Gaussian 09 GINC-KIMIK2019 CBGUSER 000289079 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8858.inp" -scrdir="/scratch/" chk=000289079.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 000289079 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 13 18 13 7 8 12 9 11 26 6 7 9 10 8 19 20 21 22 13 23 24 25 11 14 15 27 28 29 16 30 17 31 17 32 33 34 35 36 1.3776 1.452 1.2066 1.5014 1.499 1.4894 1.5026 1.4219 1.0162 1.5475 1.5539 1.568 1.5121 1.5381 1.1052 1.1041 1.1062 1.1128 1.5324 1.1184 1.1124 1.1068 1.4258 1.3835 1.3955 1.1033 1.0995 1.1032 1.4068 1.0876 1.4025 1.0844 1.3965 1.0866 1.09 1.0943 1.0944 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 11 6 6 6 7 7 9 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 13 4 4 4 5 5 24 5 5 11 4 4 10 3 3 3 27 27 28 1 1 2 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 34 34 35 1 3 3 3 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 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 18 18 18 18 8 12 12 11 26 26 7 9 10 9 10 10 8 19 20 19 20 20 5 21 22 21 22 22 6 13 23 13 23 23 5 24 25 24 25 25 11 14 14 10 15 15 27 28 29 28 29 29 2 8 8 16 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 117.1796 106.9247 112.6614 111.9013 107.6664 115.0111 116.885 105.1659 111.5976 112.1582 111.6025 113.4439 103.0797 105.362 110.8325 111.7501 110.4662 113.0144 105.5215 109.1211 112.7248 105.9479 111.3094 111.1443 106.457 108.1109 105.1245 112.338 110.4841 111.8813 108.6977 106.4459 108.6975 112.4206 111.5409 111.59 106.1912 109.8712 130.051 120.0751 111.289 127.3043 121.2924 108.5209 115.108 109.0015 108.4677 106.7295 108.6944 122.0131 107.404 130.5387 118.9235 120.8946 120.1815 117.6755 121.3763 120.9413 120.6394 119.4664 119.8942 121.3887 119.0111 119.6001 108.4011 102.9493 110.4107 111.9223 110.7806 112.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 11 11 11 26 26 26 9 9 26 26 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 9 9 5 5 5 19 19 19 20 20 20 3 3 6 6 23 23 5 5 14 14 5 5 11 11 4 4 10 10 10 10 30 30 11 11 31 31 14 14 32 32 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 34 35 36 5 21 22 5 21 22 6 13 23 6 13 23 27 28 29 27 28 29 5 24 25 5 24 25 10 15 10 15 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 4 24 25 4 24 25 4 24 25 11 14 11 14 11 14 3 13 23 3 13 23 3 13 23 1 2 1 2 1 2 4 15 4 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -4.3679 177.8157 -76.8012 164.4984 44.7156 -7.2423 -131.4502 112.5024 116.0947 -8.1131 -124.1605 19.3975 -98.6237 143.3369 -104.4088 137.5699 19.5305 61.694 -60.036 177.5704 -177.7846 60.4854 -61.9082 -13.2117 -133.4804 109.2559 -145.4551 94.2761 -22.9876 10.9195 -172.9666 142.1406 -41.7454 18.6974 -100.8086 141.7994 -102.4713 138.0227 20.6308 142.44 22.934 -94.458 -7.4084 117.6285 -123.8885 113.757 -121.2061 -2.7231 -130.3292 -5.2923 113.1908 -110.0809 8.3347 126.9292 132.5717 -109.0127 9.5818 10.4781 128.8937 -112.5118 115.8648 -63.5212 -125.1559 55.458 -4.3099 176.304 -23.9193 90.6144 -148.1329 95.8294 -149.6369 -28.3842 -146.2103 -31.6766 89.5761 -104.7784 77.6581 138.8165 -38.747 15.6936 -161.8699 -3.9524 179.6645 175.5046 -0.8785 179.888 -0.3433 0.5552 -179.6762 -174.977 4.0757 0.7852 179.8378 -0.1863 179.8537 -179.9567 0.0834 -0.4096 179.6363 -179.4665 0.5794 0.1147 -179.9315 -179.9256 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9492 