6416 -25.4010 -1.5836 -10.2907 -23.3146 -6.9221 13.7039 -37.2178 -6606.1763 -993.6055 -1322.6516 -477.1179 80.5311 -142.5022 -28.7243 184.2456 -32.2285 -1395.0842 -1340.3321 -413.0012 -22.3508 68.8402 -68.4757 0 -916.1002771 3.714E-9 2.217E-5 2.2152513,-3.3003332,1.085082,-7.4356928,-2.0326951,-3.7666687 C01 [X(C14H24N4O2)] -2.399855 0.0520648 -0.5072637 @ 0.000006613 0.000002433 0.000008703 -0.000019047 -0.000012212 -0.000016900 0.000020227 0.000003597 -0.000016703 -0.000042320 0.000007753 -0.000027974 0.000038320 -0.000002528 0.000151213 -0.000008958 0.000004465 -0.000008192 -0.000018687 -0.000044676 0.000071350 0.000028320 0.000031316 -0.000043406 -0.000012138 0.000021480 -0.000027348 -0.000047695 0.000003105 -0.000021337 0.000026092 0.000029333 -0.000019198 0.000014518 -0.000003071 -0.000057182 0.000048655 -0.000000915 0.000015939 0.000043233 0.000002880 0.000014067 -0.000022492 0.000010788 0.000007285 0.000015359 -0.000007139 -0.000004459 -0.000008583 0.000015426 0.000035987 -0.000002379 -0.000014629 -0.000017619 -0.000007881 0.000001771 -0.000007803 -0.000000337 -0.000004962 -0.000005064 0.000000742 -0.000002931 0.000004788 0.000004426 0.000003749 0.000008263 -0.000001380 -0.000005876 0.000008953 0.000005168 -0.000008920 0.000000221 0.000006270 0.000004264 0.000015071 -0.000001891 -0.000000589 -0.000010341 -0.000009058 -0.000004338 -0.000000484 -0.000009880 -0.000008246 0.000002257 -0.000014612 0.000007593 -0.000018042 -0.000014228 -0.000005860 0.000008923 0.000009748 -0.000014417 -0.000004926 0.000006394 -0.000009081 -0.000000933 0.000005759 0.000008683 -0.000002469 0.000000260 0.000000472 0.000002948 -0.000044539 -0.000020650 -0.000032220 0.000011324 -0.000005929 -0.000006723 -0.000001688 0.000006004 -0.000017724 0.000000951 0.000011925 0.000006918 0.000010088 0.000005178 0.000000649 -0.000001892 0.000012750 0.000009724 -0.000002360 -0.000003522 -0.000000633 -0.000009083 -0.000001418 -0.000012491 -0.000001758 -0.000011352 0.000003849 0.000000420 -0.000001704 0.000003063 256.17539999999985 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000133680 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-690.inp" -scrdir="/scratch/" chk=000133680-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 000133680 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 16 16 14 14 14 14 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 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 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 (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| 0.000281 0.000079 0.091906 0.025992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.383728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.8250807541 248 576 248 76 76 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 44 44 44 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 0 256.17539999999985 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871192 