Gaussian 09 GINC-KIMIK2032 CBGUSER 000223295 EM64L-G09RevD.01 3-Dec-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 246.19869999999986 0 1 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17094.inp" -scrdir="/scratch/" chk=000223295.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 000223295 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 28 6 7 12 4 5 6 21 8 9 7 22 23 24 25 26 27 10 13 11 14 11 15 16 29 30 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.429 0.9918 1.4996 1.5 1.4917 1.5468 1.5448 1.5551 1.1163 1.5358 1.5378 1.5425 1.1023 1.1052 1.111 1.1087 1.1039 1.1118 1.4264 1.3819 1.4273 1.3819 1.4718 1.3863 1.3862 1.101 1.1074 1.1028 1.4092 1.0906 1.4095 1.0895 1.4081 1.0868 1.4079 1.087 1.3931 1.0888 1.3928 1.0886 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 22 2 2 2 3 3 24 2 2 2 5 5 26 4 4 10 4 4 11 8 8 11 9 9 10 2 2 2 29 29 30 8 8 17 9 9 18 10 10 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 7 12 12 5 6 21 6 21 21 3 8 9 8 9 9 7 22 23 22 23 23 3 24 25 24 25 25 5 26 27 26 27 27 10 13 13 11 14 14 11 15 15 10 16 16 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 111.0879 104.8214 111.6826 111.768 113.9212 112.5941 107.1011 104.9669 109.1398 109.0316 112.6592 106.7253 109.7161 111.9949 113.0725 101.9915 105.9509 110.9828 111.9212 111.4514 110.7459 105.8907 109.0659 106.5699 111.9596 110.0009 112.3217 106.736 107.8405 112.2804 106.5638 112.4326 110.8553 106.7344 110.2337 129.2341 120.5304 110.0721 129.6996 120.2132 108.6848 120.7227 130.562 108.7918 120.8974 130.2736 109.4303 114.8079 108.7219 108.5295 107.0319 108.0383 118.6549 120.7998 120.543 118.851 121.0279 120.1204 118.4162 121.1396 120.4424 118.4347 121.1179 120.4452 120.7928 119.2209 119.986 120.8083 119.2197 119.9716 120.8579 119.2199 119.9204 120.7626 119.2607 119.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 1 1 3 3 9 9 1 1 3 3 8 8 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 8 8 15 15 8 8 11 11 9 9 10 10 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 8 9 3 24 25 3 24 25 5 26 27 5 26 27 29 30 31 29 30 31 1 8 9 1 8 9 1 8 9 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 10 13 10 13 10 13 11 14 11 14 11 14 2 26 27 2 26 27 2 26 27 11 15 11 15 17 32 17 32 10 16 10 16 18 33 18 33 9 16 9 16 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 39 -25.5027 -148.8167 101.4195 23.6067 -95.1049 148.5413 -97.5936 143.6948 27.341 -27.867 -152.2754 91.2051 93.2769 -31.1314 -147.651 176.9616 54.6655 -66.4553 59.8843 -62.4118 176.4674 68.7092 -170.9621 -56.4039 -50.6713 69.6574 -175.7844 -170.5104 -50.1817 64.3765 -130.3585 108.5111 -9.5519 -6.7411 -127.8715 114.0655 110.0071 -11.1233 -129.1863 114.1273 -129.3275 -10.5956 -10.3345 106.2107 -135.0574 -127.1569 -10.6117 108.1202 -119.7123 59.79 116.5619 -63.9358 -4.6283 174.874 117.3448 -61.2214 -115.966 65.4678 4.4747 -174.0915 21.6449 145.9617 -94.6566 142.4723 -93.2109 26.1708 -99.9201 24.3967 143.7784 3.2154 -178.5928 -176.3371 1.8548 179.007 -1.538 -1.5352 177.9198 -2.8309 179.1672 175.8925 -2.1094 -179.785 0.5238 1.7735 -177.9177 -0.2348 177.5179 -178.1887 -0.4361 -0.8263 179.6605 176.9189 -2.5943 0.9273 -179.6103 -176.5931 2.8693 0.2599 -179.977 -179.1965 0.5666 -0.3391 179.8903 179.355 -0.4156 -0.4529 -179.9632 179.0638 -0.4464 0.5201 179.9856 -178.9461 0.5194 0.7517 -179.7414 -179.0095 0.4973 -0.8313 179.707 178.9375 -0.5242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11534 LenP2D= 37838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00332 0.00421 0.00534 0.00735 0.00819 0.01047 0.01345 0.01482 0.01644 0.01740 0.01849 0.02029 0.02047 0.02073 0.02086 0.02089 0.02094 0.02131 0.02153 0.02158 0.02187 0.02215 0.02251 0.02342 0.03041 0.04180 0.04387 0.04973 0.05372 0.05475 0.05599 0.06244 0.06294 0.06713 0.06866 0.07205 0.07347 0.07625 0.08031 0.08673 0.09716 0.10151 0.10357 0.12769 0.14817 0.15443 0.15733 0.15864 0.15912 0.15993 0.15999 0.16000 0.16004 0.16019 0.16075 0.16212 0.16696 0.18209 0.20523 0.20683 0.21899 0.22007 0.22100 0.22640 0.22700 0.24267 0.24824 0.25581 0.26018 0.26243 0.27863 0.28577 0.29483 0.31005 0.31539 0.31963 0.32001 0.32486 0.32788 0.33017 0.33147 0.33261 0.33436 0.33457 0.33650 0.34294 0.34873 0.34915 0.34922 0.34947 0.34963 0.35073 0.35150 0.35292 0.35516 0.36474 0.37499 0.39415 0.40851 0.41528 0.41642 0.43514 0.44630 0.45473 0.45769 0.47042 0.47233 0.48229 0.49197 0.51031 RFO step: Lambda=-3.77166910D-08. 1 2 0.00034368 0.00000011 0.00000077 0.00000077 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 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 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 2.80133 1.87295 2.79905 2.80987 2.77551 2.94239 2.96340 2.92710 2.08997 2.91444 2.91784 2.93916 2.08370 2.08263 2.08594 2.11568 2.11623 2.08926 2.69402 2.65583 2.69464 2.65570 2.79497 2.66586 2.66546 2.08847 2.11850 2.08822 2.68038 2.06830 2.68108 2.06726 2.67488 2.07071 2.67499 2.07075 2.67686 2.07062 2.67620 2.07067 2.07088 2.07086 1.88365 1.84263 2.01083 2.00176 1.99350 2.01427 1.87045 1.80291 1.90101 1.87687 1.84895 1.96024 1.97080 1.96827 1.94929 1.76985 1.83484 1.93396 1.92121 1.95373 1.92146 1.89827 1.78509 1.92499 1.96106 1.97113 1.92007 1.90060 1.82679 1.94121 1.92442 1.91681 1.97549 1.87998 1.92956 2.25218 2.10128 1.92788 2.25498 2.10032 1.89513 2.10700 2.27981 1.89559 2.10768 2.27894 1.91587 1.97512 1.91900 1.88277 1.88183 1.88657 2.07657 2.10652 2.09993 2.07696 2.10928 