Gaussian 09 GINC-KIMIK2125 CBGUSER 000087064 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,6,11,5,12,4,9,10,13,14,3,2,1/E:(8,9)(10,11)/CRV:6.3,12.3/rA:35ONC3CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s2;s2;s8;s3s11;s1s9;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/" chk=000087064.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087064 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 13 14 3 9 10 4 12 5 15 16 6 17 18 7 19 20 8 21 22 11 23 24 13 25 26 14 27 28 12 29 30 31 32 33 34 35 1.4298 1.4297 1.364 1.463 1.463 1.5143 1.3471 1.5324 1.0985 1.0967 1.5359 1.0952 1.0982 1.5315 1.0985 1.0961 1.5345 1.0981 1.0965 1.5274 1.0975 1.0978 1.524 1.0959 1.0966 1.5242 1.0971 1.0907 1.4984 1.0943 1.0972 1.0879 1.0945 1.0967 1.0966 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 9 2 2 4 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 8 8 21 7 7 7 11 11 23 2 2 2 13 13 25 2 2 2 14 14 27 8 8 8 12 12 29 3 3 11 1 1 1 9 9 32 1 1 1 10 10 34 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 9 10 10 4 12 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 12 29 30 29 30 30 11 31 31 9 32 33 32 33 33 10 34 35 34 35 35 110.9323 122.3915 122.3943 114.6665 115.7678 122.2108 122.0206 114.2636 109.6612 110.6087 108.9631 109.572 103.1823 115.7666 111.719 107.0358 108.8113 106.9745 105.9605 115.0569 106.3726 110.6273 107.1064 111.2819 105.784 115.0755 108.0653 110.6884 106.6598 110.3843 105.4055 115.9424 108.8794 108.1156 108.2251 109.2237 106.0098 109.309 112.6719 108.73 107.8724 110.0858 108.1531 109.3161 108.0315 114.7635 109.5559 108.0358 107.0441 112.4508 110.0044 109.0504 111.737 108.4295 104.8442 125.5096 120.055 114.3289 110.3508 107.8446 109.2703 110.0552 111.4636 107.7512 110.3683 109.3389 107.7575 111.4723 110.0317 107.764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 12 12 12 2 2 4 4 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 8 8 29 29 30 30 1 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 9 32 33 10 34 35 4 12 4 12 13 25 26 13 25 26 14 27 28 14 27 28 5 15 16 5 15 16 11 31 11 31 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 29 30 12 29 30 12 29 30 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 3 31 3 31 3 31 -61.7909 177.9675 61.105 61.7609 -61.2031 -178.0694 -150.307 30.0089 38.6364 -141.0477 136.2971 16.3775 -103.5013 -52.0081 -171.9277 68.1934 -136.3309 104.5181 -14.7978 51.9746 -67.1764 173.5077 -97.5095 25.1443 138.2908 82.1752 -155.1709 -42.0244 178.0438 2.0186 -1.6207 -177.6459 -77.2153 48.0729 163.6436 159.7519 -74.9599 40.6108 47.5365 172.8247 -71.6045 74.8291 -166.7605 -52.3344 -51.9356 66.4748 -179.0991 -165.9963 -47.5858 66.8403 -101.361 139.5901 24.6379 140.6401 21.5912 -93.361 25.4698 -93.5792 151.4686 52.0463 -70.2257 175.0304 171.874 49.602 -65.1419 -74.1089 163.6192 48.8752 51.0425 -74.1888 171.3453 173.6599 48.4286 -66.0373 -71.3582 163.4105 48.9446 55.2019 174.1058 -66.4034 178.0297 -63.0663 56.4245 -64.1651 54.7389 174.2297 -55.1424 66.568 -173.935 63.0601 -175.2295 -55.7325 179.3419 -58.9477 60.5493 -90.6844 85.5403 33.5948 -150.1805 148.655 -35.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7543 LenP2D= 25406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.16D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00539 0.00650 0.00731 0.00776 0.01095 0.01113 0.01388 0.01685 0.01752 0.01851 0.02229 0.02703 0.03104 0.03324 0.03340 0.03905 0.04332 0.04488 0.04556 0.04653 0.04915 0.04972 0.05163 0.05246 0.05359 0.05603 0.05717 0.05922 0.06279 0.06338 0.06781 0.07188 0.07928 0.08667 0.08814 0.08869 0.08910 0.09012 0.09110 0.09165 0.09306 0.09511 0.10023 0.10460 0.10940 0.11632 0.11715 0.12539 0.12710 0.13166 0.13466 0.15146 0.15263 0.16109 0.16173 0.16971 0.20055 0.21064 0.22200 0.22360 0.24410 0.27358 0.28275 0.28320 0.28603 0.28755 0.29106 0.29270 0.30055 0.30802 0.32613 0.33585 0.33852 0.33889 0.33895 0.33943 0.33949 0.33973 0.34002 0.34034 0.34053 0.34066 0.34080 0.34124 0.34130 0.34219 0.34262 0.34292 0.34390 0.34535 0.34799 0.35228 0.35291 0.36442 0.38041 0.40069 0.54362 0.56654 RFO step: Lambda=-5.10138411D-07. 1 2 3 0.00197478 0.00000302 0.00000000 0.00001518 0.00001509 0.00001509 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 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 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 2.78118 2.78134 2.70617 2.79299 2.80931 2.89120 2.59588 2.94486 2.09145 2.09190 2.93645 2.09558 2.09777 2.94265 2.09496 2.09740 2.92836 2.09464 2.09252 2.94774 2.09766 2.09619 2.90678 2.08917 2.10959 2.90356 2.10887 2.08402 2.86107 2.09287 2.09457 2.07284 2.08377 2.10127 2.10157 2.08363 1.90057 2.05828 2.06041 1.95183 2.00960 2.14188 2.12872 2.03816 1.89547 1.89459 1.90361 1.88244 1.83950 2.03692 1.91457 1.87344 1.89329 1.88091 1.85629 2.02273 1.86566 1.90721 1.89788 1.91667 1.84481 2.01612 1.90786 1.89985 1.87710 1.90229 1.85387 2.00282 1.91004 1.89194 1.89065 1.90367 1.85952 1.92888 1.89799 1.94542 1.89587 1.91301 1.88135 1.93062 1.92959 1.91863 1.90045 1.90415 1.87944 1.97897 1.89458 1.88690 1.92935 1.91829 1.85084 2.16485 2.09240 2.02402 1.95456 1.84289 1.91030 1.93237 1.91062 1.91190 1.93916 1.91293 1.84317 1.91573 1.93678 1.91486 -1.02489 -3.12939 1.09725 1.03198 -1.08826 3.13342 -2.99960 0.06043 0.85030 -2.37285 2.87955 0.79997 -1.27172 -0.92885 -3.00843 1.20307 -2.86380 1.31285 -0.75982 0.94549 -1.16105 3.04947 -1.80396 0.35637 2.34789 1.41851 -2.70434 -0.71282 -3.07915 0.13157 -0.02460 -3.09706 -1.29281 0.86868 2.87861 2.83422 -1.28748 0.72245 0.84484 3.00633 -1.26692 1.22044 -2.94430 -0.95564 -0.95190 1.16655 -3.12798 -2.95493 -0.83648 1.15218 -1.75770 2.40631 0.38836 2.42435 0.30518 -1.71277 0.41350 -1.70567 2.55957 0.94185 -1.18739 3.07430 3.07749 0.94825 -1.07324 -1.20293 2.95102 0.92952 0.90118 -1.25008 3.03271 3.04091 0.88965 -1.11075 -1.22490 2.90703 0.90663 0.97898 3.03067 -1.14297 3.05985 -1.17165 0.93789 -1.17185 0.87983 2.98937 -1.00118 1.11742 -3.04631 1.12261 -3.04198 -0.92251 -3.11377 -0.99517 1.12429 -1.59688 1.47805 0.53515 -2.67310 2.57234 -0.63592 -0.00007 -0.00021 0.00023 0.00005 0.00007 0.00002 0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00006 0.00004 0.00005 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00004 0.00015 -0.00007 -0.00008 -0.00013 0.00013 0.00000 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00018 -0.00025 -0.00001 0.00002 -0.00009 -0.00003 0.00001 -0.00008 0.00001 0.00004 0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00009 0.00003 0.00003 0.00009 -0.00006 0.00002 0.00015 0.00000 0.00004 -0.00001 0.00007 0.00001 -0.00001 0.00003 0.00006 0.00008 0.00002 0.00033 0.00061 0.00021 0.00015 -0.00013 0.00035 -0.00022 0.00011 -0.00011 -0.00015 -0.00003 0.00002 0.00016 0.00006 0.00000 -0.00003 0.00000 -0.00006 0.00002 0.00004 0.00000 -0.00003 0.00004 -0.00010 0.00006 -0.00001 -0.00002 -0.00001 -0.00008 0.00007 0.00006 0.00015 -0.00009 -0.00009 0.00008 -0.00006 -0.00001 -0.00008 0.00015 -0.00005 0.00028 -0.00034 0.00006 -0.00003 -0.00009 -0.00002 0.00006 0.00008 0.00000 -0.00005 0.00016 -0.00002 -0.00015 0.00002 0.00006 -0.00021 0.00012 0.00014 -0.00020 -0.00001 0.00011 0.00018 0.00001 -0.00009 0.00004 0.00012 -0.00002 -0.00009 0.00002 -0.00006 -0.00004 -0.00014 -0.00008 -0.00017 -0.00017 -0.00014 0.00132 0.00120 -0.00066 -0.00077 -0.00197 -0.00236 -0.00249 -0.00019 -0.00058 -0.00071 0.00183 0.00183 0.00190 -0.00014 -0.00013 -0.00007 0.00012 0.00007 0.00013 0.00021 0.00016 0.00022 0.00047 -0.00009 0.00035 -0.00021 -0.00025 -0.00020 -0.00020 -0.00016 -0.00011 -0.00011 -0.00035 -0.00030 -0.00029 -0.00046 -0.00038 -0.00033 -0.00050 -0.00043 -0.00037 -0.00050 -0.00042 -0.00037 0.00049 0.00062 0.00057 0.00044 0.00057 0.00052 0.00040 0.00053 0.00047 0.00018 0.00003 0.00014 0.00008 -0.00007 0.00004 0.00015 0.00000 0.00011 -0.00005 0.00006 -0.00008 0.00000 0.00012 -0.00002 0.00001 0.00012 -0.00002 0.00007 0.00004 0.00005 0.00037 0.00034 0.00036 0.00042 0.00039 0.00040 0.00047 0.00058 0.00045 0.00038 0.00049 0.00036 0.00045 0.00057 0.00044 -0.00027 0.00027 -0.00021 0.00033 -0.00022 0.00032 -0.00011 -0.00040 0.00031 0.00000 0.00019 0.00021 0.00007 -0.00016 -0.00003 0.00002 0.00002 0.00009 0.00006 0.00003 0.00002 0.00005 0.00005 0.00001 0.00003 0.00003 0.00005 0.00002 0.00014 -0.00014 0.00013 0.00013 0.00002 -0.00001 0.00020 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 0.00003 0.00004 0.00043 -0.00005 -0.00048 -0.00037 0.00003 0.00042 0.00023 0.00000 -0.00004 -0.00025 0.00012 -0.00009 0.00026 -0.00021 -0.00007 -0.00003 0.00006 -0.00001 0.00007 -0.00022 0.00012 0.00006 0.00000 -0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00005 -0.00001 -0.00002 0.00007 -0.00007 -0.00002 -0.00039 -0.00038 0.00037 0.00023 -0.00007 0.00026 -0.00022 0.00013 -0.00020 0.00017 -0.00005 0.00017 0.00019 -0.00008 -0.00007 0.00007 -0.00013 0.00001 0.00009 -0.00015 -0.00002 -0.00019 0.00003 0.00008 0.00006 -0.00011 0.00014 0.00020 0.00031 -0.00007 -0.00036 -0.00014 0.00009 -0.00012 -0.00011 -0.00032 -0.00036 -0.00024 -0.00046 0.00018 0.00124 0.00051 0.00157 -0.00124 -0.00105 -0.00135 -0.00141 -0.00122 -0.00152 0.00086 0.00070 0.00053 0.00083 0.00067 0.00050 0.00074 0.00057 0.00044 -0.00030 -0.00046 -0.00059 -0.00182 -0.00032 -0.00072 0.00078 0.00097 0.00094 0.00078 0.00101 0.00098 0.00082 0.00118 0.00115 0.00099 -0.00033 -0.00038 -0.00047 -0.00020 -0.00025 -0.00034 -0.00020 -0.00025 -0.00034 -0.00018 -0.00020 -0.00023 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00009 -0.00003 0.00002 0.00015 0.00004 0.00008 0.00014 0.00003 0.00007 -0.00012 -0.00028 -0.00021 -0.00005 -0.00021 -0.00015 -0.00007 -0.00023 -0.00017 0.00108 0.00104 0.00118 0.00053 0.00049 0.00062 0.00093 0.00089 0.00103 0.00000 0.00027 0.00005 0.00015 0.00041 0.00019 0.00042 0.00069 0.00046 0.00083 -0.00062 0.00092 -0.00053 0.00090 -0.00055 -0.00027 -0.00063 0.00031 0.00001 0.00008 0.00018 0.00009 -0.00024 -0.00002 0.00006 0.00003 0.00014 0.00006 -0.00001 0.00003 0.00008 0.00007 0.00004 0.00004 -0.00006 0.00008 0.00005 0.00024 -0.00020 0.00014 0.00028 0.00002 0.00003 0.00019 0.00006 0.00002 -0.00001 0.00001 0.00009 0.00013 0.00004 0.00036 0.00116 0.00027 -0.00028 -0.00051 0.00037 0.00021 0.00035 -0.00012 -0.00019 -0.00028 0.00015 0.00007 0.00032 -0.00021 -0.00010 -0.00003 0.00000 0.00000 0.00010 -0.00022 0.00009 0.00010 -0.00010 0.00004 0.00003 0.00003 -0.00006 -0.00012 0.00004 0.00008 0.00020 -0.00011 -0.00011 0.00016 -0.00013 -0.00003 -0.00050 -0.00022 0.00032 0.00052 -0.00040 0.00031 -0.00028 0.00005 -0.00020 0.00024 0.00004 0.00017 0.00013 0.00008 -0.00009 -0.00008 -0.00012 0.00007 -0.00013 -0.00004 