LenP2D= 31236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00272 0.00383 0.00486 0.00568 0.00801 0.00859 0.01367 0.01493 0.01590 0.01788 0.01989 0.02054 0.02089 0.02091 0.02114 0.02158 0.02183 0.02516 0.03741 0.03868 0.04248 0.04545 0.04682 0.04878 0.05372 0.05657 0.05861 0.05961 0.06559 0.06757 0.07182 0.07382 0.07634 0.07923 0.08532 0.08616 0.09584 0.09958 0.10190 0.10647 0.11134 0.12919 0.13313 0.15734 0.15777 0.15993 0.15999 0.16000 0.16001 0.16003 0.16027 0.16062 0.16197 0.16352 0.18985 0.19433 0.21984 0.22572 0.23283 0.23472 0.24447 0.24884 0.25485 0.25784 0.26325 0.27709 0.28179 0.28742 0.29488 0.30652 0.31037 0.31722 0.31897 0.32274 0.32693 0.32922 0.32985 0.33096 0.33181 0.33318 0.33325 0.33384 0.33784 0.34248 0.34293 0.34331 0.34811 0.35145 0.35217 0.35453 0.37760 0.39572 0.40425 0.41848 0.43627 0.45048 0.45245 0.46054 0.47672 0.50701 0.90751 RFO step: Lambda=-1.67912340D-07. 1 2 3 0.00149920 0.00000269 0.00000000 0.00000263 0.00000071 0.00000071 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 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 D102 D103 D104 D105 2.63544 2.80423 2.37112 2.81312 2.82477 2.79321 2.80295 2.65152 1.92621 2.97604 2.98041 2.96585 2.90085 2.94589 2.08647 2.08447 2.08495 2.09036 2.89163 2.08313 2.08093 2.10529 2.69673 2.65144 2.67139 2.08542 2.11242 2.08651 2.68697 2.07347 2.67743 2.07102 2.67447 2.06962 2.07204 2.08430 2.07651 2.08420 2.02025 1.84820 2.03316 1.98900 1.90878 2.10754 2.12356 1.80446 1.96945 1.94203 1.95430 2.03117 1.76940 1.84578 1.91289 1.94945 1.89710 1.97759 1.88018 1.89779 1.92248 1.90400 1.95800 1.89610 1.88468 1.84512 1.87809 1.91629 1.97365 1.96874 1.87967 1.81412 1.96780 1.93489 1.95047 1.90822 1.88773 1.90369 2.28415 2.09377 1.91425 2.25395 2.11484 1.90639 1.99757 1.90723 1.88688 1.87716 1.88493 2.14491 1.93183 2.20621 2.08710 2.10619 2.08988 2.06149 2.11686 2.10484 2.09268 2.09569 2.09481 2.11649 2.07949 2.08720 1.91850 1.82954 1.92604 1.93922 1.90592 1.94375 -0.04788 3.07182 -1.13872 3.05907 0.96443 -0.46625 -2.61843 1.59896 1.76531 -0.38687 -2.45267 0.58245 -1.53122 2.71084 -1.67517 2.49435 0.45322 0.98486 -1.13308 3.03407 -3.13754 1.02770 -1.08834 -0.43264 -2.54812 1.61575 -3.03231 1.13540 -0.98392 0.25774 -2.90261 2.85152 -0.30882 0.18999 -1.85207 2.34879 -1.92485 2.31627 0.23395 2.38288 0.34082 -1.74150 0.16115 2.29190 -1.90904 2.28620 -1.86624 0.21601 -1.97330 0.15745 2.23970 -1.65782 0.46922 2.55854 2.59800 -1.55815 0.53118 0.42083 2.54786 -1.64600 1.80925 -1.27059 -2.41339 0.78995 -0.28890 2.91444 -0.47695 1.57353 -2.57127 1.57573 -2.65697 -0.51859 -2.61792 -0.56744 1.57094 -1.75999 1.35876 2.49214 -0.67230 0.30488 -2.85956 0.03657 -3.08802 3.12427 -0.00032 3.07870 -0.07080 0.00449 3.13817 -3.12229 0.02119 -0.00134 -3.14105 -0.00699 3.13131 -3.14074 -0.00244 -0.00122 -3.13656 3.13851 0.00317 0.00539 3.14070 -3.13291 0.00240 -0.00010 0.00002 -0.00005 -0.00007 -0.00001 -0.00006 0.00005 0.00006 0.00002 -0.00006 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00005 -0.00003 0.00009 -0.00010 -0.00001 -0.00007 0.00006 0.00002 0.00006 0.00011 0.00003 -0.00007 -0.00011 -0.00003 0.00000 0.00008 -0.00008 -0.00001 -0.00007 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00009 -0.00009 0.00001 0.00005 -0.00006 0.00009 -0.00013 -0.00016 0.00018 0.00005 -0.00004 -0.00002 -0.00020 0.00450 0.00432 