2.09684 2.07244 2.11208 2.09858 2.07268 2.11217 2.09828 2.10441 2.09001 2.08876 2.10476 2.08957 2.08885 2.10410 2.09077 2.08823 2.10363 2.09096 2.08855 3.13943 0.98347 -1.00495 -0.78261 -2.88363 1.27547 -3.01019 1.17198 -0.95210 0.61169 -1.45717 2.74164 2.84471 0.77585 -1.30853 -3.09504 1.08381 -1.02762 1.04320 -1.06114 3.11062 0.95332 3.10422 -1.19912 -1.13293 1.01797 2.99782 3.06057 -1.07171 0.90814 -2.46552 1.70376 -0.39670 -0.26394 -2.37784 1.80488 1.72748 -0.38642 -2.48689 2.81738 -1.39717 0.73033 0.62913 2.69776 -1.45792 -1.37965 0.68898 2.81649 -2.21116 0.91017 1.98432 -1.17753 -0.10261 3.01872 2.20644 -0.93874 -1.99506 1.14294 0.10533 -3.03985 -0.19499 1.89034 -2.29116 1.90591 -2.29195 -0.19026 -2.26364 -0.17831 1.92338 0.06587 -3.12383 -3.05748 0.03601 3.14003 -0.02074 -0.02355 3.09886 -0.07295 3.11132 3.07187 -0.02706 -3.12233 0.03442 0.01537 -3.11107 0.00447 3.09779 -3.08263 0.01068 -0.01959 3.13635 3.06191 -0.06533 0.01607 -3.13616 -3.07227 0.05869 -0.00432 3.13631 -3.12680 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0.00005 -0.00006 -0.00006 0.00005 -0.00003 0.00002 -0.00006 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00009 -0.00008 0.00000 -0.00008 -0.00005 -0.00008 -0.00005 -0.00003 -0.00010 0.00006 -0.00002 0.00005 -0.00001 -0.00016 -0.00041 -0.00019 0.00000 -0.00005 -0.00003 0.00002 -0.00002 0.00004 0.00013 0.00000 -0.00002 0.00000 0.00004 0.00008 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00036 0.00009 0.00031 -0.00004 -0.00012 -0.00008 -0.00001 0.00006 0.00022 0.00005 -0.00009 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00005 -0.00002 0.00006 0.00014 0.00005 0.00000 -0.00003 -0.00005 -0.00009 0.00012 0.00016 0.00018 -0.00019 -0.00005 -0.00021 0.00000 0.00009 -0.00009 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00010 0.00002 0.00005 -0.00004 -0.00002 -0.00012 0.00005 0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00065 0.00059 0.00066 -0.00011 -0.00018 -0.00010 -0.00092 -0.00085 -0.00081 -0.00029 -0.00022 -0.00018 0.00024 0.00021 0.00031 -0.00061 -0.00063 -0.00054 0.00003 -0.00002 0.00001 0.00017 0.00012 0.00015 0.00002 -0.00002 0.00000 -0.00019 -0.00012 -0.00020 -0.00037 -0.00031 -0.00038 -0.00011 -0.00004 -0.00012 -0.00035 -0.00022 -0.00039 -0.00022 -0.00009 -0.00026 -0.00037 -0.00024 -0.00041 0.00014 0.00018 0.00010 0.00014 0.00007 0.00011 -0.00027 -0.00019 -0.00021 -0.00013 -0.00016 -0.00008 0.00081 0.00097 0.00054 0.00075 0.00092 0.00048 0.00079 0.00095 0.00052 0.00004 -0.00003 0.00000 -0.00007 -0.00003 0.00002 0.00002 0.00007 0.00019 0.00009 0.00012 0.00002 -0.00010 0.00000 -0.00001 0.00009 -0.00014 -0.00003 -0.00007 0.00005 0.00006 0.00012 -0.00003 0.00003 -0.00003 0.00003 -0.00016 -0.00010 0.00004 0.00002 -0.00001 -0.00003 0.00002 -0.00003 -0.00008 -0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00005 0.00007 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 0.00002 0.00000 2.80138 1.87294 2.79889 2.80946 2.77532 2.94239 2.96335 2.92707 2.08999 2.91442 2.91787 2.93929 2.08370 2.08261 2.08595 2.11572 2.11631 2.08929 2.69405 2.65582 2.69461 2.65573 2.79498 2.66584 2.66546 2.08846 2.11857 2.08823 2.68038 2.06831 2.68107 2.06725 2.67488 2.07071 2.67499 2.07075 2.67686 2.07062 2.67621 2.07067 2.07087 2.07086 1.88368 1.84299 2.01092 2.00207 1.99346 2.01414 1.87038 1.80290 1.90107 1.87709 1.84900 1.96015 1.97079 1.96831 1.94929 1.76984 1.83485 1.93393 1.92123 1.95368 1.92144 1.89833 1.78522 1.92504 1.96106 1.97110 1.92002 1.90052 1.82691 1.94137 1.92460 1.91663 1.97544 1.87977 1.92956 2.25227 2.10119 1.92790 2.25496 2.10032 1.89513 2.10706 2.27975 1.89559 2.10769 2.27894 1.91597 1.97514 1.91905 1.88273 1.88181 1.88646 2.07662 2.10655 2.09986 2.07695 2.10928 2.09686 2.07245 2.11202 2.09862 2.07267 2.11217 2.09829 2.10443 2.08998 2.08878 2.10477 2.08959 2.08882 2.10406 2.09081 2.08824 2.10363 2.09099 2.08852 3.13945 0.98345 -1.00489 -0.78196 -2.88304 1.27614 -3.01030 1.17180 -0.95220 0.61078 -1.45802 2.74083 2.84442 0.77563 -1.30871 -3.09480 1.08401 -1.02732 1.04260 -1.06177 3.11008 0.95334 3.10420 -1.19911 -1.13277 1.01809 2.99797 3.06060 -1.07173 0.90815 -2.46571 1.70364 -0.39690 -0.26431 -2.37814 1.80450 1.72737 -0.38646 -2.48701 2.81703 -1.39739 0.72994 0.62891 2.69768 -1.45818 -1.38002 0.68875 2.81608 -2.21103 0.91035 1.98442 -1.17739 -0.10254 3.01884 2.20617 -0.93893 -1.99527 1.14282 0.10517 -3.03993 -0.19418 1.89132 -2.29061 1.90666 -2.29103 -0.18978 -2.26285 -0.17735 1.92390 0.06591 -3.12386 -3.05749 0.03593 3.14001 -0.02072 -0.02353 3.09893 -0.07275 3.11141 3.07198 -0.02704 -3.12243 0.03442 0.01536 -3.11098 0.00433 3.09776 -3.08270 0.01073 -0.01953 3.13647 3.06189 -0.06530 0.01604 -3.13613 -3.07243 0.05859 -0.00427 3.13633 -3.12681 0.01380 0.00659 -3.13572 3.13304 -0.00927 -0.00835 -3.13659 3.11895 -0.00929 0.00599 3.13747 -3.12512 0.00637 0.02046 -3.13446 -3.12014 0.00812 -0.01747 3.13422 3.12484 -0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.002040 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.897276e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 28 6 7 12 4 5 6 21 8 9 7 22 23 24 25 26 27 10 13 11 14 11 15 16 29 30 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4824 0.9911 1.4812 1.4869 1.4687 1.557 1.5682 1.549 1.106 1.5423 1.5441 1.5553 1.1026 1.1021 1.1038 1.1196 1.1199 1.1056 1.4256 1.4054 1.4259 1.4053 1.479 1.4107 1.4105 1.1052 1.1211 1.105 1.4184 1.0945 1.4188 1.0939 1.4155 1.0958 