Gaussian 09 GINC-KIMIK2032 CBGUSER 000213484 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.6363999999998 0 1 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27374.inp" -scrdir="/scratch/" chk=000213484.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213484 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 17 12 14 14 6 7 13 14 15 36 8 10 22 9 11 23 9 24 25 26 27 12 28 29 12 30 31 32 33 34 35 16 17 18 19 20 21 37 38 39 40 21 41 42 1.7246 1.4841 1.3783 1.2136 1.5081 1.5072 1.4883 1.4033 1.4373 1.0279 1.5585 1.5438 1.1091 1.5585 1.5452 1.1092 1.5431 1.1004 1.1006 1.1008 1.0998 1.5333 1.1053 1.1111 1.5334 1.1127 1.1028 1.1104 1.1023 1.1021 1.0996 1.4166 1.409 1.4051 1.4881 1.3931 1.3954 1.0904 1.0958 1.1002 1.11 1.3981 1.0896 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 14 14 15 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 9 9 24 7 7 7 8 8 26 6 6 6 12 12 28 7 7 7 12 12 30 2 2 2 10 10 11 4 4 4 33 33 34 2 2 3 5 5 16 15 15 18 1 1 15 16 16 21 16 16 16 38 38 39 17 17 21 18 18 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 7 13 13 15 36 36 8 10 22 10 22 22 9 11 23 11 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 32 11 32 32 33 34 35 34 35 35 3 5 5 16 17 17 18 19 19 15 20 20 21 37 37 38 39 40 39 40 40 21 41 41 20 42 42 116.8278 101.4675 113.2325 113.2097 121.4161 117.0477 116.3914 105.8097 105.4835 111.6804 111.2793 112.0705 110.2537 105.8329 105.5948 111.6935 111.2675 112.078 110.1233 104.7237 111.7639 110.7931 111.9939 111.3755 106.3005 104.6933 110.7401 111.9135 111.3254 111.9593 106.318 110.9411 110.917 109.0738 110.3358 109.1279 106.3144 110.8357 109.1913 110.8844 108.8844 110.7275 106.179 107.424 102.1793 107.4125 114.4176 111.9382 112.6178 108.6873 108.7627 115.2204 107.0004 108.4156 108.4543 123.873 107.1943 128.8193 121.3369 119.5636 119.043 118.5885 121.3685 120.0429 119.536 118.5692 121.8944 121.3847 119.1495 119.4658 113.2381 111.8201 110.2973 107.5821 107.2976 106.2577 118.7512 120.4494 120.7978 120.3333 119.9665 119.7002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 14 14 14 12 12 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 15 15 36 36 14 14 36 36 4 4 4 10 10 10 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 9 9 9 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 17 17 5 5 16 16 15 15 19 19 15 15 15 18 18 18 1 1 15 15 16 16 37 37 17 17 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 32 3 5 8 10 22 8 10 22 9 11 23 9 11 23 33 34 35 33 34 35 2 3 2 3 16 17 16 17 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 7 26 27 7 26 27 7 26 27 2 11 32 2 11 32 2 11 32 2 10 32 2 10 32 2 10 32 18 19 18 19 1 20 1 20 21 37 21 37 38 39 40 38 39 40 21 41 21 41 20 42 20 42 18 42 18 42 -82.8211 156.45 37.7633 0.3162 -176.1106 40.1967 -77.8263 162.3927 -81.4509 160.5261 40.7451 -40.2413 77.8313 -162.4692 81.4222 -160.5052 -40.8058 -64.562 179.2784 57.304 -179.3638 64.4767 -57.4978 -164.6008 19.2073 -10.8767 172.9313 -65.0955 117.6649 141.018 -36.2216 -24.9402 -146.3972 95.2515 89.1413 -32.3157 -150.6669 -146.8863 91.6567 -26.6945 59.5366 -177.4649 -60.6989 -54.7484 68.2501 -174.9839 -179.7448 -56.7464 60.0197 25.049 -95.0374 146.5276 -89.1708 150.7428 32.3078 147.0307 26.9443 -91.4907 -59.4428 60.501 177.154 54.9254 174.8692 -68.4778 179.8276 -60.2286 56.4245 -0.0527 119.6421 -121.5012 121.2529 -119.0523 -0.1955 -119.8555 -0.1607 118.696 -154.2855 -41.6221 88.0346 82.3813 -164.9552 -35.2986 -34.0822 78.5813 -151.7621 157.2562 41.5085 -87.8103 37.1293 -78.6185 152.0628 -79.2504 165.0018 35.6831 -177.5903 2.5384 -0.3366 179.792 -2.7921 176.9942 179.9047 -0.309 0.5665 -179.5392 -179.5603 0.3339 -170.5608 -48.8232 69.186 9.5696 131.3073 -110.6835 -179.4864 0.0684 0.7253 -179.7199 -0.1512 179.8668 179.9548 -0.0271 -0.4921 179.4898 179.9547 -0.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 12496 LenP2D= 39107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00380 0.00456 0.00526 0.00633 0.00979 0.01227 0.01490 0.01543 0.01571 0.01700 0.01847 0.01989 0.02059 0.02078 0.02088 0.02130 0.02135 0.02152 0.02187 0.02457 0.02933 0.03371 0.03586 0.04101 0.04205 0.04522 0.04732 0.04902 0.05096 0.05285 0.05309 0.05450 0.05811 0.05819 0.06629 0.06719 0.06858 0.06878 0.07033 0.07246 0.07363 0.07393 0.07438 0.07673 0.07795 0.08121 0.08331 0.08608 0.09319 0.09828 0.11369 0.14597 0.15142 0.15625 0.15754 0.15941 0.15994 0.15997 0.15999 0.16001 0.16009 0.16015 0.16077 0.17410 0.17807 0.21746 0.22388 0.22792 0.23905 0.24380 0.24835 0.24981 0.25015 0.25054 0.25122 0.25834 0.26421 0.26661 0.27427 0.28154 0.28514 0.28900 0.29410 0.30423 0.32334 0.32484 0.32536 0.32648 0.32693 0.32774 0.33105 0.33365 0.33436 0.33456 0.33600 0.33613 0.33620 0.33651 0.33687 0.33704 0.33716 0.33813 0.34125 0.34651 0.34767 0.34825 0.34902 0.36462 0.39582 0.41294 0.43097 0.43482 0.44235 0.45491 0.45879 0.46582 0.49903 0.53015 0.91100 RFO step: Lambda=-2.49009875D-07. 1 2 3 0.00195835 0.00000207 0.00000000 0.00000166 0.00000043 0.00000043 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 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 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 D123 D124 3.46618 2.82915 2.65462 2.37320 2.83681 2.83337 2.79993 2.62911 2.69065 1.93542 2.97499 2.93049 2.08588 2.97666 2.93149 2.08581 2.96198 2.08694 2.08697 2.08679 2.08764 2.91549 2.08862 2.08777 2.90763 2.08708 2.09000 2.08960 2.08726 2.08749 2.11039 2.70248 2.68438 2.67909 2.86097 2.65143 2.66607 2.07058 2.08428 2.08981 2.08697 2.66954 2.06603 2.06872 2.02633 1.76664 1.98665 1.98624 2.19581 2.00192 2.04969 1.83304 1.87388 1.92025 1.95756 1.96378 1.91173 1.83425 1.87499 1.92009 1.95627 1.96368 1.91112 1.81126 1.95023 1.92928 1.96446 1.93749 1.87220 1.81223 1.93025 1.95013 1.93935 1.96286 1.87029 1.92088 1.93404 1.88864 1.91704 1.90383 1.89881 1.91883 1.89200 1.93404 1.90704 1.92049 1.89082 1.92296 1.85826 1.86262 1.96193 1.91551 1.93924 1.90308 1.90365 2.00568 1.88027 1.88379 1.88358 2.18269 1.87855 2.22193 2.13724 2.07718 2.06706 2.06429 2.12160 2.09666 2.07245 2.06292 2.14779 2.13061 2.06583 2.08648 1.92938 1.93839 1.93660 1.89289 1.90375 1.86093 2.06242 2.10002 2.12069 2.09292 2.10134 2.08880 -1.47684 2.67437 0.60181 -0.06533 3.08062 0.77315 -1.31335 2.89058 -1.36501 2.83169 0.75243 -0.76916 1.31700 -2.88711 1.36928 -2.82775 -0.74867 -1.10549 3.12870 1.01153 -3.11779 1.11640 -1.00077 -3.08372 0.06236 -0.23530 2.91078 -0.95457 2.25072 2.48735 -0.59055 -0.47746 -2.59857 1.60094 1.55228 -0.56883 -2.65250 -2.56613 1.59595 -0.48772 1.07444 -3.08489 -1.00443 -0.93052 1.19333 -3.00940 -3.12403 -1.00018 1.08028 0.46828 -1.61333 2.58801 -1.56285 2.63873 0.55689 2.55745 0.47585 -1.60600 -1.08043 1.00317 3.07594 0.92596 3.00956 -1.20085 3.11793 -1.08165 0.99112 0.00580 2.08118 -2.10539 2.11737 -2.09044 0.00617 -2.06696 0.00842 2.10503 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0.00050 0.00039 0.00077 0.00068 0.00057 0.00067 0.00056 0.00067 0.00064 0.00053 0.00063 0.00046 0.00035 0.00045 0.00092 0.00076 0.00063 0.00044 0.00027 0.00014 0.00040 0.00023 0.00010 0.00055 0.00044 0.00056 0.00071 0.00059 0.00071 0.00063 0.00051 0.00064 -0.00098 -0.00070 -0.00069 -0.00085 -0.00057 -0.00057 -0.00093 -0.00066 -0.00065 -0.00020 -0.00043 -0.00012 -0.00006 -0.00029 0.00003 0.00012 -0.00011 0.00020 -0.00044 -0.00028 -0.00061 -0.00057 -0.00040 -0.00073 -0.00031 -0.00015 -0.00048 -0.00019 -0.00032 -0.00036 -0.00049 0.00008 0.00006 0.00025 0.00022 0.00030 0.00006 0.00042 0.00018 0.00265 0.00267 0.00268 0.00252 0.00254 0.00255 -0.00003 -0.00003 0.00000 0.00000 -0.00008 -0.00005 0.00016 0.00019 -0.00007 -0.00010 -0.00007 -0.00010 -0.00030 0.00035 0.00017 -0.00010 -0.00001 0.00022 0.00012 0.00023 -0.00010 0.00007 0.00004 -0.00033 0.00003 0.00003 -0.00017 0.00001 -0.00003 0.00004 -0.00004 -0.00002 -0.00002 0.00010 0.00006 0.00001 0.00017 -0.00006 0.00008 -0.00003 -0.00001 -0.00003 -0.00004 -0.00018 0.00019 0.00009 0.00003 -0.00006 -0.00009 0.00000 0.00004 -0.00007 -0.00003 -0.00001 0.00004 -0.00002 -0.00031 -0.00009 -0.00030 -0.00014 0.00016 -0.00031 -0.00003 0.00014 -0.00002 -0.00027 -0.00021 0.00029 0.00005 0.00000 0.00038 -0.00034 -0.00023 0.00011 0.00009 0.00009 0.00002 0.00015 -0.00007 -0.00015 -0.00004 -0.00009 0.00035 -0.00018 0.00010 -0.00020 0.00003 0.00007 -0.00028 0.00055 -0.00009 -0.00008 -0.00016 0.00008 0.00058 -0.00007 -0.00025 -0.00027 -0.00007 -0.00023 0.00005 -0.00018 0.00015 0.00007 0.00011 -0.00002 -0.00010 -0.00009 0.00011 0.00005 0.00007 0.00012 -0.00021 0.00009 0.00010 -0.00018 0.00009 0.00001 0.00029 -0.00031 0.00008 0.00016 -0.00024 -0.00002 -0.00007 0.00009 -0.00014 0.00017 0.00018 -0.00005 -0.00001 -0.00015 0.00020 -0.00013 -0.00007 -0.00006 0.00011 -0.00005 0.00146 0.00137 0.00132 -0.00056 -0.00096 -0.00030 -0.00012 -0.00002 0.00008 0.00027 0.00037 -0.00016 -0.00024 -0.00010 -0.00065 -0.00074 -0.00059 -0.00007 -0.00013 -0.00008 0.00035 0.00029 0.00034 0.00000 -0.00041 -0.00075 -0.00115 0.00082 0.00065 0.00162 0.00145 0.00056 0.00058 0.00051 0.00051 0.00053 0.00046 0.00064 0.00066 0.00059 0.00024 -0.00002 -0.00003 0.00020 -0.00006 -0.00007 -0.00007 -0.00032 -0.00034 0.00054 0.00030 0.00016 0.00021 -0.00002 -0.00017 0.00018 -0.00005 -0.00020 0.00074 0.00083 0.00107 0.00083 0.00093 0.00116 0.00088 0.00097 0.00121 -0.00068 -0.00027 -0.00030 -0.00063 -0.00022 -0.00025 -0.00083 -0.00042 -0.00045 0.00029 0.00030 0.00060 0.00065 0.00066 0.00096 0.00095 0.00096 0.00126 -0.00098 -0.00083 -0.00111 -0.00159 -0.00143 -0.00172 -0.00119 -0.00104 -0.00132 -0.00064 -0.00095 -0.00048 -0.00079 0.00046 0.00055 0.00030 0.00039 0.00025 0.00005 0.00053 0.00033 0.00459 0.00455 0.00458 0.00429 0.00424 0.00428 0.00006 0.00008 -0.00003 0.00000 0.00011 0.00001 0.00031 0.00021 -0.00022 -0.00012 -0.00025 -0.00015 3.46587 2.82950 2.65479 2.37310 2.83680 2.83359 2.80005 2.62935 2.69055 1.93549 2.97502 2.93016 2.08590 2.97669 2.93132 2.08582 2.96195 2.08698 2.08694 2.08676 2.08763 2.91559 2.08868 2.08778 2.90781 2.08702 2.09007 2.08958 2.08725 2.08747 2.11035 2.70231 2.68457 2.67917 2.86100 2.65136 2.66598 2.07058 2.08432 2.08973 2.08694 2.66952 2.06607 2.06870 2.02602 1.76655 1.98635 1.98609 2.19597 2.00161 2.04966 1.83318 1.87386 1.91998 1.95735 1.96407 1.91178 1.83425 1.87537 1.91974 1.95604 1.96379 1.91121 1.81135 1.95025 1.92943 1.96438 1.93734 1.87216 1.81214 1.93059 1.94995 1.93944 1.96266 1.87031 1.92095 1.93376 1.88919 1.91695 1.90375 1.89865 1.91892 1.89258 1.93397 1.90679 1.92022 1.89075 1.92273 1.85831 1.86244 1.96208 1.91558 1.93935 1.90306 1.90355 2.00559 1.88038 1.88384 1.88364 2.18281 1.87834 2.22203 2.13734 2.07700 2.06715 2.06431 2.12189 2.09634 2.07253 2.06308 2.14755 2.13058 2.06576 2.08656 1.92924 1.93856 1.93677 1.89284 1.90374 1.86078 2.06262 2.09989 2.12062 2.09285 2.10145 2.08875 -1.47538 2.67574 0.60313 -0.06589 3.07967 0.77285 -1.31346 2.89057 -1.36492 2.83195 0.75280 -0.76932 1.31675 -2.88721 1.36863 -2.82848 -0.74927 -1.10555 3.12857 1.01145 -3.11743 1.11669 -1.00043 -3.08372 0.06195 -0.23605 2.90962 -0.95375 2.25137 2.48896 -0.58910 -0.47690 -2.59799 1.60145 1.55279 -0.56830 -2.65204 -2.56549 1.59661 -0.48713 1.07468 -3.08491 -1.00447 -0.93033 1.19327 -3.00947 -3.12410 -1.00050 1.07994 0.46882 -1.61303 2.58816 -1.56264 2.63871 0.55671 2.55763 0.47579 -1.60620 -1.07969 1.00400 3.07701 0.92679 3.01049 -1.19969 3.11881 -1.08068 0.99233 0.00513 2.08091 -2.10569 2.11674 -2.09066 0.00592 -2.06779 0.00799 2.10457 -2.87391 -0.80442 1.36348 1.27570 -2.93799 -0.77010 -0.80369 1.26581 -2.84948 2.91189 0.80491 -1.34977 0.83690 -1.27008 2.85842 -1.23664 2.93956 0.78488 -3.13247 -0.02941 -0.05406 3.04899 -0.01886 3.11521 -3.09950 0.03458 0.03429 -3.13292 -3.06934 0.04663 -2.83728 -0.73531 1.33138 0.26508 2.36705 -1.84945 -3.14159 -0.01115 0.00748 3.13792 0.00797 3.13211 -3.10771 0.01643 -0.02883 3.13009 3.12406 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.007653 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.293514e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 17 12 14 14 6 7 13 14 15 36 8 10 22 9 11 23 9 24 25 26 27 12 28 29 12 30 31 32 33 34 35 16 17 18 19 20 21 37 38 39 40 21 41 42 1.8342 1.4971 1.4048 1.2558 1.5012 1.4994 1.4817 1.3913 1.4238 1.0242 1.5743 1.5507 1.1038 1.5752 1.5513 1.1038 1.5674 1.1044 1.1044 1.1043 1.1047 1.5428 1.1052 1.1048 1.5387 1.1044 1.106 1.1058 1.1045 1.1047 1.1168 1.4301 1.4205 1.4177 1.514 1.4031 1.4108 1.0957 1.103 1.1059 1.1044 1.4127 1.0933 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 6 6 7 14 14 15 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 9 9 24 7 7 7 8 8 26 6 6 6 12 12 28 7 7 7 12 12 30 2 2 2 10 10 11 4 4 4 33 33 34 2 2 3 5 5 16 15 15 18 1 1 15 16 16 21 16 16 16 38 38 39 17 17 21 18 18 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 7 13 13 15 36 36 8 10 22 10 22 22 9 11 23 11 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 32 11 32 32 33 34 35 34 35 35 3 5 5 16 17 17 18 19 19 15 20 20 21 37 37 38 39 40 39 40 40 21 41 41 20 42 42 116.0999 101.2208 113.8268 113.8031 125.8109 114.7017 117.4386 105.0254 107.3653 110.0221 112.1602 112.5161 109.5342 105.0946 107.429 110.0128 112.0861 112.5105 109.4989 103.7773 111.7401 110.5396 112.5551 111.0103 107.2689 103.8329 110.595 111.734 111.1164 112.4635 107.1595 110.0582 110.8124 108.211 109.8385 109.0816 108.7938 109.9411 108.4036 110.8122 109.2654 110.0359 108.336 110.1774 106.4705 106.7203 112.4101 109.7505 111.1102 109.0385 109.071 114.9169 107.7314 107.9332 107.9211 125.0591 107.633 127.3074 122.4548 119.0138 118.4339 118.2753 121.5587 120.1296 118.7427 118.1967 123.0592 122.0747 118.3631 119.5463 110.5453 111.0616 110.9587 108.4546 109.0768 106.6234 118.1678 120.3225 121.5065 119.9153 120.3977 119.6796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 14 14 14 12 12 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 15 15 36 36 14 14 36 36 4 4 4 10 10 10 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 9 9 9 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 17 17 5 5 16 16 15 15 19 19 15 15 15 18 18 18 1 1 15 15 16 16 37 37 17 17 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 32 3 5 8 10 22 8 10 22 9 11 23 9 11 23 33 34 35 33 34 35 2 3 2 3 16 17 16 17 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 7 26 27 7 26 27 7 26 27 2 11 32 2 11 32 2 11 32 2 10 32 2 10 32 2 10 32 18 19 18 19 1 20 1 20 21 37 21 37 38 39 40 38 39 40 21 41 21 41 20 42 20 42 18 42 18 -84.6167 153.23 34.4812 -3.7431 176.5067 44.298 -75.2492 165.6183 -78.2091 162.2437 43.1112 -44.0697 75.4585 -165.4192 78.4537 -162.0181 -42.8957 -63.3397 179.2612 57.9564 -178.6359 63.9649 -57.3399 -176.6842 3.5728 -13.4818 166.7752 -54.6926 128.957 142.5145 -33.8359 -27.3565 -148.8869 91.7273 88.939 -32.5914 -151.9772 -147.0282 91.4413 -27.9445 61.5609 -176.7512 -57.5498 -53.3151 68.3727 -172.4258 -178.9938 -57.306 61.8955 26.8303 -92.437 148.282 -89.5445 151.1882 31.9073 146.5313 27.264 -92.017 -61.9041 57.4774 176.2386 53.0536 172.4351 -68.8038 178.6445 -61.974 56.7871 0.3326 119.2427 -120.6302 121.3165 -119.7733 0.3537 -118.428 0.4822 120.6092 -164.6796 -46.1067 78.0873 73.0548 -168.3723 -44.1783 -46.1022 72.4706 -163.3353 166.8954 46.1655 -77.2724 48.0418 -72.6881 163.874 -70.7861 168.4839 45.046 -179.4404 -1.6311 -3.0697 174.7395 -1.1074 178.4572 -177.6056 1.959 1.9507 -179.5056 -175.891 2.6527 -162.827 -42.3904 76.0202 14.9422 135.3788 -106.2106 -180.0031 -0.6439 0.4301 179.7893 0.4503 179.4559 -178.0767 0.9289 -1.6394 179.3478 179.0094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.6363999999998 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.399769 0.000000 4.731601 2.288415 0.000000 7.404207 3.951912 5.443635 0.000000 2.979650 2.238823 2.361570 6.123830 0.000000 7.178213 3.763110 4.636057 1.508111 5.807297 0.000000 7.733738 3.714218 5.253589 1.507208 5.945076 2.334500 0.000000 8.291874 4.428169 4.931730 2.446203 6.475958 1.558472 2.455631 0.000000 8.616465 4.401675 5.326209 