0.000000 2.324434 4.178924 0.000000 4.836600 6.691926 3.232541 0.000000 3.554712 6.311387 2.456106 1.428999 0.000000 7.646606 8.728138 5.949825 2.859708 4.208790 0.000000 2.450209 2.441739 2.541131 5.493344 4.667644 8.025345 0.000000 2.980272 2.985228 3.594618 6.020660 5.167062 8.390167 1.573413 0.000000 2.978997 2.966849 3.618242 6.792391 5.864599 9.425757 1.570080 2.546947 0.000000 1.265624 3.789707 1.415802 4.391575 3.361464 7.129365 1.539878 2.508867 2.517222 0.000000 3.799845 1.273490 2.905480 5.530860 5.080180 7.745966 1.552324 2.530840 2.535068 2.625501 0.000000 2.782100 5.676632 1.502075 2.448249 1.442735 5.284483 3.920178 4.791059 4.874392 2.510467 4.403447 0.000000 5.930786 8.113498 4.463449 1.494924 2.433633 2.456914 6.864284 7.444672 8.067452 5.646080 6.936354 3.353272 0.000000 5.468555 6.730393 3.993692 1.492260 2.413135 2.458445 5.796212 5.997026 7.261265 4.953690 5.709787 3.600758 2.468474 0.000000 7.241906 8.713980 5.498348 2.482774 3.774019 1.476751 7.834292 8.431470 9.094875 6.780991 7.633937 4.615267 1.541412 2.904579 0.000000 6.867559 7.448029 5.122198 2.476773 3.757467 1.478373 6.920007 7.191259 8.388660 6.216155 6.542790 4.792604 2.900341 1.540389 2.450875 0.000000 3.604031 3.633043 1.395657 3.354994 3.161722 5.660286 2.900750 4.006807 4.049642 2.461861 2.464299 2.494954 4.633787 3.917678 5.309285 4.696153 0.000000 4.184611 2.397937 2.446159 4.549106 4.402087 6.588514 2.581349 3.635990 3.670154 2.920456 1.457320 3.790167 5.887886 4.809860 6.417684 5.447338 1.374818 0.000000 3.575668 3.633319 3.713690 5.314162 4.654445 7.378063 2.624517 1.543302 3.963999 3.061337 3.103285 4.712985 6.761836 4.958777 7.644203 6.116387 3.984887 3.756943 0.000000 3.573243 3.601053 3.759788 6.967891 6.121324 9.609185 2.619468 3.963212 1.542771 3.074754 3.109126 4.884935 8.097286 7.682659 9.072792 8.702458 4.071897 3.823395 5.233406 0.000000 3.978101 2.635579 4.488266 6.960569 6.198773 9.215321 2.163217 1.105702 2.720149 3.449040 2.690809 5.787467 8.413364 6.856922 9.314329 7.943321 4.680113 4.007165 2.183873 4.178078 0.000000 2.674426 3.966588 3.994973 6.415939 5.372333 8.904867 2.175047 1.105807 2.703408 2.704697 3.474662 4.982096 7.758852 6.480164 8.885600 7.798912 4.706054 4.543641 2.183760 4.155887 1.793031 0.000000 2.675562 3.953834 4.016980 7.104452 6.009131 9.831040 2.174340 2.704948 1.105655 2.714239 3.478437 5.059562 8.324710 7.599497 9.481726 8.852284 4.741988 4.570532 4.158218 2.183221 3.002259 2.391074 0.000000 3.977745 2.614563 4.505794 7.606501 6.763878 10.123212 2.160876 2.721233 1.105621 3.454848 2.693544 5.853000 8.942903 7.935596 9.890147 8.991712 4.714095 4.035466 4.179689 2.182006 2.426307 3.003205 1.793010 0.000000 2.288092 6.125856 2.091949 3.341710 2.086345 6.159358 4.059242 4.868062 4.770162 2.527654 4.870972 1.101873 4.050795 4.457560 5.445931 5.749199 3.352600 4.528939 4.984330 4.785594 5.901881 4.817036 4.726479 5.825184 