1.4155 1.0958 1.4165 1.0957 1.4162 1.0958 1.0959 1.0959 -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|-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 4 6 6 7 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 22 2 2 2 3 3 24 2 2 2 5 5 26 4 4 10 4 4 11 8 8 11 9 9 10 2 2 2 29 29 30 8 8 17 9 9 18 10 10 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 7 12 12 5 6 21 6 21 21 3 8 9 8 9 9 7 22 23 22 23 23 3 24 25 24 25 25 5 26 27 26 27 27 10 13 13 11 14 14 11 15 15 10 16 16 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 107.925 105.5751 115.2119 114.6925 114.2193 115.4089 107.1691 103.2994 108.9197 107.5367 105.9369 112.3135 112.9187 112.7735 111.686 101.4047 105.1286 110.8075 110.0769 111.9402 110.0914 108.7628 102.278 110.2939 112.3607 112.9373 110.0122 108.8965 104.6676 111.2229 110.261 109.8253 113.1874 107.715 110.5554 129.0401 120.3945 110.4595 129.2006 120.3396 108.5829 120.7223 130.6236 108.6093 120.761 130.5738 109.7713 113.1661 109.9504 107.8749 107.821 108.0926 118.9788 120.6948 120.3172 119.0012 120.8531 120.14 118.7421 121.013 120.2398 118.7559 121.0186 120.2226 120.5739 119.7489 119.6772 120.594 119.7238 119.6823 120.5561 119.7925 119.647 120.5292 119.8034 119.6649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 1 1 3 3 9 9 1 1 3 3 8 8 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 8 8 15 15 8 8 11 11 9 9 10 10 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 8 9 3 24 25 3 24 25 5 26 27 5 26 27 29 30 31 29 30 31 1 8 9 1 8 9 1 8 9 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 10 13 10 13 10 13 11 14 11 14 11 14 2 26 27 2 26 27 2 26 27 11 15 11 15 17 32 17 32 10 16 10 16 18 33 18 33 9 16 9 16 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 179.8761 56.3485 -57.5791 -44.8404 -165.2196 73.0793 -172.4712 67.1497 -54.5515 35.0475 -83.4895 157.0845 162.99 44.4529 -74.973 -177.3328 62.0975 -58.8785 59.771 -60.7986 178.2254 54.621 177.8588 -68.7043 -64.9124 58.3253 171.7622 175.358 -61.4043 52.0326 -141.2639 97.6184 -22.7294 -15.1224 -136.2401 103.4121 98.9772 -22.1405 -142.4883 161.4241 -80.0518 41.8451 36.0464 154.5705 -83.5327 -79.0482 39.4759 161.3727 -126.6904 52.1488 113.6932 -67.4677 -5.8791 172.96 126.4197 -53.7858 -114.3086 65.4859 6.0348 -174.1707 -11.1721 108.3086 -131.2736 109.2003 -131.319 -10.9011 -129.6968 -10.2162 110.2017 3.7738 -178.9823 -175.1809 2.063 179.9107 -1.1885 -1.3494 177.5514 -4.1795 178.2653 176.005 -1.5502 -178.8963 1.9721 0.8807 -178.251 0.2562 177.4901 -176.6219 0.612 -1.1226 179.6995 175.4348 -3.7432 0.921 -179.6885 -176.0281 3.3625 -0.2473 179.6975 -179.1524 0.7924 0.3762 -179.6617 179.5142 -0.5237 -0.4788 -179.7135 178.7056 -0.529 0.3403 179.76 -179.0553 0.3644 1.1756 -179.5886 -178.7692 0.4666 -0.9985 179.5809 179.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527753 0.000000 2.477432 2.488115 0.000000 1.428993 3.559296 1.546795 0.000000 3.130402 2.459070 1.544847 2.591710 0.000000 2.943176 1.499623 1.555087 2.580538 2.458806 0.000000 3.888000 1.500019 2.464853 3.695068 1.542480 2.376927 0.000000 2.379894 4.486791 2.555523 1.535806 3.943050 3.172244 4.918540 0.000000 2.426849 4.787502 2.573291 1.537812 3.080617 3.957289 4.512071 2.388508 0.000000 3.381579 5.747506 3.516919 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5.176154 6.787286 5.199889 4.347331 6.715760 5.409715 7.541399 2.819835 4.740690 2.431900 3.860987 7.629200 2.462190 6.105226 1.415483 4.707328 1.416536 6.667802 0.000000 5.197856 7.426423 5.172812 4.349620 5.530988 6.656991 7.063566 4.741228 2.820908 3.861026 2.431940 8.871497 6.105412 2.462452 4.707597 1.415543 6.667981 1.416184 6.080439 0.000000 3.376030 2.730294 1.105963 2.159677 2.192483 2.157495 3.046392 2.802364 2.707800 3.390815 3.340227 4.127881 3.643935 3.473539 4.519518 4.428893 4.711411 4.528896 5.067796 4.919887 0.000000 3.735995 3.094594 2.214372 3.196813 1.102646 3.308133 2.217311 4.538172 3.302183 5.114051 4.487298 4.467991 5.520335 3.093239 6.440930 5.287420 6.769576 4.166355 7.157452 5.140833 2.352555 0.000000 2.441312 3.221863 2.204602 2.657043 1.102081 3.061133 2.193469 4.162578 3.154283 5.021402 4.543243 4.412904 5.014213 3.046990 6.399794 5.541047 6.392008 4.391286 6.977093 5.466953 3.032738 1.792249 0.000000 3.726352 2.132260 2.224950 3.086307 3.411684 1.103834 3.333697 3.062954 4.399256 4.208752 4.885903 2.822705 2.859384 5.433855 4.971853 6.203225 3.892072 6.645047 4.826431 6.967614 2.416126 4.131748 4.094353 0.000000 2.622410 2.170054 2.199918 2.764291 2.886362 1.119572 2.753110 3.257878 4.259126 4.634663 5.112175 2.767081 3.144845 5.104205 5.624500 6.485166 4.470557 6.477853 5.544618 7.062305 3.074578 3.919652 3.129267 1.808966 0.000000 3.859062 2.161151 3.146375 4.189312 2.203316 2.834061 1.119860 5.375993 5.171596 6.530243 6.426281 2.676021 5.734415 5.311601 7.768280 7.570034 7.112499 6.649586 8.009883 7.655172 3.935444 3.014595 2.321259 3.866166 2.776733 0.000000 4.896653 2.138182 3.333733 4.717914 2.235064 3.313475 1.105587 5.893201 5.397397 6.822857 6.562090 2.881974 6.425807 5.398858 8.047935 7.542382 7.717777 6.557505 8.433288 7.528786 3.645552 2.410445 2.905827 4.159317 3.817726 1.797185 0.000000 0.991124 5.089263 3.295563 2.020947 3.835175 3.930673 4.862471 2.657989 2.679521 3.479994 3.492056 6.092756 3.314867 3.366599 4.615380 4.640812 4.477534 4.533542 5.020419 5.064479 4.133814 4.556875 3.268924 4.497164 3.460846 4.796818 5.865461 0.000000 