2.445906 6.558968 2.456093 1.558524 1.543090 0.000000 5.760040 2.432387 3.226444 2.429133 4.314179 1.543770 2.897643 2.560928 3.246077 0.000000 6.506051 2.348191 4.140958 2.431344 4.516214 2.900239 1.545180 3.246729 2.561952 2.578050 0.000000 5.719084 1.484089 2.742798 2.876592 3.627592 2.535046 2.534633 2.969993 2.970670 1.533349 1.533386 0.000000 8.664358 5.431298 6.885677 1.488315 7.584721 2.502052 2.500968 3.139840 3.138888 3.769221 3.770949 4.349568 0.000000 3.940352 1.378271 1.213562 5.113420 1.403284 4.610893 4.920784 5.151987 5.339021 3.127923 3.611411 2.438942 6.591729 0.000000 2.712109 3.592443 2.948743 7.391205 1.437335 6.919762 7.300151 7.580182 7.813352 5.382447 5.910706 4.887623 8.839266 2.477468 0.000000 4.023201 4.459149 3.212468 8.288891 2.488059 7.688705 8.053965 8.118257 8.349998 6.179536 6.672545 5.580906 9.760957 3.181158 1.416577 0.000000 1.724639 4.467040 4.061332 7.999996 2.459606 7.567358 8.118725 8.430198 8.763539 6.040774 6.785055 5.797865 9.378885 3.535745 1.409005 2.435144 0.000000 4.497576 5.795491 4.430558 9.565938 3.755239 8.898937 9.409579 9.356316 9.681843 7.380699 8.048730 6.912746 11.021337 4.501458 2.426124 1.405143 2.772992 0.000000 5.243530 4.395461 2.954752 8.130917 2.939535 7.508701 7.667363 7.660105 7.764262 6.104588 6.317293 5.276655 9.610546 3.180894 2.532922 1.488090 3.811680 2.506497 0.000000 2.685679 5.807983 5.090714 9.320724 3.749885 8.800581 9.465897 9.631994 10.041171 7.273257 8.143264 7.093587 10.687990 4.768973 2.449502 2.833291 1.393061 2.423328 4.321153 0.000000 3.982920 6.362134 5.231462 10.027677 4.246374 9.397543 10.040727 10.043211 10.447412 7.861529 8.694591 7.569984 11.441847 5.151668 2.810221 2.442103 2.401886 1.395416 3.797860 1.398123 0.000000 7.474402 4.575502 5.255632 2.177260 6.457421 1.109134 3.326218 2.226659 3.384992 2.190636 3.958600 3.499031 2.659245 5.299564 7.453062 8.256788 7.957201 9.378480 8.196278 9.124166 9.771307 0.000000 8.414223 4.501940 6.215554 2.176666 6.678804 3.326708 1.109183 3.385343 2.226838 3.955744 2.190243 3.497897 2.658540 5.779735 8.080375 8.861880 8.882912 10.237477 8.456206 10.254762 10.863578 4.212948 0.000000 8.151385 4.333726 4.325421 3.357431 6.168259 2.216217 3.230322 1.100447 2.205449 2.648281 3.621384 2.947413 4.207588 4.781018 7.150295 7.528259 8.077161 8.719755 6.984661 9.202190 9.482205 2.800291 4.220346 0.000000 9.221998 5.499800 5.913823 3.001247 7.529472 2.204094 3.214813 1.100619 2.197843 3.464979 4.249975 4.056527 3.193693 6.198380 8.594836 9.119905 9.401450 10.320915 8.663623 10.574430 10.987644 2.413114 3.964018 1.761318 0.000000 9.663067 5.467256 6.413316 2.998663 7.638028 3.213333 2.203584 2.197333 1.100776 4.248102 3.466099 4.057184 3.189348 6.434681 8.906768 9.433191 9.853739 10.768207 8.804476 11.137903 11.546601 3.960903 2.413322 2.942325 2.344556 0.000000 8.655440 4.295277 4.994083 3.358144 6.304523 3.231652 2.217630 2.204508 1.099777 3.623505 2.651237 2.951292 4.206555 5.088996 7.528462 7.910320 8.607202 9.251527 7.161524 9.853209 10.132791 4.220715 2.800801 2.366477 2.939918 1.761108 0.000000 5.765832 2.875481 2.803640 3.414174 4.337864 2.196189 3.857146 2.886791 3.870950 1.105288 3.511100 2.179627 4.634944 3.079514 5.174235 5.823892 5.835643 6.926260 5.757416 6.946889 7.423915 2.522644 4.950251 2.586830 3.681935 4.864229 4.111644 0.000000 5.036839 2.475671 3.591352 2.656097 4.131989 2.176896 3.413627 3.516110 4.115515 1.111114 2.979711 2.168474 3.913385 3.216963 5.166792 6.167378 5.593836 7.309943 6.343017 6.843591 7.606038 2.518196 4.337613 3.727297 4.323646 5.063035 4.574789 1.773753 0.000000 5.986181 2.376288 4.540491 2.659686 4.368866 3.416242 2.180843 4.117298 3.519369 2.977471 1.112711 2.166533 3.917333 3.750540 5.788379 6.728277 6.496725 8.076035 6.574927 7.885737 8.581160 4.340522 2.521495 4.573009 5.066823 4.327237 3.732345 3.987421 2.961797 0.000000 6.968536 2.759252 4.378499 3.413080 4.673000 3.858899 2.195163 3.872230 2.888120 3.512331 1.102823 2.182774 4.632586 3.868614 6.066061 6.677016 7.075101 8.080186 6.135629 8.410596 8.845852 4.951944 2.518221 4.112084 4.865920 3.683459 2.592453 4.310709 3.989947 1.771495 0.000000 6.294671 2.102771 2.436169 3.635659 3.862932 3.047528 3.053375 2.949602 2.954609 2.203682 2.212178 1.110352 5.027742 2.553557 4.994914 5.411145 6.079322 6.737882 4.845808 7.288770 7.564046 4.001966 4.009475 2.576127 4.025909 4.032170 2.587489 2.414982 3.068302 3.074178 2.433701 0.000000 8.613802 5.841307 7.204418 2.116948 7.875378 2.775559 3.439989 3.693693 4.046018 3.987102 4.525409 4.873079 1.102311 6.922766 9.043315 10.029762 9.441789 11.221081 10.015609 10.704406 11.528867 2.497924 3.701181 4.687884 3.629668 4.158755 5.114697 4.744425 3.929604 4.552130 5.488068 5.615849 0.000000 8.972933 5.818565 7.519875 2.117767 7.954148 3.441510 2.774908 4.046557 3.692244 4.524216 3.989240 4.873648 1.102113 7.083752 9.268627 10.245903 9.784543 11.533838 10.107062 11.128190 11.934399 3.702357 2.497099 5.115219 4.162517 3.624637 4.686398 5.490679 4.549869 3.935042 4.741240 5.618606 1.772046 0.000000 9.541715 6.063913 7.306775 2.195157 8.260456 2.816385 2.816779 2.915287 2.914930 4.272808 4.275208 4.813369 1.099553 7.159658 9.505208 10.321344 10.136206 11.591354 10.046477 11.429530 12.097243 2.934801 2.936902 4.006315 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0.85483 0.68538 0.89747 1.13234 0.85933 0.94504 0.89834 0.97681 1.26312 1.20163 0.17193 0.45708 0.39912 1.13242 0.85926 0.96905 0.83574 1.29562 1.06612 1.06261 0.41203 0.36477 0.23543 1.15956 0.83067 0.84237 0.79014 0.98491 1.00615 0.97537 0.15576 0.17697 0.15492 1.15912 0.83117 0.81675 0.76450 0.94409 1.17235 1.00377 0.11841 0.44128 0.22608 1.17442 0.81401 0.73081 0.59610 0.86539 0.89657 0.81044 0.03054 0.17245 0.05555 1.17442 0.81405 0.73171 0.58551 0.89737 0.77940 0.89624 0.09292 0.01743 0.14083 1.17429 0.81420 0.72477 0.61546 0.91990 0.85898 0.88852 0.23040 0.10299 0.15826 1.17429 0.81421 0.72510 0.61449 0.92434 0.89835 0.84444 0.25554 0.16050 0.07487 1.17427 0.81411 0.72552 0.63514 0.87604 0.88764 0.91219 0.08799 0.13356 0.22098 1.17427 0.81409 0.72525 0.64270 0.86023 0.93388 0.87833 0.06901 0.24303 0.15626 1.17447 0.81399 0.74811 0.55881 0.71706 0.93561 0.88497 -0.02122 0.13198 0.04128 1.17428 0.81428 0.73579 0.68785 0.81861 0.91954 0.94582 0.12143 0.20092 0.23449 1.17444 0.81421 0.80020 0.13330 0.83888 0.80705 0.85556 0.10039 0.12219 0.10384 1.17431 0.81391 0.75370 0.33099 0.81604 0.92183 0.85254 -0.00687 -0.18527 0.13120 1.17439 0.81388 0.76258 0.36366 0.90256 0.89753 0.78982 -0.09480 -0.12972 0.12141 1.17434 0.81383 0.74635 0.67317 0.92347 0.83554 0.84854 0.10276 -0.00540 0.23742 1.17436 0.81404 0.75312 0.53069 0.90404 0.92600 0.80082 0.10877 0.18173 0.23795 1.17413 0.81427 0.72049 0.74071 0.94231 0.87681 0.93954 0.23608 0.16232 0.24569 1.17434 0.81408 0.75170 0.50741 0.88926 0.93949 0.80768 0.02298 0.15070 0.18773 1.17438 0.81413 0.75604 0.51260 0.92558 0.90847 0.78917 0.15678 -0.02336 0.20509 0.51729 0.25134 0.51772 0.25005 0.51626 0.26121 0.51841 0.24341 0.51823 0.24464 0.51701 0.26670 0.51294 0.25309 0.50658 0.26288 0.50627 0.25564 0.51603 0.27576 0.51398 0.23114 0.51416 0.25634 0.51426 0.25727 0.51866 0.28017 0.48370 0.19146 0.51834 0.24013 0.51510 0.26255 0.50899 0.25985 0.49822 0.20856 0.51409 0.23107 0.51787 0.24830 -1.2781 1.0237 -0.2216 1.6525 -107.0565 -129.9947 -133.0368 -0.7602 -0.1414 -2.3988 16.3062 -6.6320 -9.6742 -0.7602 -0.1414 -2.3988 -8.8391 39.9694 28.3225 1.4262 9.2900 41.4338 -22.9315 8.6505 17.5965 11.4263 -9715.9218 -1500.2343 -719.7056 112.0133 340.5816 171.9945 -164.1751 148.7632 -161.1489 -1958.8608 -1929.1690 -379.9428 -52.3341 61.5617 59.5526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594697 0.000000 4.907758 2.361622 0.000000 7.972900 4.151488 5.567096 0.000000 3.015201 2.256777 2.372910 6.342482 0.000000 7.514712 3.841723 4.668811 1.501177 5.848042 0.000000 8.135497 3.804861 5.240232 1.499355 6.054972 2.318957 0.000000 