0.000000 3.677749 6.088001 2.103778 2.602106 2.119582 5.196523 4.591388 5.657957 5.414290 3.300227 4.840537 1.107659 3.185924 3.965902 4.284684 4.883923 2.651952 3.997531 5.640567 5.125094 6.585238 5.923595 5.707911 6.386528 1.811222 0.000000 6.207482 8.803804 5.089318 2.161837 2.750202 2.734852 7.386443 7.795413 8.603753 6.109215 7.618430 3.889212 1.116951 2.763873 2.178115 3.329602 5.448793 6.693815 7.025167 8.751334 8.807726 7.996894 8.742328 9.497072 4.381324 3.928912 0.000000 5.827501 8.275335 4.406808 2.120583 2.649121 3.419263 6.920717 7.679008 7.962250 5.611946 7.058478 3.138323 1.105296 3.412865 2.184695 3.886399 4.680379 6.012289 7.202523 7.808533 8.662369 7.936309 8.196154 8.901990 3.711160 2.697973 1.805961 0.000000 4.983375 5.774410 3.544098 2.109906 2.604756 3.424378 4.969648 5.061093 6.493511 4.342413 4.822541 3.565945 3.407200 1.103172 3.890887 2.191044 3.376371 4.050363 3.960157 7.048671 5.858619 5.634453 6.877859 7.076743 4.425850 4.092656 3.761296 4.216790 0.000000 5.749931 7.483715 4.665194 2.160595 2.734776 2.731221 6.357898 6.356874 7.818127 5.446937 6.465533 4.118070 2.763095 1.115598 3.328533 2.175045 4.825299 5.720917 5.217868 8.353498 7.259517 6.701902 8.024106 8.510211 4.781751 4.616057 2.588964 3.767981 1.802652 0.000000 7.286580 8.315525 5.315716 2.757877 4.054601 2.171707 7.642861 8.399263 8.839715 6.684755 7.278247 4.595862 2.166916 3.336685 1.118525 2.760850 4.911656 5.957474 7.729477 8.679630 9.219319 8.939207 9.331145 9.602538 5.517737 4.071223 3.089242 2.457844 4.130609 4.033765 0.000000 8.076357 9.784787 6.434702 3.436794 4.593227 2.118125 8.834812 9.447156 10.049470 7.708427 8.686488 5.414451 2.173492 3.893282 1.105143 3.402400 6.322278 7.468236 8.672530 9.966594 10.357287 9.847215 10.393750 10.883063 6.136541 5.009621 2.469369 2.540571 4.929275 4.124831 1.800938 0.000000 7.494233 7.778265 5.877288 3.430714 4.571916 2.118470 7.405193 7.476171 8.930295 6.840970 6.986918 5.675680 3.890058 2.171348 3.401250 1.104865 5.423279 5.995433 6.245913 9.381989 8.156816 8.109525 9.390758 9.446843 6.598287 5.880601 4.127647 4.926136 2.547689 2.466737 3.770255 4.223547 0.000000 6.890326 6.888193 4.899762 2.750326 4.036659 2.171876 6.640642 7.070619 8.064342 6.073512 6.046694 4.782836 3.329272 2.167484 2.758957 1.118227 4.196381 4.824537 6.119345 8.266721 7.739514 7.789262 8.649666 8.614414 5.833267 4.731207 4.031859 4.120777 2.468820 3.087690 2.597565 3.770082 1.800863 0.000000 3.724346 7.059295 3.234976 2.114597 1.028374 4.543966 5.223271 5.533159 6.360912 3.854911 5.839741 2.131542 2.702591 2.855079 4.162173 4.259892 4.117536 5.312753 4.979479 6.709846 6.610668 5.559508 6.338446 7.285431 2.302145 2.858492 2.595206 2.930747 3.155828 2.765673 4.655116 4.828681 4.975823 4.746413 0.000000 4.420127 4.552094 2.096454 2.826328 3.054116 4.865658 3.992383 5.042574 5.107409 3.402116 3.471328 2.587316 3.938434 3.514232 4.416203 4.039015 