0.00452 -0.00011 -0.00033 -0.00042 -0.00014 -0.00036 -0.00046 0.00015 0.00015 0.00006 0.00014 0.00015 0.00006 0.00017 0.00014 0.00009 0.00014 0.00011 0.00006 0.00024 0.00012 0.00022 0.00055 0.00044 0.00053 -0.00053 -0.00007 -0.00086 -0.00040 0.00012 0.00016 0.00031 0.00038 0.00042 0.00058 0.00024 0.00029 0.00044 0.00000 0.00032 0.00006 -0.00005 0.00027 0.00001 -0.00024 0.00008 -0.00018 -0.00018 -0.00018 -0.00019 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00008 -0.00021 0.00005 -0.00011 0.00015 -0.00039 -0.00013 -0.00016 -0.00021 -0.00015 0.00003 -0.00002 0.00005 -0.00038 -0.00042 -0.00036 -0.00035 -0.00053 -0.00025 -0.00043 -0.00025 -0.00043 0.00055 0.00014 0.00032 -0.00010 -0.00043 -0.00010 -0.00015 0.00018 -0.00028 -0.00015 0.00023 0.00036 0.00025 0.00020 -0.00008 -0.00013 -0.00013 -0.00002 -0.00025 -0.00015 -0.00011 -0.00022 -0.00006 -0.00016 -0.00032 0.00020 0.00005 -0.00026 0.00017 -0.00008 0.00020 0.00015 0.00004 -0.00015 0.00017 -0.00022 -0.00010 0.00006 0.00006 0.00002 -0.00002 0.00003 -0.00007 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00015 -0.00025 -0.00001 -0.00023 -0.00012 -0.00023 -0.00011 -0.00014 0.00015 0.00020 -0.00019 0.00006 -0.00006 0.00003 0.00018 0.00012 -0.00028 0.00024 -0.00030 -0.00008 0.00024 0.00009 0.00004 -0.00028 -0.00002 -0.00029 0.00005 0.00004 0.00013 -0.00010 0.00016 -0.00004 -0.00001 -0.00001 0.00015 -0.00005 -0.00004 0.00007 -0.00011 0.00003 -0.00011 0.00011 0.00000 0.00001 0.00008 0.00003 -0.00006 -0.00008 0.00000 -0.00001 0.00013 -0.00012 -0.00003 -0.00011 0.00014 -0.00002 -0.00004 0.00006 0.00000 0.00013 -0.00012 0.00003 0.00008 -0.00010 0.00010 -0.00018 -0.00022 0.00025 0.00004 0.00000 -0.00006 0.00000 0.00578 0.00554 0.00576 -0.00131 -0.00146 -0.00164 -0.00183 -0.00198 -0.00216 0.00110 0.00107 0.00082 0.00147 0.00144 0.00120 -0.00009 -0.00007 -0.00015 -0.00065 -0.00063 -0.00072 -0.00038 -0.00052 -0.00046 0.00044 0.00029 0.00035 -0.00001 0.00026 -0.00087 -0.00061 -0.00021 0.00001 0.00018 0.00003 0.00025 0.00042 -0.00011 0.00011 0.00028 0.00094 0.00122 0.00104 0.00093 0.00121 0.00103 0.00075 0.00103 0.00085 0.00029 0.00033 0.00034 0.00050 0.00054 0.00055 0.00056 0.00060 0.00061 -0.00035 -0.00003 -0.00034 -0.00002 -0.00059 -0.00026 -0.00052 -0.00057 -0.00033 -0.00043 -0.00048 -0.00024 -0.00084 -0.00089 -0.00065 -0.00100 -0.00093 -0.00076 -0.00069 -0.00084 -0.00077 0.00036 0.00012 0.00007 -0.00017 -0.00039 -0.00009 -0.00003 0.00026 -0.00008 0.00001 0.00021 0.00030 0.00018 0.00013 -0.00011 -0.00015 -0.00006 0.00001 -0.00015 -0.00009 -0.00014 -0.00020 -0.00009 -0.00015 2.63511 2.80444 2.37117 2.81286 2.82494 2.79313 2.80314 2.65168 1.92625 2.97589 2.98057 2.96563 2.90075 2.94595 2.08654 2.08449 2.08493 2.09038 2.89156 2.08309 2.08091 2.10534 2.69670 2.65147 2.67138 2.08543 2.11243 2.08651 2.68694 2.07348 2.67740 2.07102 2.67449 2.06962 2.07204 2.08427 2.07647 2.08421 2.02010 1.84796 2.03315 1.98877 1.90866 2.10731 2.12346 1.80432 1.96960 1.94224 1.95411 2.03124 1.76933 1.84581 1.91307 1.94957 1.89683 1.97783 1.87988 1.89771 1.92272 1.90409 1.95804 1.89582 1.88466 1.84483 1.87814 1.91634 1.97378 1.96864 1.87983 1.81407 1.96779 1.93489 1.95062 1.90817 1.88769 1.90376 2.28405 2.09379 1.91414 2.25405 2.11484 1.90640 1.99765 1.90727 1.88681 1.87708 1.88493 2.14490 1.93196 2.20610 2.08706 2.10608 2.09001 2.06147 2.11682 2.10490 