8.492068 4.442752 4.780440 2.440757 6.406387 1.574295 2.473576 0.000000 8.866058 4.416331 5.159560 2.441171 6.529765 2.471939 1.575178 1.567412 0.000000 6.004101 2.493002 3.376681 2.459261 4.344190 1.550747 2.886801 2.593251 3.273033 0.000000 6.839371 2.432088 4.204475 2.459240 4.648068 2.890402 1.551277 3.281002 2.593297 2.560800 0.000000 5.914234 1.497124 2.803768 2.926751 3.646733 2.534999 2.530222 2.974916 2.967231 1.542810 1.538654 0.000000 9.324562 5.632649 6.970848 1.481657 7.817488 2.499179 2.497312 3.097744 3.100496 3.796757 3.795900 4.384388 0.000000 4.096679 1.404766 1.255843 5.286967 1.391266 4.660223 4.964292 5.071172 5.257141 3.217745 3.688073 2.462767 6.755828 0.000000 2.808579 3.637850 2.990332 7.668466 1.423832 7.039167 7.408096 7.525461 7.755705 5.520944 6.031762 4.939831 9.135582 2.506202 0.000000 4.136475 4.466308 3.239395 8.474679 2.501573 7.765077 8.049158 7.989609 8.171593 6.326879 6.709256 5.603823 9.940174 3.191753 1.430093 0.000000 1.834221 4.593735 4.159494 8.446055 2.450945 7.823870 8.371796 8.499951 8.840711 6.274847 7.013061 5.932661 9.879522 3.625608 1.420513 2.448993 0.000000 4.612971 5.836113 4.478825 9.812557 3.770267 9.034693 9.440558 9.258833 9.522800 7.586497 8.115501 6.970768 11.269621 4.539101 2.444570 1.417711 2.778850 0.000000 5.372711 4.347588 2.983694 8.174185 2.988060 7.501409 7.523766 7.455320 7.464389 6.214014 6.246178 5.250593 9.614549 3.173605 2.569739 1.513961 3.851907 2.541013 0.000000 2.786574 5.945524 5.206065 9.794468 3.759615 9.096797 9.720852 9.713353 10.108535 7.557318 8.372158 7.247772 11.221780 4.873081 2.482128 2.868292 1.403075 2.444163 4.379833 0.000000 4.100505 6.464840 5.322666 10.409727 4.267762 9.636014 10.195387 10.044901 10.405915 8.131675 8.854063 7.690801 11.856752 5.234343 2.845368 2.474788 2.415681 1.410824 3.851334 1.412658 0.000000 7.824998 4.653316 5.318507 2.146290 6.494399 1.103799 3.302422 2.242245 3.402907 2.183547 3.933796 3.492073 2.645566 5.364751 7.605175 8.388264 8.254473 9.585651 8.250587 9.482494 10.083926 0.000000 8.875740 4.600352 6.204559 2.144550 6.829458 3.302299 1.103764 3.402059 2.242935 3.931408 2.183532 3.486983 2.641856 5.836951 8.214061 8.858961 9.173973 10.267513 8.288148 10.541148 11.032097 4.177419 0.000000 8.198675 4.291068 4.086774 3.365990 5.998984 2.232924 3.256801 1.104361 2.237031 2.688583 3.668847 2.955281 4.174303 4.618641 6.981412 7.307058 8.004005 8.518163 6.732788 9.136368 9.353743 2.816671 4.248155 0.000000 9.442822 5.524745 5.760218 2.964614 7.461628 2.217670 3.221655 1.104379 2.217588 3.498599 4.276929 4.064367 3.104535 6.123916 8.545699 8.992035 9.485448 10.224901 8.454933 10.672405 10.998567 2.435526 3.968885 1.778589 0.000000 9.948270 5.493345 6.231300 2.972047 7.620535 3.227109 2.219087 2.218862 1.104280 4.273913 3.496483 4.056704 3.117341 6.354871 8.849174 9.232619 9.943102 10.581070 8.463493 11.210645 11.491044 3.979351 2.434817 2.975119 2.361220 0.000000 8.780953 4.242297 4.738521 3.363823 6.194123 3.249814 2.233914 2.236172 1.104732 3.651586 2.684612 2.937002 4.176918 4.922267 7.353179 7.605071 8.547462 8.949706 6.743087 9.768320 9.937319 4.243475 2.821230 2.413135 2.977834 1.777557 0.000000 5.814397 2.851278 2.912713 3.434398 4.233846 2.200991 3.852270 2.918994 3.905201 1.105248 3.503386 2.181563 4.648196 3.077460 5.201272 5.920764 5.921741 7.081780 5.882938 7.101842 7.606453 2.517193 4.934469 2.630297 3.724286 4.900634 4.152807 0.000000 5.487186 2.624589 3.927263 2.652397 4.323918 2.167086 3.348696 3.529872 4.104547 1.104802 2.902034 2.171474 3.928752 3.477336 5.522569 6.531917 6.070028 7.756273 6.630883 7.385489 8.135397 2.507111 4.247545 3.759881 4.338734 5.046687 4.565883 1.796924 0.000000 6.473808 2.562037 4.724950 2.655310 4.658555 3.354441 2.169800 4.112607 3.531616 2.905600 1.104435 2.169933 3.930290 3.958000 6.081623 6.938389 6.901523 8.323758 6.663466 8.295481 8.925797 4.251506 2.510310 4.582336 5.048998 4.340203 3.757176 3.923228 2.816298 0.000000 7.205667 2.764799 4.371374 3.434325 4.750245 3.858692 2.202006 3.918474 2.922649 3.506702 1.105978 2.180984 4.646152 3.870445 6.086560 6.596561 7.186658 8.013837 5.944797 8.507242 8.866244 4.939878 2.514232 4.178365 4.908815 3.720433 2.633716 4.320120 3.922011 1.792064 0.000000 6.437551 2.101586 2.417330 3.554368 3.871877 2.928063 2.934090 2.790865 2.789039 2.180822 2.194480 1.105770 4.904107 2.535983 5.005635 5.396277 6.151900 6.744588 4.807645 7.374042 7.619489 3.890216 3.898605 2.441906 3.875638 3.872121 2.432553 2.421426 3.072929 3.084396 2.447898 0.000000 9.358662 6.082642 7.357925 2.117304 8.158625 2.771979 3.438625 3.641182 4.010631 4.026375 4.558926 4.926341 1.104529 7.146523 9.428963 10.315730 10.046396 11.594769 10.125923 11.363324 12.076850 2.472798 3.684110 4.643030 3.517590 4.086228 5.089585 4.762769 3.978897 4.569570 5.512118 5.515005 0.000000 9.747248 6.064897 7.650279 2.117812 8.273606 3.441021 2.775961 4.013238 3.652390 4.558850 4.027064 4.926070 1.104654 7.303111 9.643793 10.482758 10.379518 11.841697 10.140567 11.753182 12.425111 3.685575 2.476856 5.093099 4.078069 3.539641 4.655628 5.512938 4.564646 3.979403 4.761931 5.520670 1.784217 0.000000 10.104254 6.204230 7.276498 2.199256 8.397439 2.825263 2.819187 2.850996 2.851733 4.298003 4.294668 4.821919 1.116772 7.229322 9.680717 10.364043 10.513959 11.689922 9.915347 11.828891 12.364211 2.957007 2.944627 3.942318 2.536058 2.545719 3.944279 5.018878 4.661240 4.659858 5.013736 5.112828 1.796324 1.796286 0.000000 2.650363 2.296620 3.214294 6.219320 1.024181 5.924503 6.000000 6.670169 6.710825 4.437619 4.548980 3.782829 7.672099 2.043401 2.102421 3.334048 2.678522 4.499441 3.883674 4.054739 4.796973 6.555706 6.680700 6.420990 7.728872 7.782261 6.479385 4.521004 4.189244 4.318945 4.706313 4.260254 7.983365 8.025222 8.362818 0.000000 5.708468 6.591569 5.046718 10.510980 4.658739 9.698626 10.047668 9.769550 9.999176 8.311597 8.759337 7.628154 11.957398 5.275631 3.433108 2.164806 3.874449 1.095706 2.720675 3.434158 2.171542 10.279541 10.867847 8.962087 10.711385 11.022482 9.338951 7.776948 8.584751 9.060399 8.569823 7.268500 12.331128 12.545657 12.302701 5.443511 0.000000 6.236849 5.412242 3.992787 9.171146 4.045361 8.494469 8.444917 8.334326 8.294022 7.257492 7.195783 6.259582 10.594181 4.269416 3.460699 2.163476 4.592105 2.636111 1.102953 4.851086 4.033652 9.255972 9.174722 7.565821 9.305702 9.247170 7.492581 6.904572 7.715175 7.650634 6.799494 5.733840 11.140313 11.113530 10.842680 4.898056 2.369013 0.000000 5.422317 3.861858 3.089434 7.708882 2.773716 7.222171 6.938082 7.200709 7.003230 5.970657 5.588675 4.811195 9.152175 2.961157 2.786966 2.172189 4.132690 3.354110 1.105878 4.871356 4.548970 8.064969 7.603565 6.601626 8.246511 7.983113 6.260500 5.837453 6.355841 5.961114 5.165019 4.447077 9.736883 9.578276 9.487224 3.504034 3.630049 1.792120 0.000000 5.724423 4.113116 2.305188 7.621364 3.182729 6.817976 7.006567 6.645115 6.770266 5.620744 5.874020 4.752901 9.020300 2.903373 3.000575 2.169756 4.315160 3.184461 1.104375 4.926432 4.452733 7.537879 7.843821 5.838869 7.595028 7.755806 6.051462 5.190799 6.176404 6.429861 5.649033 4.152823 9.521278 9.628628 9.235528 4.166000 3.329211 1.797879 1.772397 0.000000 2.900853 6.736589 6.141114 10.449270 4.621690 9.769786 10.482708 10.495383 10.945542 8.233328 9.150922 8.046050 11.844613 5.756961 3.465210 3.961381 2.170903 3.444828 5.472562 1.093295 2.192064 10.075480 11.294937 9.958062 11.431083 12.049774 10.672327 7.779099 7.950187 8.985756 9.352038 8.258337 11.908441 12.364509 12.504537 4.758978 4.350192 5.922928 5.937479 6.005655 0.000000 4.960342 7.555423 6.328939 11.476435 5.362440 10.666458 11.273820 11.052748 11.447421 9.171325 9.942373 8.763405 12.916377 6.309848 3.940051 3.462449 3.411176 2.179869 4.719590 2.173817 1.094721 11.082044 12.118495 10.325853 11.984529 12.527977 10.962573 8.600754 9.176666 10.020341 9.944503 8.661025 13.116206 13.501348 13.412085 5.873472 2.505138 4.710688 5.473002 