1.094747 2.162909 4.840406 4.977206 5.728337 5.727789 5.783113 5.781687 3.613136 2.393032 4.880246 3.976954 3.223343 4.528506 3.901044 5.414472 4.881300 3.439049 4.079502 0.000000 5.276157 2.670092 3.427786 5.025653 5.148345 6.670976 3.574156 4.514487 4.552149 4.012816 2.200432 4.641018 6.293972 5.165034 6.574843 5.506214 2.147307 1.093032 4.515607 4.591430 4.719492 5.496489 5.526512 4.752348 5.474320 4.688619 7.174923 6.463207 4.433358 6.157783 5.992549 7.625531 5.992057 4.713438 6.107927 2.508125 0.000000 4.286740 3.191590 3.828320 5.210905 4.830704 7.020560 2.908584 2.203363 4.335403 3.495051 2.792510 4.927021 6.695007 4.718995 7.378686 5.657609 3.700445 3.250585 1.105269 5.464465 2.539531 3.111968 4.772661 4.441422 5.411617 5.722780 7.070773 7.199071 3.637125 5.134902 7.370261 8.449858 5.723335 5.525118 5.320343 4.470335 3.800163 0.000000 3.106518 4.349645 3.215636 4.435251 3.690212 6.588032 2.909727 2.205974 4.321667 2.749383 3.543075 3.929683 5.830575 4.132019 6.808403 5.433140 3.712031 3.875520 1.106065 5.440286 3.114265 2.550666 4.413791 4.780728 4.185559 4.926418 6.012059 6.285971 3.242579 4.293291 6.994683 7.795775 5.638297 5.573746 3.921146 4.447266 4.714007 1.792585 0.000000 4.354140 4.406971 4.771434 6.123101 5.466408 8.008504 3.570209 2.184962 4.731546 4.044858 4.083315 5.665677 7.529948 5.600848 8.403926 6.740902 5.077425 4.813106 1.105052 6.116285 2.525579 2.516651 4.782599 4.812538 5.860195 6.640666 7.675577 8.043298 4.617378 5.691138 8.577871 9.410926 6.722683 6.846104 5.649176 5.898167 5.501269 1.783443 1.783007 0.000000 3.103319 4.328063 3.278158 6.388261 5.482423 9.100626 2.908840 4.322640 2.204585 2.768815 3.555825 4.147510 7.393213 7.270268 8.440202 8.328636 3.818576 3.952260 5.443769 1.105986 4.780699 4.410149 2.545752 3.112129 3.941182 4.310735 8.028456 7.002399 6.770624 7.913359 8.076302 9.268826 9.095059 7.951329 6.031695 4.611407 4.799775 5.739599 5.425230 6.379564 0.000000 4.277780 3.152746 3.864956 6.945813 6.303490 9.419247 2.899208 4.331872 2.203249 3.499441 2.794718 5.088608 8.086732 7.623910 8.900720 8.480160 3.788167 3.322878 5.460005 1.105154 4.439997 4.768249 3.111750 2.541278 5.210872 5.180081 8.847645 7.820803 6.975226 8.408423 8.392976 9.818596 9.156064 7.916825 7.022567 4.614355 3.887455 5.467678 5.728124 6.401235 1.792913 0.000000 4.357850 4.367070 4.821272 8.022901 7.128835 10.688291 3.566387 4.732509 2.185875 4.062023 4.086496 5.858817 9.108822 8.769090 10.110045 9.802374 5.167431 4.879098 6.117784 1.105017 4.810629 4.784267 2.520529 2.522077 5.642639 6.066579 9.745170 8.761835 8.140343 9.416241 9.705359 10.976270 10.486107 9.363674 7.662409 6.046176 5.579392 6.404585 6.379821 6.916537 1.781746 1.783073 0.000000 8.632590 9.412092 6.858930 3.848415 5.221912 1.026851 8.889182 9.253545 10.298209 8.063235 8.495307 6.249826 3.377110 3.378368 2.104605 2.106905 6.445877 7.286126 8.205352 10.453954 10.029815 9.819201 10.752919 