0.00011 -0.00038 0.00002 0.00018 0.00023 -0.00009 0.00005 0.00024 0.00041 -0.00008 -0.00045 -0.00012 0.00002 -0.00017 -0.00025 -0.00042 -0.00053 -0.00040 -0.00059 0.00145 0.00240 -0.00009 0.00085 -0.00321 -0.00342 -0.00386 -0.00159 -0.00180 -0.00223 0.00269 0.00254 0.00243 0.00069 0.00054 0.00043 0.00086 0.00065 0.00057 -0.00008 -0.00029 -0.00037 -0.00135 -0.00041 -0.00037 0.00057 0.00072 0.00074 0.00058 0.00085 0.00087 0.00071 0.00083 0.00085 0.00069 -0.00078 -0.00076 -0.00079 -0.00071 -0.00068 -0.00072 -0.00069 -0.00067 -0.00070 0.00031 0.00043 0.00034 0.00046 0.00058 0.00049 0.00042 0.00054 0.00045 0.00027 0.00001 0.00016 0.00024 -0.00003 0.00013 0.00029 0.00003 0.00018 -0.00016 -0.00022 -0.00029 -0.00004 -0.00010 -0.00017 -0.00006 -0.00011 -0.00019 0.00113 0.00107 0.00122 0.00089 0.00083 0.00098 0.00134 0.00128 0.00143 0.00049 0.00086 0.00051 0.00053 0.00090 0.00055 0.00088 0.00126 0.00090 0.00056 -0.00035 0.00071 -0.00021 0.00067 -0.00024 2.78091 2.78071 2.70647 2.79300 2.80939 2.89139 2.59597 2.94463 2.09143 2.09196 2.93648 2.09572 2.09782 2.94264 2.09499 2.09748 2.92843 2.09468 2.09256 2.94768 2.09774 2.09625 2.90702 2.08897 2.10973 2.90383 2.10888 2.08405 2.86126 2.09293 2.09459 2.07283 2.08379 2.10136 2.10171 2.08367 1.90093 2.05944 2.06068 1.95155 2.00909 2.14225 2.12892 2.03851 1.89535 1.89439 1.90333 1.88258 1.83957 2.03724 1.91436 1.87335 1.89326 1.88091 1.85630 2.02283 1.86544 1.90730 1.89798 1.91657 1.84484 2.01615 1.90788 1.89980 1.87697 1.90233 1.85395 2.00302 1.90993 1.89183 1.89080 1.90354 1.85950 1.92838 1.89777 1.94574 1.89640 1.91261 1.88167 1.93034 1.92964 1.91843 1.90069 1.90419 1.87961 1.97910 1.89466 1.88681 1.92927 1.91817 1.85091 2.16473 2.09236 2.02413 1.95418 1.84291 1.91048 1.93260 1.91053 1.91195 1.93940 1.91334 1.84309 1.91527 1.93666 1.91489 -1.02506 -3.12964 1.09683 1.03145 -1.08865 3.13283 -2.99815 0.06283 0.85020 -2.37201 2.87634 0.79655 -1.27557 -0.93043 -3.01023 1.20084 -2.86112 1.31539 -0.75739 0.94617 -1.16051 3.04990 -1.80310 0.35702 2.34846 1.41843 -2.70464 -0.71319 -3.08050 0.13117 -0.02497 -3.09650 -1.29209 0.86942 2.87919 2.83507 -1.28661 0.72316 0.84567 3.00718 -1.26623 1.21966 -2.94505 -0.95643 -0.95261 1.16586 -3.12870 -2.95562 -0.83715 1.15147 -1.75739 2.40674 0.38871 2.42481 0.30575 -1.71228 0.41392 -1.70514 2.56002 0.94212 -1.18738 3.07446 3.07773 0.94823 -1.07312 -1.20264 2.95105 0.92970 0.90102 -1.25029 3.03242 3.04086 0.88956 -1.11092 -1.22496 2.90692 0.90644 0.98012 3.03174 -1.14176 3.06074 -1.17082 0.93887 -1.17051 0.88111 2.99080 -1.00069 1.11828 -3.04580 1.12314 -3.04108 -0.92197 -3.11288 -0.99391 1.12520 -1.59631 1.47770 0.53586 -2.67331 2.57301 -0.63616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000035 0.008851 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.272939e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 13 14 3 9 10 4 12 5 15 16 6 17 18 7 19 20 8 21 22 11 23 24 13 25 26 14 27 28 12 29 30 31 32 33 34 35 1.4717 1.4718 1.432 1.478 1.4866 1.53 1.3737 1.5584 1.1067 1.107 1.5539 1.1089 1.1101 1.5572 1.1086 1.1099 1.5496 1.1084 1.1073 1.5599 1.11 1.1093 1.5382 1.1055 1.1163 1.5365 1.116 1.1028 1.514 1.1075 1.1084 1.0969 1.1027 1.1119 1.1121 1.1026 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 3 3 9 2 2 4 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 8 8 21 7 7 7 11 11 23 2 2 2 13 13 25 2 2 2 14 14 27 8 8 8 12 12 29 3 3 11 1 1 1 9 9 32 1 1 1 10 10 34 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 9 10 10 4 12 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 12 29 30 29 30 30 11 31 31 9 32 33 32 33 33 10 34 35 34 35 35 108.8945 117.9306 118.0527 111.8319 115.1418 122.7206 121.9665 116.7777 108.6022 108.5519 109.0688 107.8557 105.3955 116.7071 109.6968 107.3404 108.4775 107.7683 106.3578 115.8939 106.8946 109.2753 108.7404 109.817 105.6996 115.5151 109.3121 108.8536 107.5497 108.9934 106.2187 114.7529 109.437 108.4001 108.3262 109.0723 106.5428 110.5165 108.7466 111.4644 108.6255 109.6073 107.7935 110.6165 110.5576 109.9292 108.8876 109.1 107.6842 113.3867 108.5512 108.1115 110.5433 109.9097 106.0454 124.0368 119.8858 115.968 111.9878 105.5896 109.4523 110.7166 109.4703 109.544 111.1059 109.6027 105.6058 109.763 110.9693 109.7135 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 12 12 12 2 2 4 4 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 8 8 29 29 30 1 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 13 13 13 14 14 14 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 9 32 33 10 34 35 4 12 4 12 13 25 26 13 25 26 14 27 28 14 27 28 5 15 16 5 15 16 11 31 11 31 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 29 30 12 29 30 12 29 30 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 3 31 3 31 3 -58.7219 -179.3007 62.8677 59.1279 -62.3525 179.532 -171.8645 3.4625 48.7185 -135.9545 164.9861 45.8347 -72.8639 -53.219 -172.3703 68.9311 -164.0839 75.2208 -43.5347 54.1723 -66.523 174.7215 -103.3594 20.4184 134.5244 81.2748 -154.9474 -40.8415 -176.4223 7.5386 -1.4095 -177.4487 -74.0726 49.7715 164.9322 162.3886 -73.7672 41.3934 48.4058 172.25 -72.5894 69.9262 -168.6957 -54.7539 -54.5398 66.8383 -179.2199 -169.3049 -47.9268 66.015 -100.7091 137.8714 22.2515 138.9048 17.4853 -98.1346 23.6917 -97.7278 146.6523 53.9638 -68.0325 176.1442 176.3273 54.3309 -61.4924 -68.9227 169.0809 53.2576 51.6338 -71.6242 173.7615 174.2312 50.9732 -63.6411 -70.1816 166.5604 51.946 56.0917 173.6447 -65.4876 175.3164 -67.1306 53.7371 -67.1423 50.4107 171.2783 -57.3634 64.0232 -174.5405 64.3209 -174.2924 -52.8562 -178.4057 -57.019 64.4172 -91.4943 84.6861 30.6621 -153.1574 147.3841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.196460 3.794781 2.462712 3.692075 2.769452 3.044081 1.772115 0.000000 8.408199 5.708206 4.353511 4.402697 4.183465 2.945663 2.185937 1.110034 6.294576 6.513727 2.180428 3.500665 7.816259 7.989049 5.498808 4.087510 4.757221 4.945177 3.608294 2.643434 2.449404 3.088677 0.000000 7.439346 5.062305 3.956526 4.561627 4.475278 3.555550 2.171853 1.109258 5.314441 5.873944 2.189628 2.899893 6.842154 7.278029 5.640015 4.589420 4.696967 5.472677 4.281711 3.744395 2.480657 2.448234 1.778712 0.000000 3.431432 2.111148 2.668596 4.084912 5.272504 5.937097 5.504410 5.137488 1.105543 3.399696 4.044293 2.651950 2.162067 3.842869 4.302847 4.491179 5.250669 6.139788 6.941051 6.243650 6.488431 4.907221 6.094250 5.168454 0.000000 2.814938 2.153645 2.906051 4.335615 5.074067 5.701357 5.062767 5.055710 1.116345 2.811285 4.456594 3.009079 2.182832 3.366802 4.632211 5.054604 4.698912 6.027885 6.548199 6.298385 5.890461 4.187173 6.140943 4.909714 1.795201 0.000000 2.763634 2.149547 2.920236 3.523812 3.687443 4.725140 4.615244 5.370008 2.779888 1.115963 5.109008 3.852670 3.310637 2.171708 3.535185 4.594792 2.899863 4.395071 5.264082 5.576750 5.363058 3.666293 6.404036 5.575704 3.798491 2.675837 0.000000 3.424042 2.131646 2.683948 2.558513 2.902239 4.333388 4.794177 5.573034 3.407143 1.102816 5.086023 3.999836 3.848097 2.164704 2.106394 3.612550 2.413187 3.265212 4.874397 5.001827 5.667706 4.151994 6.459857 6.097965 4.221262 3.819876 1.791446 0.000000 7.022091 4.131858 2.734498 2.673951 3.277323 2.918833 2.951308 2.181520 4.891708 5.175408 1.107499 2.166934 6.292296 6.505063 3.640927 2.034301 4.099230 3.975081 3.971325 2.441716 3.889649 3.456667 2.435714 3.084946 4.569179 5.160717 5.470675 5.075590 0.000000 7.215976 4.572079 3.384944 4.011113 4.670497 4.187075 3.543563 2.176402 4.804280 5.816072 1.108397 2.159565 6.269951 7.053990 4.963690 3.607274 5.247766 5.543112 5.210671 3.904201 4.327667 3.868361 2.512479 2.446672 4.239236 4.872710 5.968750 6.029568 1.770221 0.000000 4.937227 2.709898 2.142841 3.536898 4.365090 4.492465 3.720342 3.096954 2.515814 3.959644 2.224810 1.096898 4.023574 5.033115 4.275445 3.790347 4.475977 5.396493 5.512937 4.760660 4.633787 3.299968 4.065511 3.033411 2.146429 2.425634 4.013666 4.538038 3.090549 2.455644 0.000000 2.062571 3.435400 4.651965 5.914886 6.926928 7.837243 7.418304 7.352084 2.186777 3.848615 6.471822 4.992423 1.102686 3.326207 5.807378 6.576812 6.571596 7.697785 8.698851 8.351535 8.305696 6.574399 8.394243 7.259703 2.554618 2.467898 4.101245 4.882978 7.008778 6.737628 4.426472 0.000000 2.119530 2.774985 4.025145 4.989899 6.204475 7.313853 7.238173 7.210858 2.177773 3.276641 6.119621 4.687317 1.111944 2.661369 4.634060 5.563009 6.026396 6.799477 8.201470 7.697760 8.243993 6.539386 8.175225 7.386824 2.452269 3.098146 3.996297 4.063661 6.380217 6.477581 4.476735 1.809058 0.000000 2.121633 2.773040 4.020360 4.345470 5.217169 6.628451 6.944544 7.396423 3.276559 2.180172 6.546529 5.205239 2.659331 1.112104 3.624338 5.157748 4.873799 5.520247 7.290468 7.146041 7.894862 6.238814 8.334680 7.791697 4.031124 4.032084 3.095083 2.482385 6.584453 7.243969 5.410690 3.647983 2.438975 0.000000 2.062800 3.445725 4.660265 5.000599 5.399866 6.749213 6.946413 7.673446 3.866827 2.188407 7.157427 5.808148 3.326276 1.102608 4.449642 6.009973 4.708269 5.733863 7.220240 7.497098 7.730047 6.078879 8.671807 7.957393 4.885316 4.170318 2.473233 2.544094 7.336551 7.960217 5.942962 4.112230 3.647426 1.811012 0.000000 1.3569176 0.3772444 0.3287707 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7523 LenP2D= 25203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.40D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.654970627540 -598.729834193410 -0.074863565869 -598.950087371149 -0.220253177739 -598.950324632721 -0.000237261572 -598.970949059740 -0.020624427019 -598.971433093699 -0.000484033959 -598.971478488666 -0.000045394967 -598.971483029372 -0.000004540706 -598.971460982235 0.000022047138 -598.971461758614 -0.000000776379 -598.971461730466 0.000000028147 -598.971461780170 -0.000000049704 -598.971461783386 -0.000000003216 -598.971461784041 -0.000000000656 -598.971461784069 -0.000000000028 -598.971461784067 0.000000000002 -598.971461784 16 5.968265023608e+02 -3.336581122521e+03 1.169396909403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99808008e-01 -2.55283897e-01 2.19393157e-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 8 7 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 0.029264165 -0.002301898 -0.014788603 0.028945016 -0.003949192 0.008198508 -0.022920872 -0.010083328 0.009773651 0.003230524 -0.002474926 0.000164373 -0.008999148 -0.005641344 0.010076548 0.002679786 -0.007932965 -0.007238678 -0.007322737 0.004823519 -0.001419113 -0.005871362 0.000578595 -0.005334040 -0.002357254 -0.002566110 -0.001978198 0.007258623 0.003900805 0.004351098 0.007223487 0.005483530 0.006430420 -0.011865193 0.019825699 0.001158043 -0.000280935 0.012497092 -0.000543401 -0.003318801 -0.013872127 -0.004908897 0.007205341 -0.002172010 -0.000180242 -0.006756634 0.004082691 0.001669465 0.003855256 0.000201991 -0.006791317 0.000046477 -0.008020355 0.003615806 -0.003965113 -0.006484300 -0.000349167 -0.002548836 0.003164486 0.006719441 -0.005461630 -0.000488152 -0.005330620 0.006880593 -0.000248791 -0.001463232 -0.008111196 0.000277309 0.002799675 0.000310545 0.005107600 -0.005737551 -0.008045557 0.000613013 0.002621863 0.005091928 0.006524780 -0.009801297 0.003260322 -0.002537743 -0.011325863 -0.008910529 -0.000457531 0.004001441 -0.001282687 -0.006519136 0.006812737 -0.003951015 0.007303524 0.000892461 0.004341013 0.003526193 -0.006062049 0.006012915 0.002687616 -0.003465814 -0.004684674 0.000027154 0.010788788 -0.004767358 -0.001711159 0.010816523 0.005815540 -0.003164532 -0.004172760 0.029264165 0.007615168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.990162614038 -598.990353324714 -0.000190710676 -598.990352966406 0.000000358308 -598.990354580174 -0.000001613768 -598.990358779479 -0.000004199305 -598.990359086850 -0.000000307372 -598.990359042598 0.000000044252 -598.990359159753 -0.000000117155 -598.990359170911 -0.000000011158 -598.990359171193 -0.000000000282 -598.990359171274 -0.000000000081 -598.990359171273 0.000000000001 -598.990359171 12 5.958285578492e+02 -3.301774168490e+03 1.152574334558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758814 -14.005157 -9.940408 -9.939493 -9.926663 -9.922792 -9.921556 -9.892518 -9.891569 -9.885466 -9.884002 -9.882647 -9.879379 -9.871298 -0.933106 -0.848869 -0.733928 -0.702888 -0.690183 -0.687228 -0.633244 -0.606499 -0.584588 -0.581146 -0.521408 -0.520433 -0.492267 -0.472535 -0.443159 -0.422797 -0.421340 -0.416378 -0.403423 -0.392940 -0.381420 -0.377014 -0.373362 -0.364803 -0.353025 -0.343428 -0.332777 -0.318887 -0.317121 -0.310524 -0.302511 -0.292006 -0.289088 -0.267785 -0.263356 -0.259170 -0.256339 -0.231297 -0.202032 -0.152417 0.002768 0.052612 0.083880 0.091367 0.095655 0.099094 0.103370 0.105407 0.109811 0.120819 0.123387 0.129397 0.133731 0.140606 0.149262 0.150104 0.155722 0.159698 0.167708 0.171611 0.179518 0.184543 0.189474 0.192158 0.196213 0.202563 0.206472 0.210132 0.213706 0.220676 0.236320 0.243947 0.248675 0.254379 0.271639 0.285688 0.288231 0.294397 0.298528 0.309997 0.315935 0.322188 0.325112 0.330844 0.339240 0.351581 0.357548 0.365843 0.368940 0.376798 0.381612 0.388712 0.398457 0.402817 0.417147 0.428844 0.440332 0.457582 0.466112 0.475188 0.488764 0.495546 0.513997 0.519959 0.532482 0.537232 0.553525 0.567110 0.590439 0.626998 0.645718 0.692896 0.710005 0.749198 0.757311 0.782837 0.850350 0.864962 0.892309 0.894680 0.913101 0.925014 0.950670 0.952451 0.969601 0.977861 0.998934 1.018690 1.030874 1.038983 1.067269 1.077492 1.094945 1.107995 1.119504 1.123144 1.130961 1.140806 1.147755 1.149421 1.164052 1.181579 1.191426 1.209727 1.241400 1.277288 1.297637 1.378311 1.405717 1.443311 1.506397 1.525146 1.552781 1.705105 22.419152 22.495628 22.531010 22.553427 22.576061 22.607283 22.648629 22.658479 22.681284 22.689467 22.698246 22.748540 31.566131 41.523150 29.118301 22.047767 15.958278 15.958205 15.957293 15.957211 15.957687 15.956943 15.958566 15.958713 15.957863 15.958775 15.958520 15.955629 2.387546 1.864837 1.361350 1.475597 1.470565 1.445287 1.593319 1.445791 1.525939 1.583357 1.327766 1.415168 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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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85934 0.95033 0.90237 1.23616 0.94106 1.22299 0.43848 0.14889 0.41290 1.15926 0.83099 0.81973 0.75636 0.96269 0.91812 1.16871 0.14510 0.05016 0.36561 1.17446 0.81408 0.76310 0.30109 0.81017 0.92034 0.81050 -0.10848 -0.10142 0.15249 1.17426 0.81416 0.72062 0.69292 0.91402 0.87463 0.88493 0.17782 0.13614 0.18194 1.17434 0.81421 0.72659 0.62501 0.86541 0.87856 0.89567 0.07661 0.17810 0.15672 1.17432 0.81424 0.72419 0.63432 0.86525 0.88886 0.89125 0.13459 0.11027 0.13105 1.17431 0.81424 0.72447 0.62837 0.92306 0.84872 0.87710 0.17062 0.06614 0.16118 1.17436 0.81422 0.72816 0.61270 0.88511 0.87149 0.87797 0.17456 0.13155 0.13544 1.17429 0.81422 0.73257 0.62024 0.86837 0.84664 0.93194 0.07005 0.12095 0.19959 1.17430 0.81419 0.73342 0.61921 0.88841 0.83868 0.91458 0.07454 0.12037 0.18874 1.17428 0.81419 0.72132 0.67099 0.86165 0.91958 0.88375 0.10939 0.16172 0.15009 1.17431 0.81416 0.73508 0.54151 0.87988 0.90449 0.83719 0.03916 0.17524 0.26398 1.17440 0.81411 0.74224 0.62749 0.88484 0.79405 0.90846 0.10867 0.10174 0.17374 1.17441 0.81413 0.74378 0.61332 0.85682 0.80143 0.92920 0.08903 0.10858 0.18572 0.51457 0.27244 0.51286 0.27236 0.51556 0.27902 0.51514 0.28486 0.51558 0.29180 0.51376 0.29747 0.51599 0.28939 0.51299 0.27779 0.51476 0.28477 0.51475 0.28914 0.51194 0.26085 0.50999 0.28361 0.51054 0.28111 0.51559 0.26184 0.51595 0.28771 0.51399 0.29401 0.51918 0.25417 0.51570 0.26717 0.51223 0.29695 0.51192 0.29849 0.51563 0.27021 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 O N 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 -0.244944 -0.176731 0.463659 -0.571445 -0.391213 -0.368348 -0.388211 -0.405558 -0.378860 -0.366452 -0.466968 -0.365007 -0.329742 -0.316415 0.212998 0.214779 