5.314866 2.526131 0.000000 0.6741676 0.1165832 0.1061570 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= 249 249 250 250 250 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 74423 LenC2= 12394 LenP2D= 38749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1340.61520047658 -1340.59372149758 0.021478979005 -1340.93189928587 -0.338177788298 -1340.82293564916 0.108963636717 -1341.04804564962 -0.225110000464 -1341.06964593163 -0.021600282010 -1341.07098877410 -0.001342842465 -1341.07111334771 -0.000124573615 -1341.07112169732 -0.000008349607 -1341.07147492559 -0.000353228274 -1341.07147571564 -0.000000790051 -1341.07147582643 -0.000000110790 -1341.07147622413 -0.000000397696 -1341.07147625620 -0.000000032072 -1341.07147625789 -0.000000001686 -1341.07147625790 -0.000000000018 -1341.07147625802 -0.000000000113 -1341.07147625803 -0.000000000017 -1341.07147626 18 1.336155507262e+03 -6.786716813958e+03 2.289363594101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02859514e-01 4.02753218e-01 -8.71697101e-02 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023324130 -0.037521816 -0.019296778 -0.001819875 -0.001884097 -0.012838835 0.007638039 0.020485314 0.058427598 -0.011643922 -0.000056203 0.003541316 0.008460132 -0.004447976 0.010246534 0.004658986 -0.003522063 -0.004286599 0.004936837 -0.003418390 -0.003978698 -0.001882865 -0.000548810 0.009546095 -0.005988383 0.006489905 -0.002882329 0.000057046 -0.008105746 0.008803607 -0.007166682 -0.001566584 -0.007748978 0.004594240 -0.001002868 -0.007263653 0.008340978 -0.005105811 -0.005311512 0.003855893 -0.016467106 -0.056630766 -0.007170757 0.006229510 -0.004685585 0.001336651 0.000441014 0.001104770 0.013697116 0.024351300 0.010150947 0.002094329 0.005330456 0.003927709 -0.011960545 0.012224579 0.004968956 0.007045980 -0.005273195 0.000805358 0.010596344 -0.002771365 0.003304795 0.000193137 0.000997502 -0.004833631 0.002127744 -0.003493697 0.002601865 0.002619997 0.000308985 0.001668168 -0.002718831 -0.000631470 0.000951669 -0.002892589 -0.000075700 0.000074742 0.002122184 0.002655366 -0.001455211 0.000008684 0.002399343 0.000441709 -0.003509870 0.003989078 -0.001260601 -0.002230375 0.001439388 0.005914840 0.000884560 0.003495776 0.001149920 -0.002387680 -0.003119584 -0.000148374 -0.000100504 -0.001132382 0.001503321 -0.000968709 0.000694364 -0.001593105 -0.006304964 0.005570996 0.005187999 -0.003775168 0.002119528 0.004664718 0.000928927 0.003198909 0.000890402 0.006190419 0.001027428 0.000335542 -0.002506653 0.000177593 -0.003517135 0.002020021 0.000350884 -0.002811909 0.000527987 -0.002994790 -0.000451487 0.003416273 -0.000837563 0.000782606 0.058427598 0.010152193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.08716704711 -1341.08717834913 -0.000011302022 -1341.08717817228 0.000000176853 -1341.08717843151 -0.000000259227 -1341.08717844054 -0.000000009038 -1341.08717844256 -0.000000002014 -1341.08717844279 -0.000000000236 -1341.08717844282 -0.000000000030 -1341.08717844285 -0.000000000028 -1341.08717844 9 1.335392316911e+03 -6.739074154314e+03 2.265921862271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710745 -18.795807 -18.748536 -14.042536 -13.983824 -10.048020 -9.971057 -9.965999 -9.954119 -9.929696 -9.925953 -9.924830 -9.920946 -9.917049 -9.911947 -9.909388 -9.893605 -9.892416 -9.891865 -9.888330 -9.886946 -9.189691 -7.015276 -7.001858 -7.001458 -1.006055 -0.925976 -0.874554 -0.852142 -0.804289 -0.767168 -0.728561 -0.705088 -0.687590 -0.686518 -0.672929 -0.630616 -0.618108 -0.586603 -0.580808 -0.551153 -0.545693 -0.518087 -0.514821 -0.499986 -0.481177 -0.469626 -0.449629 -0.438892 -0.431895 -0.415073 -0.405761 -0.398614 -0.396765 -0.387585 -0.386438 -0.377848 -0.373025 -0.364935 -0.362936 -0.353351 -0.350488 -0.348852 -0.342524 -0.338132 -0.327086 -0.322776 -0.318468 -0.306508 -0.295756 -0.290557 -0.289066 -0.286284 -0.279113 -0.272248 -0.271138 -0.262585 -0.242815 -0.230272 -0.221554 -0.207593 -0.164851 -0.051202 -0.044913 -0.024656 -0.005628 0.044758 0.073016 0.078641 0.091152 0.095863 0.097730 0.098747 0.104130 0.108849 0.113674 0.115239 0.124498 0.130547 0.134562 0.138471 0.143746 0.144811 0.150015 0.159425 0.163273 0.166189 0.168494 0.171192 0.176868 0.180124 0.184214 0.188747 0.197898 0.206295 0.210755 0.217043 0.218704 0.220703 0.231206 0.237282 0.240721 0.247941 0.251923 0.258725 0.269571 0.275814 0.279230 0.284062 0.291914 0.295588 0.299050 0.308043 0.311981 0.323669 0.330803 0.337908 0.344019 0.346389 0.350852 0.352367 0.358580 0.359734 0.364112 0.374016 0.381841 0.385385 0.393428 0.400023 0.402999 0.410616 0.416293 0.424201 0.429541 0.431530 0.441637 0.443204 0.450599 0.452353 0.461515 0.476016 0.486750 0.490622 0.492192 0.504081 0.512771 0.519971 0.528152 0.547368 0.555503 0.569309 0.584756 0.601745 0.602711 0.611421 0.639531 0.649746 0.656787 0.680052 0.685587 0.702860 0.714559 0.735196 0.742504 0.767304 0.773251 0.803849 0.839062 0.842493 0.853868 0.860668 0.874546 0.886385 0.895477 0.910060 0.915898 0.928225 0.929911 0.944384 0.954527 0.968477 0.983494 1.000507 1.022270 1.034081 1.045695 1.059209 1.061781 1.069927 1.090039 1.103420 1.122198 1.125457 1.134538 1.153269 1.161071 1.179738 1.186772 1.191972 1.216177 1.218920 1.239527 1.241780 1.260514 1.290875 1.315016 1.329796 1.404250 1.419068 1.451798 1.487680 1.529193 1.545284 1.692698 1.790266 5.873888 5.905168 5.912960 8.818944 22.280593 22.399040 22.457466 22.540855 22.572695 22.576866 22.588019 22.598185 22.618133 22.631409 22.659769 22.667764 22.681075 22.687984 22.694678 22.774228 31.500965 31.554843 41.546115 41.548717 217.722421 137.016893 29.115751 29.117238 22.044884 22.048842 15.958745 15.955332 15.955763 15.959556 15.955733 15.958992 15.958859 15.954802 15.955885 15.954912 15.957404 15.957948 15.957817 15.955892 15.955856 15.955324 21.398217 20.479501 20.497236 20.497689 2.405206 2.759046 1.995458 1.608506 2.085361 2.149130 1.552174 1.662205 1.561180 1.524377 1.820018 1.559168 1.509069 1.653960 1.433483 1.608647 1.585834 1.638015 1.346942 1.475263 1.329072 1.497053 1.182726 1.347801 1.536698 1.224564 1.353342 1.507035 1.484861 1.669918 1.270588 1.383981 1.339007 1.289224 1.334339 1.086231 1.229760 1.165639 1.242582 1.363798 1.387208 1.532866 1.432258 1.518935 1.616856 1.490042 1.651076 1.481898 2.186876 1.500272 1.330782 1.723310 2.198159 2.374277 1.497016 1.704602 1.773393 1.660791 1.499342 2.686189 2.325611 1.961667 1.518177 1.609709 1.196824 1.448548 1.239394 1.204696 1.365042 1.516477 1.329382 1.491492 1.158699 1.280235 1.304465 1.467910 1.292524 1.202693 1.334887 1.288175 1.209718 1.315345 1.575495 1.522531 1.207647 1.140225 1.262033 1.505415 1.295382 1.497919 1.408648 1.495684 1.362138 1.502060 1.325346 1.520206 1.339943 1.503807 1.404709 2.242925 1.492427 1.335430 1.400355 1.411599 1.579057 1.730630 1.525013 1.815006 1.455513 1.631579 1.531202 1.961024 1.591628 1.711407 1.886172 1.629215 1.844463 1.986069 1.949877 1.899960 1.985778 2.009566 2.052742 2.014297 2.083516 1.817369 1.904600 2.251319 2.659734 2.470075 2.263365 1.878352 1.794165 1.918723 2.208132 2.189595 2.060198 2.221284 2.073951 2.252522 1.920888 1.846009 2.346750 2.167453 2.305734 2.200143 2.128735 2.034698 1.986535 3.009610 2.341249 2.525474 2.546026 3.013113 2.813684 2.349419 1.627636 2.283605 2.588397 2.604714 2.413630 2.717761 2.707095 2.677392 2.880871 2.371519 2.764081 2.790037 2.986804 2.918286 2.910050 2.954317 2.924956 2.829508 2.981257 3.002766 2.841683 2.969094 3.118693 3.129464 2.936825 2.927939 2.903254 2.713206 2.619583 2.661673 2.892708 2.739942 2.715365 2.860405 2.928720 3.003429 2.756902 2.801659 2.851100 2.740104 2.831913 2.714912 2.814807 2.896524 2.870391 3.018945 2.955055 3.036370 3.216370 3.640776 3.548279 3.795526 5.161883 5.188539 16.517640 16.578083 16.515952 34.868654 57.408534 57.395840 57.416441 57.407717 57.409041 57.402334 57.415639 57.404923 57.398176 57.402162 57.396330 57.387082 57.376571 57.369676 57.397436 