2.09268 2.09582 2.09469 2.11651 2.07957 2.08709 1.91861 1.82936 1.92581 1.93947 1.90596 1.94375 -0.04794 3.07182 -1.13295 3.06460 0.97019 -0.46756 -2.61989 1.59732 1.76348 -0.38886 -2.45483 0.58354 -1.53015 2.71167 -1.67370 2.49579 0.45442 0.98477 -1.13315 3.03391 -3.13819 1.02707 -1.08906 -0.43301 -2.54864 1.61529 -3.03187 1.13569 -0.98357 0.25773 -2.90235 2.85065 -0.30943 0.18978 -1.85206 2.34897 -1.92482 2.31653 0.23437 2.38277 0.34093 -1.74122 0.16209 2.29312 -1.90800 2.28713 -1.86503 0.21704 -1.97255 0.15848 2.24055 -1.65753 0.46955 2.55889 2.59850 -1.55761 0.53173 0.42138 2.54846 -1.64538 1.80890 -1.27061 -2.41374 0.78994 -0.28949 2.91419 -0.47747 1.57297 -2.57161 1.57530 -2.65745 -0.51884 -2.61877 -0.56833 1.57029 -1.76100 1.35782 2.49138 -0.67299 0.30404 -2.86032 0.03694 -3.08790 3.12434 -0.00049 3.07831 -0.07090 0.00446 3.13843 -3.12237 0.02120 -0.00113 -3.14074 -0.00680 3.13145 -3.14085 -0.00260 -0.00127 -3.13655 3.13836 0.00308 0.00525 3.14050 -3.13300 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.007067 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.071979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 13 18 13 7 8 12 9 11 26 6 7 9 10 8 19 20 21 22 13 23 24 25 11 14 15 27 28 29 16 30 17 31 17 32 33 34 35 36 1.3946 1.4839 1.2547 1.4886 1.4948 1.4781 1.4833 1.4031 1.0193 1.5749 1.5772 1.5695 1.5351 1.5589 1.1041 1.1031 1.1033 1.1062 1.5302 1.1023 1.1012 1.1141 1.4271 1.4031 1.4136 1.1036 1.1178 1.1041 1.4219 1.0972 1.4168 1.0959 1.4153 1.0952 1.0965 1.103 1.0988 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 8 9 9 11 6 6 6 7 7 9 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 13 4 4 4 5 5 24 5 5 11 4 4 10 3 3 3 27 27 28 1 1 2 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 34 34 35 1 3 3 3 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 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 18 18 18 18 8 12 12 11 26 26 7 9 10 9 10 10 8 19 20 19 20 20 5 21 22 21 22 22 6 13 23 13 23 23 5 24 25 24 25 25 11 14 14 10 15 15 27 28 29 28 29 29 2 8 8 16 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 115.7518 105.8941 116.4917 113.9613 109.3648 120.7531 121.6711 103.3879 112.8412 111.2703 111.973 116.3777 101.3789 105.7552 109.6007 111.6952 108.6961 113.3078 107.7261 108.7353 110.15 109.0913 112.1853 108.6388 107.9844 105.7175 107.6065 109.7955 113.0818 112.8004 107.6973 103.9413 112.7469 110.8613 111.7535 109.3331 108.1591 109.0734 130.8723 119.9641 109.6785 129.1417 121.1712 109.2283 114.4525 109.2765 108.11 107.5533 107.9983 122.8941 110.6858 126.4067 119.5818 120.6756 119.7411 118.1145 121.287 120.5983 119.9016 120.0743 120.0239 121.2657 119.1459 119.5875 109.9221 104.8248 110.3537 111.1091 109.2011 111.3689 -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 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 18 18 13 13 13 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 11 11 11 26 26 26 9 9 26 26 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 9 9 5 5 5 19 19 19 20 20 20 3 3 6 6 23 23 5 5 14 14 5 5 11 11 4 4 10 10 10 10 30 30 11 11 31 31 14 14 32 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 34 35 36 5 21 22 5 21 22 6 13 23 6 13 23 27 28 29 27 28 29 5 24 25 5 24 25 10 15 10 15 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 4 24 25 4 24 25 4 24 25 11 14 11 14 11 14 3 13 23 3 13 23 3 13 23 