0.205414 0.200001 0.192627 0.188772 0.194620 0.209215 0.200463 0.196113 0.227205 0.206399 0.208356 0.222567 0.196342 0.191998 0.226657 0.217127 0.190822 0.189599 0.214161 0.00000 -4.29950399e-01 -2.22604001e-01 2.14572542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0928 -0.5658 0.5454 1.3460 -94.7969 -80.7461 -89.1811 1.2709 3.4523 -1.2820 -6.5555 7.4953 -0.9398 1.2709 3.4523 -1.2820 -38.8455 6.1953 -3.1781 21.8029 5.9311 22.2414 -0.4006 -1.1904 -4.1384 0.0437 -3716.0531 -902.9591 -365.1376 12.3786 102.3811 -14.3222 2.7716 13.8355 2.3314 -667.1262 -644.6063 -213.7569 5.9653 -3.5945 -3.9020 0 -598.9903592 5.85E-9 5.337E-5 -4.8738579,5.5725662,-0.6987084,0.944868,2.5666742,-0.9531204 C01 [X(C12H21N1O1)] -0.4299504 -0.222604 0.2145725 @ -0.000134553 -0.000118950 0.000087417 0.000123378 0.000025873 0.000047274 -0.000209751 0.000069670 0.000108162 0.000019381 -0.000106912 -0.000059551 -0.000020937 0.000050769 0.000078863 0.000015138 -0.000000230 -0.000041353 -0.000025711 0.000003478 -0.000000327 0.000012199 0.000011810 0.000041685 0.000014377 0.000059577 0.000024326 -0.000034643 -0.000075173 -0.000120225 -0.000036854 -0.000021828 -0.000023932 0.000025606 0.000063075 0.000005861 0.000104329 -0.000051330 -0.000044235 0.000180721 0.000197005 -0.000078070 -0.000012346 -0.000011774 -0.000024060 -0.000007191 0.000029294 0.000013733 0.000035322 -0.000002999 -0.000032418 -0.000003846 -0.000005817 0.000016229 0.000004800 -0.000010482 0.000002961 -0.000020031 0.000017651 0.000015548 -0.000013755 0.000017019 0.000000170 0.000015284 0.000002838 0.000004849 -0.000021825 0.000005636 0.000006903 0.000008505 0.000015496 -0.000003938 -0.000009153 -0.000070277 -0.000018155 0.000038020 -0.000010084 -0.000054779 -0.000005323 0.000005363 -0.000009427 -0.000017940 0.000005063 0.000021075 0.000011394 -0.000020152 0.000019711 0.000012131 0.000010948 -0.000001929 -0.000005002 -0.000015367 -0.000002269 0.000013681 -0.000013603 -0.000000990 -0.000009132 -0.000017744 0.000020334 -0.000036703 -0.000032826 0.000032882 -0.000009572 -0.000005016 -0.000032323 174.13449999999995 AuxInfo=1/0/N:7,8,6,11,5,12,4,9,10,13,14,3,2,1/E:(8,9)(10,11)/CRV:6.3,12.3/rA:35ONC3CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s2;s2;s8;s3s11;s1s9;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000087064 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,6,11,5,12,4,9,10,13,14,3,2,1/E:(8,9)(10,11)/CRV:6.3,12.3/rA:35ONC3CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s2;s2;s8;s3s11;s1s9;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27890.inp" -scrdir="/scratch/" chk=000087064-Freq.chk nprocshared=8 mem=31GB #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 000087064 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000225 0.000060 0.009634 0.003610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.3808949794 182 420 182 54 54 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 35 35 35 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,6,11,5,12,4,9,10,13,14,3,2,1/E:(8,9)(10,11)/CRV:6.3,12.3/rA:35ONC3CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s2;s2;s8;s3s11;s1s9;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910066 0.000000 4.324898 1.432044 0.000000 5.226632 2.500646 1.529959 0.000000 5.990137 3.538050 2.630127 1.558355 0.000000 7.143930 4.565500 3.380970 2.649473 1.553904 0.000000 6.997707 4.526213 3.367270 3.342424 2.636825 1.557184 0.000000 7.348507 4.726805 3.442773 3.736492 3.614620 2.627733 1.549621 0.000000 2.495450 1.477989 2.493589 3.860211 4.875662 5.694317 5.315605 5.261278 0.000000 2.481077 1.486624 2.502636 2.996145 3.540133 4.788827 4.913615 5.524780 2.455346 0.000000 6.643060 3.874805 2.550969 3.031582 3.572653 3.145844 2.618922 1.559879 4.379850 4.976847 0.000000 5.145532 2.462607 1.373681 2.540301 3.399886 3.560805 3.062377 2.569111 2.871757 3.673533 1.514015 0.000000 1.471738 2.478729 3.797617 4.940065 5.977333 6.995951 6.744036 6.785700 1.538202 2.864210 5.872149 4.371328 0.000000 1.471821 2.485849 3.802220 4.310817 4.975078 6.299160 6.442721 6.988026 2.878021 1.536496 6.317114 4.921922 2.394822 0.000000 4.899096 2.537576 2.155449 1.106746 2.186387 3.555904 4.379721 4.840824 3.979152 2.752028 4.055260 3.389189 4.749482 3.800402 0.000000 6.111701 3.300443 2.154973 1.106987 2.170664 2.799140 3.581152 3.646230 4.517736 4.027651 2.751058 2.723613 5.640244 5.258200 1.760914 0.000000 5.444482 3.380711 2.825854 2.196154 1.108932 2.176375 2.836077 4.035502 4.649040 3.003738 4.148625 3.688823 5.652412 4.437757 2.614312 3.088720 0.000000 6.598022 4.304815 3.525955 2.166096 1.110090 2.167886 3.550919 4.541859 5.728356 4.134185 4.476562 4.394618 6.687663 5.417563 2.370663 2.555726 1.776351 0.000000 7.840218 5.445890 4.378368 3.549273 2.155200 1.108606 2.182449 3.454220 6.605689 5.435876 4.203485 4.627445 7.847152 6.917046 4.302192 3.750410 2.513103 2.376019 0.000000 7.802021 5.049898 3.729926 2.867071 2.187497 1.109896 2.197394 2.671450 6.173507 5.481909 2.986855 3.758331 7.502105 6.955208 3.771765 2.567926 3.093265 2.533390 1.768269 0.000000 7.855281 5.540878 4.450384 4.387941 3.462603 2.189770 1.108435 2.160049 6.266738 5.802136 3.542294 4.095404 7.681337 7.320932 5.390065 4.613079 3.534397 4.234742 2.302082 2.787189 0.000000 6.087789 3.866517 2.966030 3.257073 