57.383009 80.072888 80.072478 105.846599 105.842464 561.943046 1.335392316911D+03 PT3714.400S 2017-11-17T01:35:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.007590 -0.304741 -0.233068 -0.076839 -0.477519 -0.146265 -0.129876 -0.487788 -0.486147 -0.467437 -0.497070 0.014923 -0.653005 0.249942 0.397617 0.398698 -0.350034 -0.431534 -0.852343 -0.245365 -0.218878 0.231377 0.232232 0.222532 0.238181 0.237133 0.216293 0.233971 0.230536 0.238095 0.208208 0.254874 0.229503 0.228469 0.201167 0.324838 0.241525 0.222345 0.231154 0.293220 0.254840 0.233827 0.00000 -10.04802 -9.97106 -9.96600 -9.95412 -9.92970 -9.92595 -9.92483 -9.92095 -9.91705 -9.91195 -9.90939 -9.89361 -9.89242 -9.89187 -9.88833 -9.88695 -9.18969 -7.01528 -7.00186 -7.00146 -1.00605 -0.92598 -0.87455 -0.85214 -0.80429 -0.76717 -0.72856 -0.70509 -0.68759 -0.68652 -0.67293 -0.63062 -0.61811 -0.58660 -0.58081 -0.55115 -0.54569 -0.51809 -0.51482 -0.49999 -0.48118 -0.46963 -0.44963 -0.43889 -0.43189 -0.41507 -0.40576 -0.39861 -0.39677 -0.38758 -0.38644 -0.37785 -0.37303 -0.36493 -0.36294 -0.35335 -0.35049 -0.34885 -0.34252 -0.33813 -0.32709 -0.32278 -0.31847 -0.30651 -0.29576 -0.29056 -0.28907 -0.28628 -0.27911 -0.27225 -0.27114 -0.26259 -0.24282 -0.23027 -0.22155 -0.20759 -0.16485 -0.05120 -0.04491 -0.02466 -0.00563 0.04476 0.07302 0.07864 0.09115 0.09586 0.09773 0.09875 0.10413 0.10885 0.11367 0.11524 0.12450 0.13055 0.13456 0.13847 0.14375 0.14481 0.15002 0.15943 0.16327 0.16619 0.16849 0.17119 0.17687 0.18012 0.18421 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-0.16369 2.39203 -0.39607 -0.98664 1.10514 -0.14423 -0.43676 -0.11282 -0.28249 -0.10717 -0.06387 0.84730 0.56159 2.43941 1.01446 -1.24132 -0.24110 -0.15583 -0.08216 0.08166 -0.00458 0.07274 0.01364 -0.14076 -0.05536 0.02161 0.01362 -0.13657 -0.02660 0.00689 -0.00019 -0.00029 -0.00135 -0.02557 0.08102 0.00134 -0.00036 -0.00908 0.00390 -0.03990 -0.04832 -0.00064 -0.00896 0.00701 -0.03154 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74383 1.22402 0.97468 1.01021 1.08700 0.93147 1.80000 1.78806 1.79941 0.22756 0.22858 0.22803 0.88774 0.73486 0.87572 0.90857 0.69169 0.92303 1.13238 0.85931 0.94537 0.91269 0.96928 1.26976 1.18188 0.19006 0.46554 0.39378 1.13251 0.85919 0.97218 0.85652 1.29103 1.06577 1.03076 0.42612 0.37448 0.25369 1.15951 0.83072 0.83903 0.78021 0.93903 1.03453 1.00766 0.08868 0.20295 0.17970 1.15908 0.83120 0.81661 0.74639 0.94853 1.14719 1.04023 0.10848 0.41498 0.25947 1.17442 0.81402 0.73107 0.59673 0.85525 0.90119 0.81222 0.03851 0.17252 0.05299 1.17442 0.81405 0.73170 0.58866 0.89264 0.78270 0.89413 0.10585 0.01900 0.13625 1.17432 0.81422 0.72339 0.62959 0.92195 0.84359 0.88413 0.23955 0.09305 0.16215 1.17432 0.81422 0.72371 0.62802 0.92255 0.89035 0.83573 0.25164 0.16201 0.08124 1.17428 0.81412 0.72587 0.63636 0.87118 0.88694 0.91386 0.08660 0.13347 0.22126 1.17428 0.81411 0.72521 0.64372 0.85454 0.93343 0.88303 0.06075 0.24990 0.14894 1.17447 0.81400 0.74502 0.56040 0.70725 0.93615 0.88999 -0.03878 0.11332 0.05373 1.17429 0.81429 0.73468 0.69076 0.80274 0.93241 0.94204 0.10518 0.21647 0.23319 1.17451 0.81425 0.79943 0.15275 0.82752 0.79897 0.83953 0.11567 0.13379 0.09956 1.17433 0.81397 0.75619 0.33088 0.81427 0.92073 0.84782 -0.02968 -0.19844 0.14609 1.17443 0.81393 0.76068 0.38651 0.90042 0.88424 0.78413 -0.07645 -0.14004 0.14234 1.17448 0.81384 0.74290 0.71636 0.92129 0.77671 0.83768 0.09960 -0.01289 0.23768 1.17439 0.81407 0.75342 0.54084 0.89862 0.92407 0.79082 0.08118 0.18626 0.23707 1.17417 0.81429 0.72159 0.74219 0.93255 0.86768 0.94023 0.21763 0.16825 0.24332 1.17437 0.81411 0.75300 0.52340 0.88966 0.93317 0.79870 0.03404 0.13238 0.19360 1.17441 0.81416 0.75555 0.52360 0.92646 0.89582 0.78514 0.15440 -0.01513 0.21393 0.51967 0.24737 0.52005 0.24640 0.51407 0.26146 0.51659 0.25062 0.51648 0.25149 0.51476 0.26952 0.51250 0.25764 0.50930 0.26568 0.50965 0.25869 0.51371 0.27800 0.51575 0.23734 0.51315 0.25808 0.51316 0.25906 0.51230 0.29218 0.48380 0.18418 0.51561 0.24840 0.51202 0.26967 0.50739 0.26496 0.50105 0.20910 0.51128 0.23165 0.51481 0.25156 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.064464 -0.320035 -0.262249 -0.062025 -0.472167 -0.148935 -0.139394 -0.485946 -0.483800 -0.463951 -0.487916 0.044445 -0.646059 0.244029 0.423848 0.369813 -0.307653 -0.400736 -0.821889 -0.246435 -0.228325 0.232960 0.233555 0.224468 0.232783 0.232030 0.215721 0.229858 0.225023 0.231660 0.208286 0.246902 0.228779 0.227780 0.195520 0.332019 0.235992 0.218314 0.227652 0.289841 0.257073 0.233630 0.00000 -3.93864609e-01 5.56761830e-01 -1.02419858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0011 1.4151 -0.2603 1.7529 -105.2017 -130.6760 -134.9214 1.2126 -0.2549 -2.7143 18.3980 -7.0763 -11.3217 1.2126 -0.2549 -2.7143 -8.4031 55.4416 25.1492 -4.3728 24.2554 43.6245 -29.2259 12.6873 16.2400 13.0874 -10018.6322 -1535.2723 -704.1959 146.7187 309.9964 219.9852 -164.2628 124.1450 -162.7083 -2062.2880 -2027.3807 -380.0633 -63.4314 53.8493 63.6450 0 -1341.0871784 3.128E-9 3.289E-5 13.6784575,-5.2610302,-8.4174274,0.9015705,-0.1894815,-2.0180351 C01 [X(C16H21Cl1N2O2)] -0.3938646 0.5567618 -0.1024199 @ 0.000019570 0.000063923 0.000021772 0.000047778 -0.000061465 -0.000084515 -0.000020543 -0.000044896 -0.000002360 0.000011068 -0.000055062 -0.000010080 0.000055398 -0.000012965 -0.000040338 0.000015087 0.000014796 0.000002776 0.000069250 0.000011860 -0.000019649 0.000028343 0.000005903 -0.000001347 -0.000050656 0.000024866 0.000005605 -0.000087258 -0.000018971 -0.000020659 -0.000071975 -0.000001947 -0.000016592 -0.000091225 0.000056106 0.000055631 -0.000034487 -0.000007467 0.000016523 -0.000006558 0.000064191 0.000090520 0.000059035 0.000059583 0.000025868 -0.000066927 -0.000046305 -0.000027810 -0.000025859 -0.000134344 -0.000052102 0.000032308 -0.000011782 0.000050992 0.000021962 0.000021779 -0.000008243 -0.000025209 0.000054363 0.000014936 -0.000005146 0.000020072 0.000001218 -0.000009809 -0.000015561 -0.000019827 -0.000012476 -0.000017263 0.000007967 0.000005177 0.000007540 0.000002448 0.000002822 0.000012950 -0.000015570 0.000009610 0.000007876 0.000007196 0.000004788 -0.000010098 0.000004317 -0.000006390 -0.000005275 0.000012806 0.000039556 0.000002109 -0.000006806 0.000029560 0.000022011 0.000002782 0.000014023 0.000018281 -0.000000427 0.000021607 -0.000012734 -0.000010807 0.000001558 0.000000809 -0.000002907 0.000014222 0.000007707 -0.000000638 0.000012093 0.000001126 -0.000007823 -0.000018819 -0.000012318 0.000001191 -0.000005016 -0.000002211 0.000002714 0.000010844 0.000003139 -0.000014669 -0.000008649 -0.000006395 0.000028038 0.000024471 0.000012849 0.000006299 0.000000841 -0.000006844 -0.000001798 -0.000003971 -0.000009936 0.000003366 287.6363999999998 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213484 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28048.inp" -scrdir="/scratch/" chk=000213484-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 000213484 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000095 0.054626 0.026510 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.134786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.6727532316 260 600 260 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594698 0.000000 4.907759 2.361622 0.000000 7.972900 4.151488 5.567096 0.000000 3.015201 2.256776 2.372910 6.342482 0.000000 7.514713 3.841724 4.668812 1.501177 5.848042 0.000000 8.135498 3.804861 5.240232 1.499355 6.054972 2.318957 0.000000 8.492068 4.442753 4.780440 2.440757 6.406387 1.574295 2.473576 0.000000 8.866059 4.416332 5.159560 2.441171 6.529765 2.471939 1.575178 1.567413 0.000000 6.004101 2.493002 3.376680 2.459261 4.344190 1.550748 2.886801 2.593251 3.273034 0.000000 6.839371 2.432088 4.204475 2.459240 4.648068 2.890402 1.551278 3.281002 2.593298 2.560800 0.000000 5.914235 1.497124 2.803768 2.926751 3.646734 2.534998 2.530222 2.974916 2.967231 1.542810 1.538653 0.000000 9.324563 