6.016547 2.115830 4.470512 5.877393 4.197834 3.432232 2.749909 6.558327 7.005505 7.704920 7.943061 1.105168 6.522911 7.445818 8.661861 9.127146 7.633190 8.703038 8.617671 9.458723 4.750969 4.728512 4.893317 3.791641 3.791530 2.958535 2.707348 6.983096 0.000000 5.018967 2.170132 4.133346 5.219152 4.074146 2.832065 2.816787 5.817452 6.569372 7.136958 7.529056 1.121063 5.580175 7.147633 8.077138 8.836955 6.740847 8.517390 7.891994 9.267054 4.753299 4.942589 4.476361 3.293244 2.645494 2.540840 3.363407 5.906720 1.799654 0.000000 5.634333 2.117984 4.146505 5.373931 4.510176 2.751372 3.434390 5.650115 6.674518 6.830727 7.379066 1.105036 5.312126 7.431183 7.581450 8.652977 6.249432 8.702488 7.312308 9.240997 4.377858 5.194681 5.233421 2.632365 3.092094 3.720045 3.838689 6.521105 1.786061 1.802033 0.000000 3.095136 4.248902 3.361326 2.946804 4.680461 2.818668 5.028411 2.177955 4.321477 3.452793 4.533128 4.798329 1.094496 5.582027 3.952018 5.912921 2.185648 6.747965 3.453707 6.886322 3.873144 5.543445 4.845815 2.506345 2.438751 5.177624 6.067966 3.362043 5.886763 4.747441 4.639332 0.000000 3.132590 5.179535 3.325970 2.953718 2.829455 4.737124 4.315875 4.326334 2.179114 4.535988 3.453247 6.539770 5.585726 1.093948 5.915493 3.951240 6.750906 2.183628 6.888722 3.452143 3.690417 2.635476 2.336837 5.529838 4.935574 4.638218 4.796238 3.426321 7.022755 6.727012 7.228189 5.840906 0.000000 5.677485 7.593558 5.601108 4.626309 6.938749 6.338784 8.077239 3.463413 4.274943 2.187176 2.944757 8.708609 3.953434 5.395725 1.095772 3.147783 3.451900 5.500215 2.183251 4.553817 5.251682 7.080841 7.170217 5.954593 6.659052 8.676802 8.844482 5.437932 9.588333 9.095317 8.551437 5.047654 6.389694 0.000000 5.686535 7.844484 5.587682 4.626318 6.468907 6.829872 7.885642 4.273737 3.463946 2.943580 2.187061 9.199864 5.395172 3.953175 3.147472 1.095794 5.500216 3.451328 4.553688 2.183139 5.186753 6.275810 6.578503 6.806348 7.251642 8.535346 8.481262 5.457271 9.921385 9.636971 9.319655 6.387861 5.046962 2.626518 0.000000 5.269747 6.381747 5.418030 4.829263 6.912344 5.015695 7.347212 3.426531 5.790675 3.909665 5.364747 6.838036 2.180555 7.183415 3.447826 6.491491 1.095726 8.057622 2.178108 7.761423 5.547064 7.610494 7.165344 4.308979 4.878638 7.624980 8.314704 5.236374 7.898101 6.912767 6.371838 2.514623 7.723178 4.350953 6.549903 0.000000 5.302488 7.372441 5.378541 4.832531 5.098640 6.909660 6.595355 5.792208 3.426805 5.365213 3.909216 8.804398 7.184064 2.180636 6.491966 3.447465 8.057957 1.095750 7.761549 2.177866 5.342544 4.547955 4.809862 7.514377 7.247159 7.056685 6.888460 5.300849 9.229624 9.121258 9.407971 7.720385 2.511366 6.550023 4.350653 9.127143 0.000000 6.248115 7.759990 6.263423 5.442166 7.791374 6.406528 8.583027 3.915625 5.773490 3.427509 4.784897 8.530834 3.450693 7.112818 2.178517 5.452429 2.177892 7.573720 1.095861 6.857519 6.073981 8.211793 8.071721 5.737471 6.540936 9.060022 9.460358 6.046211 9.516879 8.803138 8.123895 4.353209 7.935886 2.511845 5.109289 2.501129 8.662654 0.000000 6.271207 8.453016 6.234566 5.444381 6.535189 7.725488 8.062242 5.773928 3.916693 4.784730 3.427549 9.907361 7.113070 3.451056 5.452473 2.178682 7.573985 2.177763 6.857492 1.095853 5.919602 6.056040 6.469718 8.012477 8.154316 8.670950 8.460326 6.093049 10.458538 10.330613 10.273177 7.933741 4.351278 5.109056 2.511801 8.662626 2.501163 7.536378 0.000000 0.4656379 0.2927344 0.1977813 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= 233 233 233 233 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11436 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.842536956658 -825.947011370509 -0.104474413851 -826.128134014031 -0.181122643522 -826.135197482094 -0.007063468063 -826.142498457534 -0.007300975440 -826.143416632829 -0.000918175295 -826.143468968642 -0.000052335813 -826.143474981229 -0.000006012587 -826.143579762745 -0.000104781517 -826.143580040011 -0.000000277265 -826.143580212744 -0.000000172734 -826.143580579545 -0.000000366801 -826.143580586992 -0.000000007447 -826.143580588163 -0.000000001171 -826.143580588247 -0.000000000084 -826.143580588266 -0.000000000019 -826.143580588265 0.000000000001 -826.143580588 17 8.226592018738e+02 -5.016494768364e+03 1.820109048139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47180086e-01 -4.93430852e-01 4.03010391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015529029 0.001256155 -0.025605966 0.003474335 -0.004706316 -0.019566244 0.007629735 0.002884821 0.010710729 0.016516022 0.001475430 0.009258638 -0.000129383 -0.010436264 -0.000613710 -0.010714863 0.011554437 0.011531281 -0.009577659 0.002582615 0.014177876 0.009275384 -0.015863943 0.004552660 0.003880170 0.017298738 0.008714500 -0.012353228 -0.011092248 -0.001667905 -0.013721711 0.007549174 -0.000979999 -0.010293178 0.005964557 0.010753432 -0.007489958 0.007116496 -0.000865538 -0.003543397 -0.009732157 -0.002364990 0.008156039 0.006571873 0.001926183 0.009701297 -0.004180158 0.001080240 -0.010531571 0.008460101 -0.001988042 -0.007535542 -0.010671676 -0.003634417 0.013521866 0.003031650 0.002926059 0.014003237 0.000776406 0.002981478 -0.002084917 -0.000248359 -0.006973148 0.000481164 -0.001146359 -0.000355783 -0.003472052 0.002585706 0.000591581 0.003725782 -0.000752397 -0.001819904 -0.006811290 -0.007031677 0.001774727 -0.001810499 0.002758587 -0.001564618 0.002836774 -0.002017131 -0.001403045 0.002876336 -0.001558360 -0.001446654 -0.000415802 -0.002262244 -0.000245023 -0.000142360 -0.003108490 -0.006718294 0.002140393 0.000621839 -0.001668310 0.000325137 0.003429004 -0.001294623 0.000493458 -0.003517479 -0.001887951 0.005957442 -0.000565696 0.000899059 0.005498803 0.002208977 0.001021479 -0.000922286 0.004783130 -0.000104532 0.000460535 -0.004901338 -0.000792322 0.002503409 0.004023999 0.000551553 0.003621407 -0.003141401 0.000109544 0.025605966 0.007099084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.170128987981 -826.170142768672 -0.000013780691 -826.170142452097 0.000000316575 -826.170142965269 -0.000000513172 -826.170142971273 -0.000000006004 -826.170142973714 -0.000000002442 -826.170142974037 -0.000000000323 -826.170142974051 -0.000000000013 -826.170142974 8 8.219163386494e+02 -4.954912156434e+03 1.790004266935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 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 -18.762553 -13.975829 -9.968705 -9.916981 -9.916772 -9.911301 -9.911082 -9.911046 -9.910858 -9.910635 -9.910452 -9.909759 -9.909501 -9.908653 -9.908351 -9.905533 -9.903987 -9.901878 -9.901472 -9.882246 -0.930601 -0.835676 -0.808388 -0.771013 -0.731004 -0.708577 -0.687288 -0.677025 -0.651522 -0.647936 -0.619911 -0.591177 -0.572177 -0.535485 -0.531499 -0.523290 -0.502467 -0.499751 -0.479167 -0.446859 -0.445530 -0.431734 -0.417841 -0.413949 -0.398472 -0.392723 -0.388841 -0.383067 -0.374968 -0.372230 -0.365875 -0.365251 -0.349106 -0.331133 -0.326950 -0.324853 -0.320319 -0.311124 -0.308015 -0.303558 -0.301355 -0.296628 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1.412692 1.178644 1.163648 1.240567 1.272524 1.324250 1.333591 1.257928 1.286456 1.306566 1.390547 1.069427 1.143361 1.081837 1.461733 1.293393 1.373866 1.099506 1.279969 1.350056 1.391634 1.499019 1.469492 1.425635 1.621820 1.444076 1.115205 1.540951 1.239051 1.769032 1.362026 1.650141 1.460127 1.410773 1.477377 1.509980 1.503492 1.463656 1.291711 1.274600 1.199231 1.152849 1.187385 1.269439 1.287280 1.212890 1.438478 1.290414 1.639066 1.208471 1.486180 1.482251 1.249920 1.138472 1.189708 1.386821 1.352406 1.589832 1.353410 1.368409 1.554678 1.554926 1.335537 1.485954 1.562419 1.216665 1.447000 1.390683 1.404127 1.342587 1.432549 1.445551 1.372653 1.427961 1.473411 1.504733 1.434695 1.360924 1.617597 1.525851 1.349811 1.462539 1.362302 1.734155 1.494016 1.523605 1.923528 1.964436 1.684871 1.600287 1.794388 2.029387 2.044061 1.836039 1.914252 1.924211 1.679495 1.713569 1.986565 2.178298 2.095922 1.615355 1.971232 1.965812 2.162960 1.939589 2.162714 2.043207 1.959746 1.968008 2.045566 2.495918 1.825739 1.873782 2.100844 2.045949 1.952568 1.999079 2.048088 1.853196 2.687088 3.223023 1.935583 2.047385 1.870935 3.377922 2.283295 2.115314 2.230391 2.841733 2.763860 2.298685 2.477930 2.215616 2.529546 2.348000 2.537012 2.847557 3.030753 2.563357 2.680535 2.819198 2.922755 2.943977 2.859331 2.941160 2.934187 2.937922 2.805958 2.946931 2.920204 2.838008 2.800674 2.670994 2.887345 2.699432 2.737936 2.615838 2.639663 2.573433 2.600599 2.739717 2.793955 2.720003 2.805842 2.656494 3.009308 2.922800 2.876125 2.826112 2.873526 3.050252 2.893504 3.422236 2.940830 2.925341 3.821217 3.245254 5.108261 57.410146 57.406905 57.409598 57.401145 57.405596 57.403592 57.402597 57.406153 57.412166 57.397718 57.396517 57.402080 57.404605 57.384381 57.394528 57.397442 57.390920 57.383328 80.072213 105.845858 8.219163386494D+02 PT14234.700S Sun Dec 3 16:38:35 2017 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.400871 -0.040819 -0.160697 -0.287493 -0.496497 -0.458395 -0.437972 0.384645 0.460898 0.109668 0.142360 -0.638142 -0.387535 -0.421990 -0.415376 -0.416569 -0.275892 -0.279379 -0.237557 -0.238122 0.269062 0.251750 0.217762 0.237162 0.230028 0.219509 0.227130 0.318977 0.233751 0.177777 0.245860 0.228390 0.227152 0.246092 0.245750 0.230444 0.229683 0.229623 0.229833 0.00000 -9.91130 -9.91108 -9.91105 -9.91086 -9.91064 -9.91045 -9.90976 -9.90950 -9.90865 -9.90835 -9.90553 -9.90399 -9.90188 -9.90147 -9.88225 -0.93060 -0.83568 -0.80839 -0.77101 -0.73100 -0.70858 -0.68729 -0.67703 -0.65152 -0.64794 -0.61991 -0.59118 -0.57218 -0.53548 -0.53150 -0.52329 -0.50247 -0.49975 -0.47917 -0.44686 -0.44553 -0.43173 -0.41784 -0.41395 -0.39847 -0.39272 -0.38884 -0.38307 -0.37497 -0.37223 -0.36587 -0.36525 -0.34911 -0.33113 -0.32695 -0.32485 -0.32032 -0.31112 -0.30801 -0.30356 -0.30135 -0.29663 -0.28184 -0.27313 -0.26840 -0.25775 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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 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 -18.76255 -13.97583 -9.96870 -9.91698 -9.91677 -9.91130 -9.91108 -9.91105 -9.91086 -9.91064 -9.91045 -9.90976 -9.90950 -9.90865 -9.90835 -9.90553 -9.90399 -9.90188 -9.90147 -9.88225 -0.93060 -0.83568 -0.80839 -0.77101 -0.73100 -0.70858 -0.68729 -0.67703 -0.65152 -0.64794 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85940 0.94487 0.92823 1.13195 1.34230 0.95643 0.36394 0.54488 0.24212 1.15942 0.83085 0.83552 0.73589 0.90654 0.89317 1.20750 0.06341 0.05299 0.38304 1.17436 0.81395 0.72754 0.57812 0.85196 0.85111 0.90460 0.02717 0.04121 0.14835 1.17446 0.81359 0.72782 0.66013 0.89939 0.88161 0.73038 0.11702 0.01993 0.01758 1.17428 0.81418 0.72353 0.63681 0.84473 0.88023 0.93921 0.06815 0.16698 0.21043 1.17434 0.81414 0.73026 0.65105 0.81205 0.89782 0.91956 0.06194 0.15167 0.21769 1.17437 0.81417 0.73128 