1 2 1 2 1 2 4 15 4 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -2.7434 176.0022 -65.2441 175.2716 55.2579 -26.7144 -150.0251 91.6134 101.1447 -22.1661 -140.5276 33.3719 -87.7322 155.3199 -95.9804 142.9155 25.9676 56.4284 -64.9205 173.8392 -179.7681 58.883 -62.3573 -24.7883 -145.9964 92.5755 -173.7384 65.0535 -56.3746 14.7674 -166.3072 163.3803 -17.6943 10.8855 -106.1159 134.5758 -110.2859 132.7127 13.4044 136.5288 19.5274 -99.7809 9.233 131.316 -109.3799 130.9895 -106.9276 12.3766 -113.0617 9.0213 128.3254 -94.986 26.8843 146.5937 148.8544 -89.2753 30.4342 24.1116 145.9818 -94.3087 103.6625 -72.7992 -138.2773 45.261 -16.553 166.9854 -27.3272 90.1568 -147.3231 90.2827 -152.2334 -29.7133 -149.9958 -32.5119 90.0082 -100.8403 77.851 142.7889 -38.5198 17.4682 -163.8405 2.0956 -176.9304 179.0077 -0.0183 176.3965 -4.0568 0.257 179.8037 -178.894 1.2139 -0.0766 -179.9687 -0.4003 179.4111 -179.9513 -0.1399 -0.0696 -179.7114 179.8232 0.1815 0.3089 179.9491 -179.5026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261876 0.000000 3.201146 3.114444 0.000000 6.299067 4.485807 4.839650 0.000000 4.519111 3.338016 2.489383 2.459725 0.000000 3.580299 3.001079 2.458857 3.484202 1.547482 0.000000 4.349627 3.473948 1.501389 3.682713 1.553856 2.463190 0.000000 2.347108 2.491561 1.498992 4.661513 2.453849 1.538056 2.410703 0.000000 4.919264 3.081102 3.561408 1.502564 1.567975 2.576722 2.582057 3.416190 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4.048316 5.439199 0.000000 1.394612 1.254744 2.441235 5.041362 3.313627 2.577208 3.099451 1.530185 3.787375 4.778074 5.564382 3.692951 0.000000 6.747541 5.947418 3.990546 3.632649 2.672799 3.392078 3.310426 4.348481 3.782499 1.403079 2.450550 3.924376 5.636311 0.000000 8.231940 6.803596 6.054590 2.543870 3.761636 4.631469 4.996954 6.037203 3.729680 2.474505 1.413637 6.473364 6.934641 2.859531 0.000000 8.114465 7.249657 5.410945 4.205742 3.925626 4.624534 4.677998 5.712808 4.760292 2.441335 2.817769 5.251091 6.992682 1.421882 2.468164 0.000000 8.756232 7.602195 6.279416 3.777357 4.333953 5.118215 5.359210 6.417863 4.728096 2.820083 2.427642 6.372156 7.537669 2.455829 1.416833 1.415270 0.000000 1.483937 2.736046 4.496176 7.255105 5.728983 4.945542 5.326199 3.782693 5.975547 7.212850 7.936773 5.514617 2.438301 8.052210 9.317409 9.418916 9.969147 0.000000 4.377091 4.079030 2.924227 3.775505 2.205869 1.104115 3.108055 2.180066 3.426408 2.565957 3.485866 3.296441 3.463320 2.987391 4.488316 4.104283 4.722580 5.730935 0.000000 3.799809 2.905360 3.373823 3.172349 2.231868 1.103052 3.335277 2.237775 2.641232 3.169214 3.581029 4.342769 2.708880 4.168650 4.795320 5.248419 5.495326 4.861891 1.782529 0.000000 5.222282 4.338644 2.136562 4.191429 2.240282 3.319607 1.103309 3.302899 3.269498 2.705480 3.870648 2.583787 4.151646 2.996306 4.938839 4.273866 5.081335 6.304417 3.705380 4.256599 0.000000 4.228268 2.850995 2.125282 3.927682 2.196863 3.127321 1.106168 2.889793 2.564531 3.406450 4.223739 3.358075 3.053077 4.257117 5.537058 5.557662 6.081106 5.027710 3.970109 3.750239 1.787329 0.000000 2.398113 3.312395 2.136748 5.510536 3.427664 2.230963 3.317169 1.102344 4.578646 4.447848 5.531522 2.544452 2.140597 4.826167 6.708828 6.135083 6.946816 3.879199 2.399161 2.815644 4.091835 3.914859 0.000000 4.624637 2.557050 3.922362 2.162344 2.226397 2.684579 3.120974 