10.955925 7.149538 6.090403 3.635446 4.244613 4.251562 3.631216 2.575153 2.407615 2.408222 2.576723 5.569674 5.595610 7.241711 7.764214 7.470842 8.810814 9.972896 10.195343 11.536206 0.000000 C14H24N4O2 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 0 256.17539999999985 AuxInfo=1/0/N:19,20,8,9,18,15,16,17,13,14,12,11,10,7,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,8.3,12.3,13.3,19.1,20.1/rA:44O1O1NNNNCCCC3C3CCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s1s3s7;s2s7;s3s5;s4;s4;s6s13;s6s14;s3;s11s17;s8;s9;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6712589 0.1738122 0.1655596 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= 14196 NPrTT= 71368 LenC2= 12598 LenP2D= 39933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.28D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -915.656672921251 -915.740200735636 -0.083527814385 -915.701830542182 0.038370193454 -914.445999730662 1.255830811520 -914.446193036221 -0.000193305559 -914.583981113631 -0.137788077411 -914.829382211183 -0.245401097552 -911.849101526679 2.980280684504 -915.852987525679 -4.003885999000 -915.780862207482 0.072125318197 -915.978213399475 -0.197351191993 -916.088816386540 -0.110602987065 -916.097158538925 -0.008342152385 -916.100053894888 -0.002895355963 -916.100218376581 -0.000164481693 -916.100234397689 -0.000016021108 -916.100235882052 -0.000001484363 -916.100236185976 -0.000000303924 -916.100236209363 -0.000000023387 -916.100236212836 -0.000000003473 -916.100236212962 -0.000000000126 -916.100236213022 -0.000000000060 -916.100236213 22 9.116036572874e+02 -5.470690976084e+03 1.975162001830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410973. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.06D+02 8.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.36D+02 2.24D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.34D-01 6.25D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.67D-04 1.19D-03. 68 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.83D-08 9.15D-06. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.16D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.81D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.462 10.709 174.638 3.206 -9.679 156.803 350.846 61.094 344.903 -1.094 -62.334 287.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4434.800S Sat Jul 8 06:18:47 2017 -18.75017 -18.73630 -14.05610 -14.03270 -14.02176 -13.99038 -10.01160 -9.97465 -9.97413 -9.96424 -9.93189 -9.93051 -9.92861 -9.92451 -9.92434 -9.90576 -9.89411 -9.89289 -9.87800 -9.87778 -0.96618 -0.92921 -0.91558 -0.88036 -0.83598 -0.76702 -0.74266 -0.70967 -0.70058 -0.67563 -0.64934 -0.63387 -0.60363 -0.59356 -0.58561 -0.53802 -0.53359 -0.52273 -0.51829 -0.49076 -0.47569 -0.46720 -0.45874 -0.44324 -0.42072 -0.41610 -0.41061 -0.40653 -0.40292 -0.39287 -0.38954 -0.38106 -0.36512 -0.36341 -0.36213 -0.35590 -0.34913 -0.34801 -0.34644 -0.33338 -0.32365 -0.31797 -0.31293 -0.31219 -0.30628 -0.29657 -0.29280 -0.28921 -0.28773 -0.26928 -0.22253 -0.20784 -0.20078 -0.19303 -0.18763 -0.17934 -0.09388 -0.03393 0.02575 0.04687 0.05526 0.07293 0.08352 0.08836 0.09001 0.09300 0.10064 0.10221 0.11065 0.11754 0.12031 0.12654 0.13161 0.13328 0.14045 0.14236 0.14575 0.15124 0.15428 0.15651 0.16025 0.16527 0.16723 0.17096 0.17249 0.17934 0.18332 0.18511 0.19197 0.19846 0.20104 0.20323 0.20512 0.20797 0.21531 0.21765 0.22108 0.22203 0.22889 0.24175 0.24886 0.26231 0.26513 0.27571 0.28165 0.28467 0.29234 0.29461 0.30213 0.31095 0.32242 0.32583 0.33430 0.33723 0.33875 0.34464 0.35741 0.36589 0.37453 0.37651 0.38256 0.39065 0.39534 0.40038 0.40756 0.41608 0.42168 0.43582 0.44734 0.44959 0.46176 0.46353 0.48606 0.48759 0.49517 0.50681 0.51031 0.51798 0.52804 0.53877 0.55358 0.56438 0.56900 0.58265 0.61683 0.62443 0.63934 0.65019 0.66067 0.67214 0.68086 0.70496 0.75397 0.75999 0.77537 0.78773 0.81028 0.82014 0.82845 0.84624 0.85370 0.86383 0.87283 0.88945 0.89686 0.91361 0.91580 0.92980 0.93733 0.94926 0.95898 0.97983 0.98945 0.99435 1.00918 1.01461 1.02714 1.05207 1.06247 1.08249 1.09421 1.09607 1.10365 1.10569 1.11533 1.11984 1.13416 1.14161 1.14509 1.16315 1.17864 1.19590 1.20060 1.21330 1.22162 1.23152 1.25810 1.31401 1.33049 1.35037 1.41668 1.43554 1.45478 1.47576 1.51572 1.58184 1.75396 1.76533 22.36934 22.48489 22.50396 22.53269 22.55098 22.55669 22.60060 22.60461 22.60765 22.64971 22.66442 22.67038 22.69664 22.71382 31.45358 31.48180 31.49310 31.53588 41.57509 41.59110 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 O O N N N N 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 -0.245119 -0.232138 -0.134207 -0.076915 -0.301126 -0.297600 0.085140 -0.396476 -0.396850 0.133813 0.175034 -0.390638 -0.343893 -0.321162 -0.407331 -0.413548 -0.101310 -0.367756 -0.721654 -0.718327 0.233965 0.226419 0.225901 0.234467 0.260583 0.228427 0.196793 0.209665 0.226648 0.200271 0.190093 0.214921 0.216157 0.192460 0.273557 0.264188 0.254965 0.228008 0.229467 0.218986 0.222147 0.230783 0.220042 0.273147 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 O O N N N N C C C C C C C C C C C C C C -0.245119 -0.232138 -0.134207 -0.076915 -0.027569 -0.024452 0.085140 0.063909 0.063518 0.133813 0.175034 0.098372 0.062565 0.105758 -0.002317 -0.004931 0.162878 -0.112791 -0.045193 -0.045355 0.00000 -2.35194251e+00 -6.19268970e-01 -3.22639928e-01 2.22462482e+02 1.07091419e+01 1.74637714e+02 3.20617583e+00 -9.67861491e+00 1.56802685e+02 -29.4623 -15.2949 -10.7861 -0.0002 0.0005 0.0006 1.9834 10.1284 27.2233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.0823 -8.8345 27.2071 33.8460 58.2762 80.9508 90.3307 95.5311 122.2924 152.1682 176.0371 184.2353 201.9687 216.0666 244.7378 277.7489 292.7705 303.2237 322.6370 341.1132 355.4009 370.8040 379.3708 386.9887 401.1602 427.4791 448.6528 455.7736 463.1858 482.3882 535.8929 576.4332 