0.63504 0.89404 0.81438 0.90987 0.12168 0.09000 0.22661 1.17437 0.81367 0.75035 0.41345 0.88598 0.91344 0.79407 -0.07048 -0.06619 0.19610 1.17437 0.81366 0.75086 0.41189 0.87594 0.92467 0.79164 -0.05592 -0.09092 0.19375 1.17435 0.81370 0.75218 0.47342 0.89981 0.91554 0.79456 -0.05287 -0.07470 0.18551 1.17435 0.81370 0.75212 0.47194 0.90797 0.90632 0.79582 -0.07323 -0.03875 0.16944 1.17428 0.81435 0.73449 0.68359 0.83228 0.91563 0.93184 0.12416 0.19737 0.22345 1.17436 0.81397 0.75163 0.55868 0.91697 0.91732 0.78734 0.21048 0.00303 0.23481 1.17436 0.81397 0.75147 0.56028 0.91322 0.92448 0.78399 0.13528 0.08034 0.23112 1.17436 0.81402 0.74916 0.55564 0.91314 0.91438 0.79211 0.20023 0.04803 0.23904 1.17436 0.81401 0.74915 0.55572 0.90858 0.91997 0.79123 0.15706 0.09409 0.23647 1.17441 0.81413 0.75378 0.53727 0.88698 0.93394 0.78208 0.02657 0.13615 0.21271 1.17441 0.81413 0.75385 0.53674 0.88747 0.93573 0.77959 0.00752 0.15664 0.21302 1.17442 0.81413 0.75534 0.53354 0.89349 0.92810 0.77874 0.06015 0.08396 0.21030 1.17442 0.81413 0.75530 0.53368 0.90731 0.91465 0.77852 0.12740 0.00865 0.21854 0.51568 0.20603 0.51722 0.25915 0.51400 0.24046 0.51850 0.24054 0.51057 0.28508 0.51249 0.30367 0.51767 0.26187 0.48734 0.17062 0.51330 0.26377 0.50852 0.30666 0.51326 0.26213 0.51600 0.22151 0.51637 0.22789 0.51609 0.24339 0.51612 0.24322 0.51583 0.25581 0.51582 0.25604 0.51586 0.25647 0.51587 0.25652 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.446494 -0.068339 -0.118365 -0.041898 -0.458524 -0.430523 -0.411442 0.195239 0.210073 0.118502 0.120307 -0.631431 -0.368579 -0.368523 -0.400121 -0.400646 -0.258027 -0.259104 -0.232170 -0.232605 0.278298 0.223627 0.245539 0.240958 0.204351 0.183845 0.220461 0.342039 0.222930 0.184826 0.224603 0.262486 0.255731 0.240519 0.240658 0.228368 0.228141 0.227675 0.227614 0.00000 5.27634739e-01 1.30308806e-01 -2.18281914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3411 0.3312 -0.5548 1.4887 -108.9889 -105.6284 -122.3976 -1.1214 4.2412 0.0117 3.3494 6.7099 -10.0593 -1.1214 4.2412 0.0117 57.0145 19.3910 -14.5450 26.4959 5.0147 17.8999 22.9771 5.1402 -0.1599 3.5785 -4232.3615 -2457.9849 -431.8787 -16.2506 88.8368 -18.2817 16.3744 -4.3833 14.8686 -1118.5117 -870.1772 -570.4403 2.8543 24.4992 -1.3707 0 -826.170143 9.965E-9 2.168E-5 2.4901911,4.9886584,-7.4788495,-0.8337429,3.1532187,0.0086853 C01 [X(C18H19N1O1)] 0.5276347 0.1303088 -0.2182819 @ 0.000007284 0.000012442 -0.000007365 -0.000018739 -0.000080538 -0.000093555 -0.000022402 -0.000000907 0.000018021 -0.000013108 0.000008793 0.000011477 0.000040663 -0.000007399 -0.000024537 -0.000002957 -0.000011719 0.000040767 -0.000000348 0.000109728 0.000103854 -0.000037584 -0.000012398 -0.000029959 0.000016502 0.000005154 0.000011689 0.000007725 0.000020820 0.000017112 0.000000233 -0.000001877 -0.000012731 0.000033691 -0.000020507 0.000028461 0.000017059 -0.000009597 0.000011083 -0.000004048 -0.000011794 0.000002018 -0.000008895 -0.000007360 0.000004694 0.000004046 0.000004578 -0.000001716 0.000001004 0.000006299 0.000009280 -0.000000139 0.000009977 -0.000010779 -0.000005843 0.000010702 0.000004814 0.000005100 0.000006269 -0.000000854 0.000015736 -0.000009359 -0.000000691 0.000004861 0.000000423 -0.000001023 -0.000009368 -0.000002147 -0.000007438 0.000000099 0.000002291 -0.000006126 -0.000005358 -0.000001259 -0.000007459 -0.000004456 -0.000020034 -0.000027601 -0.000003080 -0.000019960 -0.000018486 -0.000002571 0.000005048 0.000001279 -0.000001789 -0.000003738 -0.000002910 -0.000002806 0.000002435 -0.000011490 -0.000005449 -0.000003847 -0.000001174 -0.000005352 0.000007062 0.000004247 0.000007121 0.000005044 -0.000005693 -0.000001644 -0.000002271 0.000000470 0.000000182 0.000003322 -0.000001722 -0.000008803 -0.000000506 0.000006313 0.000007742 0.000002366 -0.000003910 -0.000006232 0.000002642 0.000005554 0.000001922 0.000001823 -0.000003913 246.19869999999986 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223295 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25908.inp" -scrdir="/scratch/" chk=000223295-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 000223295 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000115 0.000023 0.004133 0.001025 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.329619e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.8214104683 238 556 238 71 71 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 39 39 39 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 0 246.19869999999986 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117509 0.000000 2.426817 2.359872 0.000000 1.482401 3.787207 1.557043 0.000000 2.918052 2.408564 1.568164 2.624280 0.000000 3.034504 1.481195 1.548956 2.625516 2.444574 0.000000 3.880095 1.486920 2.480183 3.797853 1.555336 2.363805 0.000000 2.512391 4.527226 2.581088 1.542254 3.994636 3.136090 4.955286 0.000000 2.522761 4.912205 2.566175 1.544053 3.208016 3.973163 4.675874 2.388390 0.000000 3.555199 5.639142 3.518791 2.440263 4.839313 4.359787 5.993969 1.425614 2.359425 0.000000 3.560655 5.833447 3.510375 2.440617 4.460721 4.762280 5.851811 2.358772 1.425940 1.479037 0.000000 5.153647 1.468737 3.738911 5.037674 3.755840 2.490883 2.488525 5.607311 6.290183 6.818834 7.176624 0.000000 3.190143 4.708222 3.351659 2.661608 4.812623 3.242093 5.429893 1.405404 3.772270 2.456614 3.691020 5.476286 0.000000 3.217255 5.465976 3.319292 2.664959 3.306717 4.821000 