2.658476 2.182974 1.107312 2.178162 4.560704 4.118815 2.933563 2.816042 5.935123 5.616935 4.196460 3.794781 2.462712 3.692075 2.769452 3.044082 1.772116 0.000000 8.408199 5.708206 4.353510 4.402696 4.183465 2.945663 2.185936 1.110033 6.294576 6.513726 2.180428 3.500665 7.816259 7.989049 5.498808 4.087509 4.757220 4.945177 3.608294 2.643434 2.449404 3.088677 0.000000 7.439346 5.062305 3.956525 4.561626 4.475278 3.555550 2.171852 1.109258 5.314441 5.873944 2.189628 2.899892 6.842154 7.278029 5.640015 4.589419 4.696967 5.472677 4.281711 3.744395 2.480658 2.448234 1.778712 0.000000 3.431433 2.111148 2.668596 4.084912 5.272503 5.937097 5.504410 5.137488 1.105543 3.399696 4.044293 2.651950 2.162068 3.842869 4.302847 4.491178 5.250669 6.139789 6.941050 6.243650 6.488430 4.907220 6.094250 5.168453 0.000000 2.814939 2.153645 2.906051 4.335616 5.074067 5.701357 5.062767 5.055710 1.116345 2.811285 4.456594 3.009079 2.182832 3.366802 4.632211 5.054603 4.698912 6.027886 6.548199 6.298385 5.890462 4.187173 6.140943 4.909713 1.795201 0.000000 2.763634 2.149547 2.920236 3.523812 3.687442 4.725140 4.615245 5.370008 2.779887 1.115964 5.109007 3.852669 3.310638 2.171709 3.535184 4.594791 2.899864 4.395071 5.264081 5.576750 5.363058 3.666292 6.404036 5.575703 3.798491 2.675837 0.000000 3.424043 2.131646 2.683949 2.558513 2.902238 4.333389 4.794178 5.573034 3.407144 1.102816 5.086023 3.999837 3.848097 2.164705 2.106394 3.612550 2.413187 3.265212 4.874397 5.001827 5.667706 4.151994 6.459856 6.097965 4.221263 3.819876 1.791447 0.000000 7.022091 4.131858 2.734497 2.673950 3.277323 2.918833 2.951307 2.181521 4.891707 5.175407 1.107499 2.166935 6.292296 6.505063 3.640927 2.034300 4.099229 3.975081 3.971325 2.441716 3.889649 3.456667 2.435715 3.084947 4.569179 5.160717 5.470674 5.075590 0.000000 7.215976 4.572079 3.384943 4.011113 4.670497 4.187076 3.543563 2.176402 4.804280 5.816072 1.108397 2.159565 6.269951 7.053990 4.963690 3.607274 5.247766 5.543112 5.210671 3.904201 4.327667 3.868361 2.512479 2.446672 4.239236 4.872710 5.968749 6.029569 1.770222 0.000000 4.937228 2.709898 2.142841 3.536899 4.365090 4.492465 3.720342 3.096954 2.515814 3.959645 2.224810 1.096897 4.023574 5.033116 4.275445 3.790347 4.475977 5.396493 5.512937 4.760660 4.633787 3.299968 4.065511 3.033410 2.146428 2.425634 4.013666 4.538039 3.090549 2.455644 0.000000 2.062571 3.435400 4.651965 5.914886 6.926928 7.837243 7.418303 7.352084 2.186777 3.848615 6.471822 4.992423 1.102685 3.326207 5.807378 6.576812 6.571596 7.697785 8.698850 8.351535 8.305696 6.574399 8.394243 7.259702 2.554618 2.467898 4.101245 4.882978 7.008778 6.737627 4.426472 0.000000 2.119530 2.774985 4.025145 4.989899 6.204475 7.313854 7.238174 7.210858 2.177773 3.276642 6.119621 4.687317 1.111944 2.661369 4.634059 5.563009 6.026396 6.799478 8.201470 7.697760 8.243994 6.539387 8.175225 7.386824 2.452270 3.098146 3.996297 4.063662 6.380216 6.477581 4.476736 1.809058 0.000000 2.121632 2.773040 4.020360 4.345470 5.217168 6.628451 6.944544 7.396423 3.276559 2.180171 6.546528 5.205239 2.659331 1.112104 3.624338 5.157747 4.873799 5.520247 7.290468 7.146041 7.894862 6.238814 8.334679 7.791696 4.031124 4.032083 3.095083 2.482385 6.584452 7.243968 5.410690 3.647983 2.438974 0.000000 2.062800 3.445725 4.660266 5.000599 5.399866 6.749214 6.946413 7.673447 3.866827 2.188407 7.157427 5.808148 3.326276 1.102608 4.449642 6.009973 4.708270 5.733864 7.220240 7.497098 7.730047 6.078879 8.671806 7.957392 4.885317 4.170317 2.473233 2.544095 7.336551 7.960217 5.942962 4.112230 3.647426 1.811012 0.000000 C12H21NO 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,6,11,5,12,4,9,10,13,14,3,2,1/E:(8,9)(10,11)/CRV:6.3,12.3/rA:35ONC3CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s2;s2;s8;s3s11;s1s9;s1s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3569176 0.3772444 0.3287707 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= 8001 NPrTT= 39697 LenC2= 7523 LenP2D= 25203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.40D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.707852860561 -598.772907928071 -0.065055067510 -598.963408877585 -0.190500949514 -598.965211071659 -0.001802194074 -598.989781919367 -0.024570847708 -598.990224151078 -0.000442231711 -598.990281290667 -0.000057139589 -598.990286637717 -0.000005347050 -598.990370329653 -0.000083691936 -598.990370668299 -0.000000338646 -598.990370651075 0.000000017224 -598.990370692905 -0.000000041829 -598.990370695490 -0.000000002585 -598.990370695820 -0.000000000330 -598.990370695869 -0.000000000049 -598.990370695851 0.000000000018 -598.990370696 16 5.958285262435e+02 -3.301774130407e+03 1.152574338488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854531. IVT= 120848 IEndB= 120848 NGot= 4160749568 MDV= 4021959190 LenX= 4021959190 LenY= 4021925625 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743828. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.91D-15 1.00D-09 XBig12= 1.76D+02 8.01D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.91D-15 1.00D-09 XBig12= 3.45D+01 1.47D+00. 105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 5.17D-02 2.53D-02. 105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 1.35D-05 2.59D-04. 