3.445470 1.101179 3.326048 3.263392 5.238377 3.279335 4.693434 4.608317 5.713560 5.667437 5.247731 3.649227 2.351193 3.996426 2.892994 4.446390 0.000000 5.620567 3.597319 3.960371 2.148977 2.205012 3.501348 2.643063 4.149624 1.114072 2.937733 2.908616 5.137638 4.248008 4.202079 4.166491 5.152066 5.127374 6.291312 4.327379 3.664167 3.106661 2.259941 5.229767 1.793998 0.000000 7.152417 5.191209 5.798241 1.019307 3.378905 4.260744 4.639494 5.530214 2.187513 3.262350 2.123582 6.802064 5.791356 4.515510 2.855690 4.904173 4.230942 7.869959 4.748034 3.975600 5.043174 4.648682 6.443562 2.637110 2.570381 0.000000 4.975262 5.203214 2.115894 6.257652 3.943774 4.162809 2.757420 3.434236 5.304499 4.418827 5.809613 1.103554 4.474012 4.163637 6.775343 5.414393 6.586433 6.192507 4.215235 5.232225 2.418891 3.470767 3.611303 5.785210 5.354218 7.205146 0.000000 4.830605 5.130236 2.191404 5.606586 3.367640 3.151187 2.906286 2.820717 4.923815 3.602146 5.011054 1.117844 4.257096 3.204336 5.887043 4.433030 5.626019 6.253037 2.800878 4.222742 2.859859 3.928497 2.757307 5.392283 5.327510 6.618835 1.798421 0.000000 3.895726 4.845660 2.116943 6.712888 4.322834 3.863583 3.450472 2.762611 5.723567 5.034424 6.404169 1.104135 3.793703 4.906017 7.451297 6.199211 7.341535 5.216222 3.828703 4.814208 3.635916 4.152009 2.418047 5.932581 6.035442 7.697745 1.780987 1.797618 0.000000 6.441091 5.971773 3.519394 4.491680 2.976222 3.480025 3.160307 4.076323 4.344772 2.177933 3.451277 3.102435 5.475006 1.097232 3.956717 2.184851 3.447995 7.805684 3.003641 4.433815 2.728518 4.211174 4.404247 5.174454 4.710270 5.430146 3.279392 2.299110 4.050552 0.000000 8.982048 7.406858 6.997807 2.872581 4.603696 5.442879 5.890743 6.894909 4.257269 3.472937 2.192848 7.511159 7.663434 3.955459 1.095935 3.460568 2.188435 9.981997 5.366609 5.432927 5.886729 6.311329 7.596084 5.030716 4.648926 2.797418 7.823472 6.953569 8.481482 5.052631 0.000000 8.799002 8.126469 6.000876 5.299802 4.844291 5.439021 5.413204 6.395263 5.798469 3.434145 3.912916 5.583530 7.763212 2.186763 3.456154 1.095195 2.180265 10.156612 4.799727 6.134665 4.885492 6.347761 6.692435 6.746899 6.153790 5.993225 5.653572 4.680471 6.468065 2.515030 4.359529 0.000000 9.830827 8.681670 7.349816 4.697719 5.428623 6.174661 6.437823 7.488411 5.755508 3.916527 3.421760 7.366543 8.622001 3.447293 2.173225 2.176616 1.096474 11.050518 5.719707 6.508713 6.105214 7.150535 7.976014 6.681590 6.121383 5.007104 7.542299 6.569775 8.321135 4.350125 2.508745 2.504655 0.000000 2.129318 2.803104 4.512961 7.388780 5.844208 5.337518 5.215588 4.132389 6.007498 7.361732 8.096735 5.586014 2.764381 8.218121 9.502651 9.608985 10.168113 1.102962 6.206838 5.362925 6.123385 4.734332 4.406679 5.338030 6.126114 7.969320 6.090847 6.451552 5.360422 7.957754 10.170054 10.352348 11.261722 0.000000 2.060084 3.797413 5.184973 8.237174 6.624391 5.710490 6.187141 4.465513 6.988998 8.065245 8.853737 6.000197 3.314732 8.806798 10.212131 10.174202 10.794553 1.098840 6.372101 5.650437 7.121386 5.975205 4.311319 6.280055 7.341957 8.882275 6.692844 6.732457 5.511681 8.475811 10.905899 10.851223 11.867963 1.815751 0.000000 2.134711 2.641463 5.043618 7.012277 5.819392 5.018064 5.671675 4.140316 5.824139 7.298867 7.840836 6.189876 2.699017 8.269287 9.209694 9.581991 9.986527 1.102913 5.857977 4.695621 6.719765 5.320485 