4.860514 3.773578 1.405337 3.691657 2.456163 6.880417 5.133171 0.000000 4.794301 6.680215 4.755388 3.779200 6.167088 5.364789 7.220203 2.465233 3.741497 1.410712 2.625764 7.741451 2.857717 5.018457 0.000000 4.806311 7.040508 4.738547 3.779874 5.487643 6.080979 6.951012 3.740775 2.465803 2.625047 1.410499 8.431780 5.017875 2.857407 3.314978 0.000000 4.519015 5.916627 4.629881 3.916036 6.145868 4.500429 6.760669 2.432812 4.752922 2.814061 4.271210 6.591212 1.418396 6.152337 2.459444 5.402946 0.000000 4.547326 6.741803 4.595711 3.919151 4.595515 6.127431 6.140448 4.754081 2.433352 4.271472 2.813553 8.185273 6.152630 1.418764 5.403199 2.458859 6.982178 0.000000 5.176153 6.787287 5.199889 4.347331 6.715760 5.409716 7.541398 2.819835 4.740690 2.431900 3.860987 7.629200 2.462191 6.105226 1.415484 4.707328 1.416536 6.667803 0.000000 5.197856 7.426423 5.172812 4.349620 5.530988 6.656991 7.063565 4.741228 2.820908 3.861026 2.431941 8.871496 6.105413 2.462451 4.707597 1.415542 6.667982 1.416184 6.080440 0.000000 3.376030 2.730294 1.105963 2.159676 2.192484 2.157495 3.046392 2.802365 2.707800 3.390814 3.340226 4.127881 3.643934 3.473540 4.519518 4.428893 4.711411 4.528897 5.067796 4.919887 0.000000 3.735996 3.094594 2.214372 3.196813 1.102646 3.308133 2.217311 4.538172 3.302183 5.114051 4.487298 4.467990 5.520335 3.093239 6.440930 5.287420 6.769576 4.166355 7.157453 5.140833 2.352556 0.000000 2.441312 3.221864 2.204603 2.657043 1.102081 3.061133 2.193469 4.162579 3.154283 5.021402 4.543242 4.412904 5.014213 3.046989 6.399794 5.541047 6.392008 4.391286 6.977094 5.466952 3.032738 1.792249 0.000000 3.726352 2.132260 2.224950 3.086307 3.411684 1.103833 3.333696 3.062955 4.399256 4.208752 4.885902 2.822705 2.859384 5.433854 4.971854 6.203225 3.892073 6.645047 4.826431 6.967614 2.416126 4.131748 4.094353 0.000000 2.622410 2.170054 2.199918 2.764291 2.886362 1.119571 2.753109 3.257879 4.259126 4.634663 5.112175 2.767081 3.144845 5.104205 5.624501 6.485166 4.470557 6.477853 5.544618 7.062305 3.074578 3.919652 3.129267 1.808965 0.000000 3.859062 2.161151 3.146376 4.189312 2.203317 2.834061 1.119860 5.375994 5.171596 6.530244 6.426281 2.676021 5.734415 5.311601 7.768281 7.570034 7.112500 6.649587 8.009883 7.655173 3.935444 3.014596 2.321259 3.866166 2.776733 0.000000 4.896653 2.138182 3.333733 4.717914 2.235064 3.313475 1.105587 5.893201 5.397397 6.822857 6.562089 2.881973 6.425806 5.398859 8.047936 7.542382 7.717778 6.557506 8.433288 7.528786 3.645552 2.410445 2.905827 4.159316 3.817726 1.797185 0.000000 0.991124 5.089264 3.295563 2.020947 3.835175 3.930673 4.862471 2.657989 2.679521 3.479993 3.492056 6.092756 3.314867 3.366599 4.615380 4.640812 4.477534 4.533541 5.020419 5.064479 4.133814 4.556875 3.268924 4.497163 3.460847 4.796818 5.865461 0.000000 6.016548 2.115830 4.470512 5.877393 4.197835 3.432233 2.749910 6.558328 7.005505 7.704920 7.943061 1.105168 6.522911 7.445819 8.661862 9.127147 7.633191 8.703039 8.617671 9.458724 4.750970 4.728513 4.893318 3.791641 3.791529 2.958535 2.707349 6.983097 0.000000 5.018968 2.170132 4.133346 5.219152 4.074147 2.832065 2.816788 5.817453 6.569372 7.136958 7.529057 1.121064 5.580175 7.147633 8.077138 8.836955 6.740847 8.517391 7.891995 9.267055 4.753299 4.942589 4.476362 3.293244 2.645494 2.540841 3.363408 5.906721 1.799654 0.000000 5.634333 2.117984 4.146505 5.373930 4.510177 2.751372 3.434390 5.650115 6.674518 6.830727 7.379066 1.105037 5.312126 7.431183 7.581450 8.652977 6.249433 8.702488 7.312309 9.240997 4.377859 5.194682 5.233422 2.632365 3.092094 3.720045 3.838689 6.521105 1.786062 1.802033 0.000000 3.095135 4.248903 3.361325 2.946804 4.680461 2.818668 5.028410 2.177955 4.321477 3.452793 4.533128 4.798329 1.094495 5.582027 3.952018 5.912922 2.185648 6.747965 3.453707 6.886322 3.873144 5.543445 4.845815 2.506345 2.438751 5.177624 6.067966 3.362043 5.886763 4.747441 4.639332 0.000000 3.132590 5.179535 3.325970 2.953718 2.829455 4.737124 4.315875 4.326334 2.179113 4.535988 3.453246 6.539769 5.585725 1.093948 5.915492 3.951240 6.750906 2.183628 6.888722 3.452143 3.690417 2.635476 2.336836 5.529837 4.935573 4.638218 4.796238 3.426321 7.022755 6.727013 7.228189 5.840906 0.000000 5.677484 7.593558 5.601107 4.626309 6.938748 6.338784 8.077238 3.463412 4.274943 2.187176 2.944757 8.708609 3.953435 5.395725 1.095772 3.147783 3.451900 5.500215 2.183251 4.553817 5.251682 7.080841 7.170217 5.954593 6.659051 8.676802 8.844482 5.437931 9.588333 9.095317 8.551437 5.047654 6.389693 0.000000 5.686534 7.844484 5.587682 4.626318 6.468906 6.829872 7.885642 4.273737 3.463946 2.943580 2.187061 9.199864 5.395172 3.953175 3.147472 1.095795 5.500216 3.451327 4.553688 2.183140 5.186752 6.275810 6.578502 6.806348 7.251642 8.535346 8.481261 5.457271 9.921385 9.636971 9.319655 6.387861 5.046962 2.626518 0.000000 5.269747 6.381748 5.418030 4.829263 6.912345 5.015695 7.347212 3.426531 5.790676 3.909665 5.364747 6.838036 2.180555 7.183414 3.447826 6.491491 1.095726 8.057622 2.178108 7.761423 5.547064 7.610494 7.165344 4.308980 4.878639 7.624980 8.314704 5.236374 7.898101 6.912766 6.371838 2.514624 7.723177 4.350953 6.549903 0.000000 5.302487 7.372441 5.378541 4.832532 5.098640 6.909660 6.595355 5.792208 3.426805 5.365213 3.909217 8.804397 7.184063 2.180636 6.491966 3.447465 8.057957 1.095751 7.761550 2.177867 5.342545 4.547956 4.809861 7.514377 7.247159 7.056685 6.888459 5.300848 9.229625 9.121258 9.407972 7.720385 