5.632649 6.970848 1.481657 7.817488 2.499179 2.497311 3.097744 3.100496 3.796757 3.795900 4.384388 0.000000 4.096679 1.404765 1.255843 5.286966 1.391266 4.660223 4.964292 5.071172 5.257142 3.217744 3.688072 2.462767 6.755828 0.000000 2.808579 3.637849 2.990332 7.668466 1.423832 7.039167 7.408096 7.525460 7.755705 5.520944 6.031761 4.939831 9.135581 2.506202 0.000000 4.136475 4.466307 3.239395 8.474679 2.501573 7.765077 8.049158 7.989608 8.171593 6.326879 6.709255 5.603823 9.940173 3.191752 1.430093 0.000000 1.834221 4.593735 4.159494 8.446055 2.450945 7.823870 8.371795 8.499950 8.840711 6.274846 7.013060 5.932661 9.879522 3.625607 1.420513 2.448993 0.000000 4.612971 5.836113 4.478825 9.812557 3.770267 9.034693 9.440558 9.258833 9.522800 7.586497 8.115500 6.970768 11.269620 4.539102 2.444571 1.417712 2.778850 0.000000 5.372712 4.347587 2.983694 8.174185 2.988060 7.501409 7.523766 7.455320 7.464389 6.214014 6.246178 5.250594 9.614549 3.173606 2.569739 1.513961 3.851907 2.541013 0.000000 2.786573 5.945524 5.206065 9.794468 3.759615 9.096797 9.720852 9.713353 10.108535 7.557317 8.372157 7.247772 11.221780 4.873081 2.482128 2.868292 1.403076 2.444163 4.379833 0.000000 4.100505 6.464840 5.322667 10.409728 4.267762 9.636015 10.195387 10.044901 10.405915 8.131675 8.854063 7.690802 11.856753 5.234344 2.845369 2.474789 2.415681 1.410825 3.851335 1.412658 0.000000 7.824998 4.653317 5.318507 2.146291 6.494399 1.103800 3.302423 2.242246 3.402908 2.183548 3.933797 3.492073 2.645567 5.364751 7.605175 8.388263 8.254472 9.585650 8.250587 9.482493 10.083926 0.000000 8.875741 4.600353 6.204559 2.144550 6.829459 3.302299 1.103765 3.402060 2.242935 3.931409 2.183533 3.486983 2.641856 5.836951 8.214061 8.858961 9.173973 10.267514 8.288148 10.541148 11.032098 4.177420 0.000000 8.198675 4.291068 4.086774 3.365990 5.998984 2.232924 3.256801 1.104360 2.237032 2.688583 3.668848 2.955282 4.174303 4.618641 6.981412 7.307058 8.004004 8.518163 6.732788 9.136368 9.353744 2.816671 4.248156 0.000000 9.442823 5.524745 5.760218 2.964613 7.461628 2.217670 3.221655 1.104379 2.217588 3.498600 4.276930 4.064367 3.104535 6.123916 8.545699 8.992035 9.485448 10.224901 8.454933 10.672405 10.998567 2.435526 3.968885 1.778589 0.000000 9.948271 5.493346 6.231299 2.972047 7.620535 3.227108 2.219086 2.218862 1.104279 4.273913 3.496483 4.056704 3.117341 6.354870 8.849173 9.232619 9.943101 10.581069 8.463493 11.210645 11.491045 3.979352 2.434818 2.975118 2.361220 0.000000 8.780954 4.242298 4.738521 3.363824 6.194124 3.249815 2.233913 2.236173 1.104732 3.651587 2.684613 2.937002 4.176918 4.922267 7.353179 7.605071 8.547462 8.949706 6.743087 9.768320 9.937320 4.243476 2.821230 2.413136 2.977835 1.777556 0.000000 5.814397 2.851278 2.912713 3.434398 4.233845 2.200991 3.852270 2.918995 3.905202 1.105247 3.503386 2.181563 4.648196 3.077460 5.201271 5.920764 5.921740 7.081780 5.882938 7.101841 7.606454 2.517193 4.934469 2.630298 3.724286 4.900634 4.152808 0.000000 5.487186 2.624590 3.927263 2.652397 4.323918 2.167086 3.348696 3.529873 4.104548 1.104802 2.902034 2.171474 3.928752 3.477336 5.522569 6.531917 6.070028 7.756273 6.630883 7.385489 8.135398 2.507110 4.247545 3.759881 4.338734 5.046687 4.565883 1.796924 0.000000 6.473809 2.562038 4.724951 2.655310 4.658556 3.354441 2.169800 4.112608 3.531617 2.905601 1.104435 2.169933 3.930289 3.958000 6.081623 6.938389 6.901523 8.323758 6.663466 8.295482 8.925798 4.251506 2.510310 4.582336 5.048998 4.340203 3.757176 3.923228 2.816299 0.000000 7.205668 2.764799 4.371373 3.434325 4.750245 3.858692 2.202006 3.918474 2.922649 3.506703 1.105978 2.180983 4.646152 3.870445 6.086560 6.596561 7.186658 8.013837 5.944797 8.507242 8.866244 4.939879 2.514232 4.178366 4.908815 3.720433 2.633716 4.320120 3.922011 1.792064 0.000000 6.437551 2.101586 2.417330 3.554369 3.871877 2.928063 2.934090 2.790865 2.789040 2.180822 2.194480 1.105770 4.904107 2.535982 5.005634 5.396276 6.151899 6.744587 4.807645 7.374041 7.619490 3.890217 3.898606 2.441907 3.875638 3.872121 2.432554 2.421426 3.072929 3.084397 2.447898 0.000000 9.358662 6.082642 7.357925 2.117304 8.158625 2.771978 3.438625 3.641182 4.010631 4.026375 4.558926 4.926340 1.104529 7.146522 9.428963 10.315729 10.046396 11.594769 10.125923 11.363324 12.076851 2.472798 3.684110 4.643029 3.517589 4.086228 5.089585 4.762768 3.978897 4.569569 5.512118 5.515005 0.000000 9.747249 6.064897 7.650279 2.117813 8.273606 3.441021 2.775962 4.013239 3.652391 4.558851 4.027065 4.926070 1.104654 7.303111 9.643793 10.482758 10.379518 11.841697 10.140568 11.753183 12.425112 3.685576 2.476857 5.093099 4.078069 3.539642 4.655629 5.512938 4.564646 3.979403 4.761931 5.520671 1.784217 0.000000 10.104255 6.204231 7.276498 2.199256 8.397440 2.825263 2.819187 2.850997 2.851733 4.298004 4.294669 4.821919 1.116773 7.229322 9.680717 10.364043 10.513959 11.689922 9.915348 11.828891 12.364212 2.957007 2.944627 3.942319 2.536058 2.545720 3.944279 5.018878 4.661240 4.659858 5.013737 5.112829 1.796324 1.796287 0.000000 2.650364 2.296620 3.214294 6.219320 1.024181 5.924503 6.000001 6.670169 6.710826 4.437619 4.548980 3.782830 7.672099 2.043401 2.102420 3.334048 2.678522 4.499441 3.883674 4.054739 4.796973 6.555706 6.680701 6.420991 7.728873 7.782261 6.479386 4.521005 4.189244 4.318946 4.706313 4.260254 7.983366 8.025223 8.362818 0.000000 5.708468 6.591569 5.046718 10.510980 4.658739 9.698626 10.047668 9.769550 9.999177 8.311598 8.759337 7.628154 11.957398 5.275632 3.433109 2.164806 3.874449 1.095707 2.720675 3.434158 2.171542 10.279541 10.867847 8.962088 10.711385 11.022482 9.338951 7.776948 8.584752 9.060400 8.569824 7.268499 12.331128 12.545657 12.302702 5.443511 0.000000 6.236850 5.412242 3.992787 9.171147 4.045362 8.494469 8.444917 8.334326 8.294022 7.257492 7.195783 6.259583 10.594181 4.269416 3.460700 2.163476 4.592106 2.636111 1.102953 4.851086 4.033653 9.255972 9.174722 7.565821 9.305703 9.247169 7.492581 6.904572 7.715175 7.650635 6.799494 5.733840 11.140313 11.113530 10.842681 4.898056 2.369013 0.000000 5.422318 3.861858 3.089433 7.708882 2.773716 7.222171 6.938082 7.200709 7.003230 5.970657 5.588675 4.811196 9.152175 2.961157 2.786966 2.172188 4.132690 3.354109 1.105878 4.871356 4.548971 8.064969 7.603566 6.601626 8.246511 7.983113 6.260500 5.837453 6.355841 5.961115 5.165019 4.447077 9.736883 9.578276 9.487224 3.504033 3.630049 1.792120 0.000000 5.724423 4.113116 2.305188 7.621364 3.182729 6.817977 7.006568 6.645115 6.770267 5.620745 5.874020 4.752902 9.020301 2.903374 3.000575 2.169756 4.315159 3.184460 1.104374 4.926432 4.452734 7.537879 7.843822 5.838870 7.595029 7.755806 6.051462 5.190800 6.176404 6.429862 5.649033 4.152823 9.521278 9.628629 9.235529 4.166001 3.329211 1.797879 1.772397 0.000000 2.900853 6.736590 6.141115 10.449270 4.621690 9.769787 10.482708 10.495383 10.945542 8.233328 9.150922 8.046051 11.844613 5.756962 3.465210 3.961381 2.170904 3.444829 5.472563 1.093295 2.192065 10.075480 11.294937 9.958063 11.431084 12.049774 10.672328 7.779099 7.950187 8.985756 9.352039 8.258337 11.908441 12.364509 12.504537 4.758978 4.350193 5.922929 5.937480 6.005656 0.000000 4.960342 7.555423 6.328939 11.476435 5.362440 10.666458 11.273820 11.052748 11.447422 9.171324 9.942372 8.763405 12.916377 6.309849 3.940052 3.462449 3.411177 2.179869 4.719590 2.173818 1.094721 11.082044 12.118495 10.325853 11.984529 12.527976 10.962574 8.600754 9.176666 10.020342 9.944504 8.661025 13.116206 13.501349 13.412085 5.873472 2.505138 4.710688 5.473002 5.314865 2.526132 0.000000 C16H21ClN2O2 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 0 287.6363999999998 AuxInfo=1/0/N:19,13,21,18,20,8,9,10,11,16,6,7,12,17,15,14,1,5,4,3,2/E:(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,10.3,14.3,15.3,16.3,20.1/rA:42ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s6;s7;s2s10s11;s4;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6741676 0.1165832 0.1061570 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= 14878 NPrTT= 74423 LenC2= 12394 LenP2D= 38749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1340.64815087318 -1340.07333744816 0.574813425022 -1340.76946948969 -0.696132041535 -1341.04077880145 -0.271309311756 -1341.06552245674 -0.024743655293 -1341.08431559886 -0.018793142121 -1341.08672575927 -0.002410160403 -1341.08687963745 -0.000153878183 -1341.08694405176 -0.000064414316 -1341.08710381218 -0.000159760413 -1341.08710278069 0.000001031492 -1341.08710456676 -0.000001786078 -1341.08710457538 -0.000000008617 -1341.08710467393 -0.000000098546 -1341.08710468046 -0.000000006530 -1341.08710468101 -0.000000000558 -1341.08710468101 0.000000000009 -1341.08710468103 -0.000000000027 -1341.08710468 18 1.335392838804e+03 -6.739074902703e+03 2.265922205987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541532. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.44D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 7.99D+01 2.56D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.68D-01 7.92D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.09D-04 1.48D-03. 76 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.20D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.69D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.47D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.833 -7.021 198.305 -15.593 1.475 136.496 391.996 -11.787 378.804 -37.879 19.846 242.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3789.300S 2017-11-17T01:51:13.000+01:00 -100.71073 -18.79580 -18.74853 -14.04253 -13.98382 -10.04802 -9.97105 -9.96599 -9.95412 -9.92969 -9.92594 -9.92483 -9.92094 -9.91705 -9.91195 -9.90939 -9.89360 -9.89241 -9.89186 -9.88833 -9.88695 -9.18968 -7.01526 -7.00184 -7.00144 -1.00605 -0.92597 -0.87455 -0.85214 -0.80429 -0.76717 -0.72856 -0.70509 -0.68759 -0.68652 -0.67293 -0.63062 -0.61811 -0.58660 -0.58081 -0.55115 -0.54569 -0.51809 -0.51482 -0.49998 -0.48117 -0.46963 -0.44962 -0.43889 -0.43189 -0.41507 -0.40576 -0.39861 -0.39676 -0.38758 -0.38644 -0.37785 -0.37302 -0.36494 -0.36294 -0.35335 -0.35049 -0.34885 -0.34252 -0.33813 -0.32709 -0.32278 -0.31847 -0.30651 -0.29575 -0.29056 -0.28906 -0.28628 -0.27911 -0.27225 -0.27114 -0.26258 -0.24282 -0.23027 -0.22155 -0.20759 -0.16485 -0.05120 -0.04491 -0.02465 -0.00563 0.04477 0.07302 0.07864 0.09116 0.09587 0.09774 0.09875 0.10413 0.10885 0.11368 0.11524 0.12449 0.13055 0.13456 0.13847 0.14374 0.14481 0.15001 0.15943 0.16328 0.16620 0.16850 0.17121 0.17687 0.18013 0.18420 0.18876 0.19790 0.20629 0.21076 0.21705 0.21871 0.22071 0.23123 0.23729 0.24074 0.24793 0.25194 0.25871 0.26956 0.27582 0.27924 0.28402 0.29191 0.29559 0.29905 0.30804 0.31198 0.32368 0.33079 0.33793 0.34402 0.34638 0.35088 0.35237 0.35859 0.35973 0.36412 0.37403 0.38185 0.38539 0.39343 0.40000 0.40302 0.41063 0.41631 0.42424 0.42954 0.43155 0.44164 0.44325 0.45058 0.45235 0.46151 0.47602 0.48676 0.49064 0.49221 0.50409 0.51281 0.51997 0.52816 0.54738 0.55552 0.56931 0.58478 0.60177 0.60273 0.61142 0.63959 0.64979 0.65679 0.68006 0.68560 0.70287 0.71457 0.73522 0.74254 0.76730 0.77324 0.80384 0.83907 0.84250 0.85386 0.86067 0.87455 0.88639 0.89548 0.91006 0.91590 0.92823 0.92992 0.94437 0.95451 0.96848 0.98349 1.00049 1.02232 1.03408 1.04570 1.05921 1.06179 1.06993 1.09004 1.10342 1.12222 1.12545 1.13454 1.15327 1.16108 1.17974 1.18677 1.19198 1.21618 1.21892 1.23953 1.24178 1.26052 1.29090 1.31501 1.32980 1.40424 1.41909 1.45180 1.48769 1.52920 1.54529 1.69267 1.79025 5.87390 5.90518 5.91297 8.81896 22.28060 22.39904 22.45747 22.54086 22.57270 22.57687 22.58802 22.59819 22.61813 22.63141 22.65977 22.66777 22.68108 22.68798 22.69468 22.77423 31.50097 31.55485 41.54613 41.54872 217.72244 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.064477 -0.320028 -0.262303 -0.062118 -0.472242 -0.148713 -0.139355 -0.486057 -0.483725 -0.463971 -0.487732 0.044467 -0.646098 0.244163 0.423864 0.369743 -0.307512 -0.400696 -0.821895 -0.246513 -0.228341 0.232933 0.233575 0.224465 0.232785 0.231980 0.215686 0.229843 0.225018 0.231577 0.208241 0.246850 0.228789 0.227789 0.195521 0.332018 0.235958 0.218320 0.227635 0.289805 0.257115 0.233636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N C C C C C C C C C C C C C C C C -0.064477 -0.320028 -0.262303 -0.062118 -0.140225 0.084220 0.094220 -0.028807 -0.036060 -0.009109 -0.047915 0.291318 0.006001 0.244163 0.423864 0.369743 -0.307512 -0.164738 -0.086136 0.010602 0.005295 0.00000 -4.12206293e-01 -4.77438840e-01 2.78886302e-01 2.66832794e+02 -7.02111366e+00 1.98305186e+02 -1.55930028e+01 1.47524498e+00 1.36496175e+02 -5.3622 -0.3068 0.0006 0.0012 0.0014 9.5248 20.6478 23.2662 40.1208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3420 23.2203 40.0661 69.1576 74.5549 91.5394 141.1898 152.9062 167.9709 177.0588 193.6033 202.6464 214.9260 222.9736 259.9453 277.1569 294.1621 309.9025 318.0714 356.2935 362.8277 381.4035 433.3283 441.0818 471.4810 495.6847 509.5989 523.9390 542.0492 587.8187 612.3000 649.7895 680.7071 699.6152 715.9824 736.6219 739.6293 769.4298 772.5429 779.0305 811.1816 819.1792 839.6311 866.8788 868.0530 894.4767 910.1939 937.3597 962.1475 969.1300 977.2991 980.0846 995.7516 1004.2929 1034.5152 1044.3019 1052.3857 1071.4479 1085.6425 1109.5451 1112.6601 1127.5996 1140.8062 1149.1691 1154.1886 1167.2125 1185.7967 1197.0670 1204.8181 1223.7746 1237.9873 1242.9962 1256.2399 1272.5028 1283.4408 1289.4642 1294.4196 1312.0890 1315.4562 1343.8327 1354.4664 1363.0300 1370.6697 1399.7129 1416.8810 1428.3031 1448.2909 1453.9357 1461.3650 1465.2067 1466.5498 1467.5585 1480.7015 1483.4445 1486.8110 1497.7260 1572.5489 1609.6762 1662.4912 2882.0392 2983.1119 3003.3584 3004.0766 3009.1274 3015.8668 3023.4288 3023.8993 3041.7613 3051.8187 3056.1337 3067.1994 3073.0740 3077.1275 3078.7560 3082.6747 3091.7355 3134.4256 3155.8833 3178.2216 3514.8711 4.1190 5.4067 4.6313 5.9746 4.7421 8.1163 4.8732 4.7381 2.0011 1.7552 1.9157 1.0879 3.5666 2.9799 5.2175 2.3245 4.0915 3.4662 3.8391 3.3660 2.6082 5.4160 4.5137 2.5772 3.6448 3.4057 3.9409 4.1496 3.8561 3.0982 1.4573 6.0691 5.9735 4.6532 4.9820 4.4773 4.4684 3.6310 1.2818 1.7933 4.8999 2.5745 2.5965 1.8443 2.9255 1.3383 3.5339 4.5312 2.0977 1.3354 2.0554 2.1304 1.7661 4.5743 2.0303 1.6474 1.5358 2.0354 1.8025 1.5995 1.3237 2.0430 2.4551 1.3055 2.0261 2.2743 1.5869 1.4749 1.5546 1.4508 2.1508 1.5935 1.2681 1.3866 1.9968 1.4787 1.5993 1.3479 1.3405 1.5211 1.5084 3.4046 1.6871 1.2319 2.1465 1.1653 1.0886 1.0894 1.0932 1.0630 1.0727 2.8092 1.1809 1.0512 1.0982 2.0731 5.8014 6.9078 8.0246 1.0537 1.0364 1.0591 1.0610 1.0603 1.0631 1.0822 1.0783 1.0876 1.0889 1.1028 1.0969 1.1028 1.1040 1.1005 1.1034 1.1001 1.0875 1.0929 1.0981 1.0753 0.0010 0.0017 0.0044 0.0168 0.0155 0.0401 0.0572 0.0653 0.0333 0.0324 0.0423 0.0263 0.0971 0.0873 0.2077 0.1052 0.2086 0.1961 0.2288 0.2518 0.2023 0.4642 0.4994 0.2954 0.4774 0.4930 0.6030 0.6711 0.6675 0.6307 0.3219 1.5098 1.6308 1.3419 1.5047 1.4314 1.4402 1.2665 0.4507 0.6412 1.8997 1.0179 1.0785 0.8166 1.2988 0.6309 1.7249 2.3457 1.1442 0.7390 1.1567 1.2057 1.0317 2.7183 1.2802 1.0585 1.0021 1.3767 1.2517 1.1602 0.9655 1.5305 1.8826 1.0158 1.5903 1.8256 1.3147 1.2452 1.3296 1.2802 1.9422 1.4506 1.1791 1.3229 1.9379 1.4486 1.5788 1.3672 1.3667 1.6184 1.6304 3.7267 1.8675 1.4220 2.5389 1.4006 1.3453 1.3568 1.3755 1.3446 1.3593 3.5647 1.5254 1.3629 1.4303 2.7399 8.4526 10.5455 13.0675 5.1567 5.4338 5.6285 5.6412 5.6566 5.6971 5.8283 5.8090 5.9287 5.9755 6.0688 6.0800 6.1363 6.1591 6.1462 6.1780 6.1955 6.2949 6.4133 6.5353 7.8274 0.0768 0.7563 0.6084 0.9210 1.5152 2.8238 0.9760 0.6204 0.3345 2.5373 1.5040 0.2063 3.8331 2.1398 12.2952 0.4937 3.5322 1.7808 4.4476 0.5095 3.5047 13.1474 8.3917 3.9539 2.5005 0.3064 1.3306 2.0934 5.5938 2.0683 71.5244 21.2974 0.2412 10.0151 60.4992 1.9431 1.3392 9.5886 62.2926 11.1537 12.6696 2.9000 17.0365 1.8692 8.1916 0.3003 4.9988 4.4116 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