4.341646 4.949123 6.201333 7.523867 6.920683 6.828300 6.006899 8.161371 9.773721 10.394294 11.051292 1.798082 1.818528 0.000000 0.9697748 0.2434769 0.2097356 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= 211 212 212 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9473 LenP2D= 31171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.853148799423 -802.876836020414 -0.023687220990 -803.060145086743 -0.183309066330 -802.903490485010 0.156654601734 -803.142766864752 -0.239276379742 -803.156072306515 -0.013305441763 -803.156952255919 -0.000879949404 -803.157069691882 -0.000117435962 -803.157074512708 -0.000004820827 -803.157121116278 -0.000046603570 -803.157121261841 -0.000000145563 -803.157121421362 -0.000000159520 -803.157121570648 -0.000000149286 -803.157121581480 -0.000000010833 -803.157121582133 -0.000000000653 -803.157121582312 -0.000000000179 -803.157121582301 0.000000000012 -803.157121582 17 7.999061989447e+02 -4.575705422945e+03 1.621102368851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70554121e-01 2.68575949e-01 1.16924924e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005057204 0.011524636 0.014797483 0.019072972 -0.037756634 -0.055792805 0.010874252 0.011770480 0.017737951 -0.003701206 0.018603887 0.003349916 0.001524789 -0.006903468 -0.006838450 0.002770447 -0.000314022 0.010428206 -0.012351486 0.002132057 -0.014021319 -0.005680111 -0.007331581 -0.001788324 -0.002728694 -0.018742344 0.001123212 0.002752175 -0.015149461 -0.013570407 -0.013263921 -0.007271665 -0.002052147 -0.012947316 0.001066050 -0.010721435 -0.010320146 0.035167741 0.056627607 -0.000128722 0.005918400 0.004357959 0.004138215 -0.002159403 -0.000979163 0.001365389 0.009611481 0.008677253 0.012070649 -0.001053139 -0.001841387 -0.005705318 -0.000854728 0.002807401 -0.000455451 0.003406766 -0.000996664 -0.000722134 0.000419907 -0.001253492 -0.002915563 0.001395742 0.004170069 0.006348435 -0.001252588 0.002392344 0.001421812 -0.000291406 -0.011468650 0.002060233 0.006912562 -0.001909463 0.002885978 0.001606797 -0.001144496 0.004257535 -0.006181651 -0.004447109 0.000877765 0.000921017 0.000146608 0.008004648 -0.000412515 0.006499714 -0.000235959 -0.000198077 0.001143704 -0.003838619 0.004810563 0.003066523 0.004494590 -0.005067185 -0.003202272 0.003044418 0.004009000 0.003637064 0.004296968 0.000622796 0.000596047 -0.005035617 -0.000957805 -0.005624267 -0.006352313 -0.002894330 -0.001313680 -0.000821491 -0.005107881 -0.002593529 0.056627607 0.011362916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.173527339255 -803.173568397952 -0.000041058696 -803.173371179256 0.000197218696 -803.173364733509 0.000006445746 -803.173372398064 -0.000007664554 -803.173372521913 -0.000000123850 -803.173372581617 -0.000000059704 -803.173372603106 -0.000000021489 -803.173372603263 -0.000000000157 -803.173372603307 -0.000000000044 -803.173372603327 -0.000000000020 -803.173372603 11 7.992250706141e+02 -4.559469580520e+03 1.613437484173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|36 H 1S|2S 1.13243 0.85924 0.95482 0.89179 0.98775 1.21971 1.20234 0.16617 0.43204 0.41935 1.13252 0.85916 0.97446 0.85569 1.28941 1.04812 1.04304 0.44868 0.33688 0.26216 1.15939 0.83090 0.83197 0.72833 1.13830 0.89636 0.97346 0.33284 0.04942 0.12711 1.15914 0.83116 0.81677 0.75415 0.94359 1.04548 1.11575 0.12606 