2.511366 6.550023 4.350653 9.127143 0.000000 6.248115 7.759990 6.263423 5.442166 7.791375 6.406528 8.583027 3.915625 5.773490 3.427509 4.784897 8.530834 3.450694 7.112818 2.178518 5.452430 2.177892 7.573721 1.095861 6.857520 6.073981 8.211793 8.071721 5.737472 6.540936 9.060023 9.460358 6.046211 9.516879 8.803138 8.123895 4.353209 7.935886 2.511845 5.109289 2.501129 8.662654 0.000000 6.271207 8.453017 6.234566 5.444381 6.535189 7.725488 8.062242 5.773928 3.916693 4.784730 3.427549 9.907360 7.113070 3.451056 5.452473 2.178682 7.573986 2.177763 6.857493 1.095853 5.919602 6.056040 6.469718 8.012477 8.154316 8.670951 8.460327 6.093048 10.458538 10.330614 10.273178 7.933741 4.351278 5.109056 2.511802 8.662626 2.501163 7.536379 0.000000 C18H19NO 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 0 246.19869999999986 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,5,7,6,3,10,11,8,9,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3/rA:39ONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s2s5;s4;s4;s8;s9s10;s2;s8;s9;s10;s11;s13;s14;s15s17;s16s18;s3;s5;s5;s6;s6;s7;s7;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4656379 0.2927344 0.1977813 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= 12561 NPrTT= 64023 LenC2= 11436 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.876990792787 -825.984335984199 -0.107345191412 -826.144701119477 -0.160365135278 -826.156723991605 -0.012022872128 -826.168190678527 -0.011466686922 -826.170111081635 -0.001920403108 -826.170159219353 -0.000048137718 -826.170164562294 -0.000005342940 -826.170144625393 0.000019936901 -826.170144766116 -0.000000140722 -826.170144953704 -0.000000187588 -826.170145211724 -0.000000258020 -826.170145221308 -0.000000009583 -826.170145221581 -0.000000000273 -826.170145221590 -0.000000000009 -826.170145221615 -0.000000000025 -826.170145222 16 8.219163405847e+02 -4.954912157767e+03 1.790004261492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296771. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.82D+02 1.47D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.32D+01 2.05D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.48D-01 7.49D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.62D-04 1.18D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.01D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.95D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.23D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.034 9.160 257.262 24.369 -1.894 120.676 396.044 17.597 498.428 79.963 -7.879 224.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3812.200S Sun Dec 3 16:54:39 2017 -18.76255 -13.97583 -9.96870 -9.91698 -9.91677 -9.91130 -9.91108 -9.91105 -9.91086 -9.91064 -9.91045 -9.90976 -9.90950 -9.90865 -9.90835 -9.90553 -9.90399 -9.90188 -9.90147 -9.88225 -0.93060 -0.83568 -0.80839 -0.77101 -0.73100 -0.70858 -0.68729 -0.67703 -0.65152 -0.64794 -0.61991 -0.59118 -0.57218 -0.53548 -0.53150 -0.52329 -0.50247 -0.49975 -0.47917 -0.44686 -0.44553 -0.43173 -0.41784 -0.41395 -0.39847 -0.39272 -0.38884 -0.38307 -0.37497 -0.37223 -0.36587 -0.36525 -0.34911 -0.33113 -0.32695 -0.32485 -0.32032 -0.31112 -0.30801 -0.30356 -0.30135 -0.29663 -0.28184 -0.27313 -0.26840 -0.25775 -0.23708 -0.22834 -0.21757 -0.19772 -0.15048 -0.06967 -0.05573 -0.03220 -0.00393 0.05034 0.07116 0.08057 0.08693 0.09377 0.10433 0.10825 0.11440 0.11550 0.12179 0.12557 0.12911 0.13214 0.13580 0.14127 0.14648 0.16053 0.16320 0.17152 0.17551 0.17652 0.18572 0.18876 0.19345 0.19975 0.20653 0.20923 0.21518 0.22315 0.22863 0.23503 0.23957 0.24530 0.24889 0.26111 0.26364 0.26909 0.27252 0.27508 0.28046 0.28814 0.29080 0.29661 0.31245 0.31951 0.32286 0.33038 0.33137 0.33743 0.34447 0.35105 0.35500 0.36191 0.36368 0.36582 0.37553 0.37833 0.38428 0.38925 0.39503 0.40161 0.40380 0.41338 0.41787 0.42126 0.42879 0.43043 0.43932 0.44819 0.44998 0.46040 0.46735 0.47918 0.48969 0.49305 0.50344 0.51321 0.51555 0.53821 0.55324 0.55550 0.56419 0.58362 0.59430 0.60019 0.60794 0.61891 0.63680 0.64372 0.64852 0.65997 0.68432 0.68685 0.69693 0.71829 0.77746 0.79861 0.80873 0.81670 0.81808 0.83134 0.85360 0.86677 0.87956 0.88925 0.91596 0.93238 0.93635 0.94366 0.95188 0.95855 0.98378 0.99308 0.99415 1.00775 1.00870 1.02462 1.03882 1.06283 1.08138 1.09407 1.12436 1.14027 1.15528 1.16586 1.17916 1.18771 1.19612 1.20688 1.22105 1.24694 1.26042 1.27091 1.29749 1.32920 1.35159 1.37910 1.43279 1.48083 1.49431 1.56906 1.58160 1.73417 22.29654 22.44736 22.51004 22.53595 22.57731 22.58812 22.59377 22.62151 22.62325 22.65923 22.67543 22.68728 22.71417 22.71624 22.73523 22.75910 22.80770 22.81675 31.55757 41.54927 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.446492 -0.068339 -0.118355 -0.041896 -0.458542 -0.430534 -0.411422 0.195245 0.210070 0.118501 0.120295 -0.631448 -0.368570 -0.368511 -0.400123 -0.400648 -0.258034 -0.259101 -0.232167 -0.232604 0.278294 0.223628 0.245545 0.240960 0.204352 0.183844 0.220459 0.342038 0.222933 0.184828 0.224607 0.262481 0.255731 0.240516 0.240660 0.228372 0.228140 0.227674 0.227614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.104455 -0.068339 0.159939 -0.041896 0.010631 0.014778 -0.007119 0.195245 0.210070 0.118501 0.120295 0.000921 -0.106089 -0.112780 -0.159606 -0.159988 -0.029663 -0.030961 -0.004493 -0.004990 0.00000 -5.28315197e-01 1.30781735e-01 2.16351053e-01 2.29033688e+02 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