584.9773 641.9351 679.5685 687.8613 728.4506 743.7725 751.3785 782.0144 782.5173 827.9788 841.1420 855.4284 876.0689 914.1995 916.6982 940.2897 945.6710 967.7835 993.1687 1035.4373 1041.5402 1054.0372 1057.6090 1066.6924 1071.7934 1077.0381 1079.9542 1093.9273 1115.7058 1118.1376 1144.9678 1148.8625 1166.0739 1171.2082 1191.6560 1204.2581 1243.0121 1249.1868 1261.5833 1269.4794 1278.6854 1290.7967 1298.1289 1315.8960 1320.8468 1331.6150 1344.3454 1349.4895 1370.5490 1372.4839 1382.8128 1394.8766 1399.2511 1415.6608 1439.4362 1443.1318 1444.4138 1445.6840 1453.6245 1455.6159 1458.2812 1466.4847 1474.4869 1480.3604 1481.0805 1483.3832 1484.2980 1554.6621 1598.4803 1623.4306 2869.7142 2876.0045 2897.4737 2911.9641 2977.6117 2980.1449 2985.8627 3000.4919 3005.6413 3041.4040 3043.9397 3048.2049 3055.3522 3059.1822 3066.7151 3074.2945 3075.8769 3081.8082 3085.5918 3094.9799 3150.4485 3181.3289 3422.6672 3471.6804 4.0368 3.7749 4.9893 3.8301 5.3045 2.4885 2.3162 3.5576 4.1036 3.3362 4.1213 1.7353 1.3740 2.4390 1.8200 1.5879 2.1883 1.7213 2.3725 2.4709 3.2392 2.6174 3.1974 4.8394 5.7590 3.0236 3.5638 4.0979 3.2501 2.3428 1.4918 5.5706 3.8301 4.5030 1.8192 3.0129 3.6177 3.3307 1.6703 2.4743 1.6181 1.7090 1.4627 2.7373 2.6738 1.9458 2.0094 3.8427 2.1753 1.3454 2.5328 2.4802 1.5974 1.7429 1.7916 2.5250 3.8683 2.8227 1.5902 2.4440 2.7322 2.3079 2.8695 2.1120 2.7195 2.9683 1.1581 2.5176 1.5548 2.0903 1.1520 1.3697 1.4677 1.2644 1.3367 1.2656 1.3625 1.2715 1.3902 1.3215 1.2808 1.5676 1.4356 1.2098 1.2141 2.5141 1.1509 1.2614 1.2457 1.0829 1.0825 1.1152 1.0744 1.1125 1.1671 1.0489 1.0506 1.0435 1.0418 8.7842 8.7551 6.1296 1.0712 1.0697 1.0685 1.0684 1.0357 1.0359 1.0659 1.0592 1.0591 1.0932 1.0886 1.0909 1.1015 1.1010 1.0923 1.0991 1.0988 1.1028 1.1025 1.0971 1.0890 1.0978 1.0768 1.0755 0.0020 0.0002 0.0022 0.0026 0.0106 0.0096 0.0111 0.0191 0.0362 0.0455 0.0752 0.0347 0.0330 0.0671 0.0642 0.0722 0.1105 0.0932 0.1455 0.1694 0.2411 0.2120 0.2711 0.4270 0.5460 0.3255 0.4226 0.5016 0.4108 0.3212 0.2524 1.0906 0.7722 1.0933 0.4950 0.8399 1.1311 1.0856 0.5556 0.8915 0.5838 0.6903 0.6097 1.1802 1.2091 0.9581 0.9949 2.0018 1.1462 0.7424 1.4719 1.5667 1.0210 1.1409 1.1807 1.6927 2.6182 1.9292 1.0927 1.7232 2.0038 1.7001 2.2163 1.6424 2.1787 2.3990 0.9689 2.1512 1.4154 1.9218 1.0802 1.3006 1.4139 1.2413 1.3272 1.2912 1.4005 1.3284 1.4803 1.4179 1.4175 1.7398 1.6173 1.3868 1.4005 2.9685 1.4050 1.5478 1.5312 1.3335 1.3477 1.3921 1.3461 1.4096 1.4950 1.3543 1.3578 1.3529 1.3523 12.5090 13.1804 9.5181 5.1977 5.2132 5.2851 5.3376 5.4105 5.4208 5.5992 5.6186 5.6372 5.9578 5.9426 5.9722 6.0584 6.0709 6.0523 6.1202 6.1252 6.1709 6.1845 6.1916 6.3680 6.5461 7.4319 7.6376 2.9322 0.0262 0.5185 2.8303 7.9641 0.6036 0.0907 1.1501 4.3889 0.3903 1.6906 0.9581 0.4748 6.2607 14.6145 0.2114 3.3447 13.7624 11.9262 33.4180 4.2358 7.7270 14.1977 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