46 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 5.77D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 2.39D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.521 8.585 139.289 0.131 -1.135 106.939 241.841 28.607 241.514 5.550 -5.926 186.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472S 2017-06-16T16:54:25.000+02:00 -18.75881 -14.00516 -9.94041 -9.93949 -9.92666 -9.92279 -9.92155 -9.89251 -9.89157 -9.88547 -9.88400 -9.88265 -9.87939 -9.87129 -0.93311 -0.84887 -0.73393 -0.70289 -0.69018 -0.68723 -0.63324 -0.60650 -0.58459 -0.58115 -0.52141 -0.52043 -0.49227 -0.47253 -0.44316 -0.42280 -0.42134 -0.41638 -0.40343 -0.39294 -0.38142 -0.37702 -0.37336 -0.36480 -0.35303 -0.34343 -0.33278 -0.31889 -0.31712 -0.31052 -0.30251 -0.29201 -0.28909 -0.26779 -0.26336 -0.25917 -0.25634 -0.23130 -0.20203 -0.15241 0.00278 0.05261 0.08388 0.09137 0.09565 0.09910 0.10337 0.10541 0.10981 0.12082 0.12339 0.12940 0.13373 0.14061 0.14926 0.15010 0.15572 0.15970 0.16771 0.17161 0.17952 0.18455 0.18947 0.19216 0.19621 0.20256 0.20647 0.21013 0.21371 0.22068 0.23632 0.24395 0.24867 0.25438 0.27164 0.28569 0.28823 0.29440 0.29853 0.30999 0.31593 0.32219 0.32511 0.33084 0.33924 0.35159 0.35755 0.36584 0.36894 0.37680 0.38161 0.38871 0.39846 0.40281 0.41714 0.42885 0.44035 0.45758 0.46611 0.47519 0.48877 0.49554 0.51400 0.51997 0.53248 0.53724 0.55352 0.56711 0.59045 0.62701 0.64572 0.69289 0.71002 0.74920 0.75731 0.78284 0.85035 0.86496 0.89231 0.89468 0.91310 0.92500 0.95067 0.95244 0.96961 0.97786 0.99893 1.01869 1.03087 1.03899 1.06727 1.07749 1.09495 1.10799 1.11950 1.12314 1.13096 1.14081 1.14775 1.14942 1.16404 1.18158 1.19143 1.20973 1.24140 1.27729 1.29764 1.37832 1.40571 1.44331 1.50640 1.52514 1.55278 1.70511 22.41916 22.49563 22.53101 22.55343 22.57606 22.60729 22.64863 22.65848 22.68128 22.68947 22.69824 22.74854 31.56613 41.52315 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 O N 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 -0.244939 -0.176781 0.463904 -0.571677 -0.391084 -0.368506 -0.388215 -0.405535 -0.378795 -0.366476 -0.467049 -0.365015 -0.329780 -0.316405 0.212994 0.214822 0.205382 0.199993 0.192647 0.188820 0.194635 0.209216 0.200478 0.196121 0.227201 0.206382 0.208361 0.222561 0.196361 0.192005 0.226656 0.217135 0.190829 0.189593 0.214161 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 O N C C C C C C C C C C C C -0.244939 -0.176781 0.463904 -0.143861 0.014291 0.012961 0.015636 -0.008937 0.054789 0.064446 -0.078683 -0.138360 0.078184 0.087350 0.00000 -4.34915311e-01 2.22989101e-01 -2.04088557e-01 1.65521211e+02 8.58511445e+00 1.39288503e+02 1.31246253e-01 -1.13455351e+00 1.06939191e+02 -12.2133 -2.2729 -0.0008 -0.0006 -0.0006 18.8756 55.1662 68.2585 108.1189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.0609 68.0347 108.1067 133.4217 187.2173 217.1028 224.9385 248.8461 256.3750 279.5870 329.8984 357.7404 380.3401 387.6678 421.5569 444.7371 467.4674 492.3653 532.1372 595.2343 621.9430 699.6912 730.2329 767.8498 799.2465 810.3136 819.0650 842.6260 856.0670 872.6638 888.4395 915.3277 956.4572 989.9390 1010.5432 1016.4125 1022.5505 1037.8443 1054.3164 1084.5740 1090.3492 1094.7960 1108.6193 1130.9163 1144.9865 1172.0835 1178.7895 1180.7024 1196.1908 1230.8748 1241.6007 1254.1023 1257.9152 1274.4189 1281.9741 1301.4736 1315.7226 1329.6655 1330.7486 1338.1481 1339.1945 1346.1979 1347.4682 1357.1986 1365.5068 1372.2007 1375.8746 1444.7924 1449.9292 1452.7868 1456.4102 1459.6792 1460.8534 1463.7157 1468.1976 1472.0781 1494.4628 1645.7522 2894.2535 2900.8674 2949.0856 2952.7444 2955.2923 2956.9425 2964.5531 2972.3912 2980.3523 2982.8617 3006.8522 3013.2509 3021.2005 3028.6197 3034.6059 3036.8459 3037.8744 3066.2722 3078.6255 3082.1068 3121.5696 3.7648 3.1012 3.5283 2.9421 2.2694 2.4914 2.7344 2.5097 2.2820 2.4697 3.5266 2.6044 2.0475 2.0850 2.3930 1.8395 2.7094 2.9922 2.2898 2.3521 2.3143 2.3664 2.1195 1.5412 2.3619 2.6111 2.1030 1.7136 2.3282 1.8959 2.0524 2.4094 1.8144 2.2723 2.1880 1.9669 2.1834 2.1952 1.9293 4.1857 2.3189 1.7315 2.1298 2.2616 1.5765 1.5120 1.9363 1.4100 1.1109 1.3215 1.2911 1.3142 1.2008 1.1575 1.2185 1.3120 1.2750 1.4150 1.5865 1.3058 1.3473 1.3202 1.3808 1.4122 1.4702 1.5035 1.5334 1.0817 1.0841 1.0946 1.0859 1.0798 1.0883 1.0972 1.0900 1.0950 1.0886 6.7325 1.0700 1.0704 1.0669 1.0668 1.0597 1.0596 1.0624 1.0610 1.0639 1.0636 1.1000 1.0969 1.0998 1.1005 1.1000 1.0977 1.0932 1.0891 1.0957 1.0972 1.0889 0.0067 0.0085 0.0243 0.0309 0.0469 0.0692 0.0815 0.0916 0.0884 0.1137 0.2261 0.1964 0.1745 0.1846 0.2506 0.2144 0.3488 0.4274 0.3820 0.4910 0.5274 0.6826 0.6659 0.5354 0.8889 1.0101 0.8312 0.7168 1.0053 0.8507 0.9545 1.1894 0.9779 1.3120 1.3165 1.1972 1.3451 1.3931 1.2636 2.9009 1.6243 1.2228 1.5422 1.7042 1.2177 1.2239 1.5853 1.1581 0.9365 1.1796 1.1727 1.2178 1.1195 1.1077 1.1799 1.3093 1.3004 1.4740 1.6553 1.3776 1.4236 1.4096 1.4771 1.5326 1.6151 1.6680 1.7103 1.3303 1.3428 1.3612 1.3571 1.3556 1.3684 1.3850 1.3843 1.3980 1.4325 10.7437 5.2809 5.3072 5.4670 5.4803 5.4531 5.4585 5.5014 5.5229 5.5677 5.5757 5.8594 5.8679 5.9148 5.9472 5.9683 5.9647 5.9443 6.0329 6.1185 6.1406 6.2513 0.1182 0.2207 0.4370 0.7479 1.5554 1.0622 3.7769 2.6058 10.8115 9.9407 0.0662 0.2492 0.9192 0.9888 0.7289 3.0669 0.3938 2.7900 4.2784 10.4962 6.5940 6.5112 7.6887 17.2419 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