0.26102 0.34358 1.17439 0.81379 0.72405 0.56769 0.87554 0.85192 0.84316 -0.05068 -0.05504 -0.03857 1.17433 0.81406 0.72413 0.67487 0.84541 0.92236 0.88544 0.10058 0.25976 0.16830 1.17436 0.81409 0.73112 0.69579 0.83551 0.91670 0.87357 0.14569 0.19775 0.16867 1.17436 0.81395 0.73304 0.63062 0.88796 0.81087 0.90270 0.07776 0.02015 0.15456 1.17436 0.81411 0.73253 0.68958 0.80783 0.90049 0.91365 0.11440 0.19854 0.18656 1.17433 0.81385 0.74804 0.41808 0.87957 0.89320 0.83426 -0.14463 -0.01548 0.17189 1.17440 0.81388 0.76580 0.32765 0.93850 0.82907 0.80723 -0.11421 0.06414 0.16738 1.17430 0.81432 0.73523 0.69460 0.94080 0.83891 0.89523 0.21933 0.13614 0.19196 1.17470 0.81383 0.81241 0.24849 0.82609 0.77559 0.81619 0.03639 0.13815 0.09570 1.17437 0.81400 0.74831 0.55864 0.92141 0.89221 0.80430 0.09111 0.17982 0.22589 1.17431 0.81416 0.74264 0.53431 0.90067 0.89793 0.83861 0.08729 0.16650 0.22317 1.17437 0.81419 0.74794 0.52535 0.90023 0.89139 0.82317 0.01066 0.15360 0.23867 1.17443 0.81416 0.75561 0.52655 0.93223 0.87137 0.79289 0.12778 0.03325 0.17869 1.17437 0.81432 0.75144 0.67435 0.78989 0.91527 0.92477 0.12369 0.16832 0.17059 0.51387 0.23596 0.51174 0.23917 0.51486 0.25625 0.51525 0.23945 0.51432 0.22622 0.51320 0.21982 0.51452 0.27388 0.49949 0.22829 0.51312 0.25278 0.51203 0.29138 0.51298 0.25117 0.51781 0.25592 0.51511 0.26073 0.51643 0.26488 0.51666 0.26543 0.51002 0.24712 0.51317 0.25278 0.50934 0.24899 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265650 -0.250119 -0.068088 -0.396696 0.293751 -0.569248 -0.553251 -0.205972 -0.532044 0.226887 0.226156 -0.640819 0.262473 -0.410055 -0.379580 -0.279591 -0.206964 -0.507006 0.250169 0.249090 0.228890 0.245291 0.259456 0.266977 0.211595 0.272225 0.234097 0.196590 0.235845 0.226267 0.224153 0.218692 0.217906 0.242853 0.234053 0.241663 0.00000 -5.07645538e-01 -1.30205276e-01 7.20262119e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2903 -0.3309 0.1831 1.3446 -96.2615 -100.9745 -105.7530 0.0086 -5.0022 4.8471 4.7349 0.0219 -4.7567 0.0086 -5.0022 4.8471 -55.1359 1.7170 -7.7280 6.6428 -44.2851 -2.2328 6.4645 -2.0694 0.7035 20.2564 -4356.8496 -1082.4403 -557.5905 -76.4980 90.1837 -249.2020 -140.8762 39.2015 -160.6625 -987.7313 -995.4587 -265.5629 -2.3668 -10.5149 -110.7000 0 -803.1733726 6.325E-9 3.617E-5 3.5202498,0.0162601,-3.5365099,0.0064197,-3.7190427,3.6036984 C01 [X(C14H18N2O2)] -0.5076455 -0.1302053 0.0720262 @ 0.000117021 -0.000037339 0.000027979 0.000003680 0.000035915 0.000031477 0.000080359 0.000021391 0.000016819 0.000009773 -0.000061507 -0.000016042 -0.000004921 -0.000068447 0.000052433 0.000022478 0.000058684 -0.000104144 -0.000088270 0.000055148 0.000048470 -0.000011598 0.000038373 0.000016296 -0.000073601 0.000058842 0.000059292 0.000002027 -0.000029986 -0.000054748 0.000069614 0.000027011 0.000067202 -0.000015975 -0.000072699 -0.000063147 -0.000130641 -0.000032102 -0.000038586 0.000006095 0.000024200 -0.000001945 -0.000023945 0.000000696 0.000015539 -0.000009993 -0.000005196 0.000004872 -0.000011747 -0.000002530 0.000007993 -0.000043077 0.000034430 -0.000070061 -0.000015194 -0.000012927 0.000032599 0.000009924 -0.000013287 0.000029565 0.000008750 -0.000007740 -0.000019202 0.000023589 -0.000023119 -0.000022243 0.000012019 -0.000001962 -0.000010029 0.000013526 -0.000004004 0.000004264 0.000007617 0.000004522 -0.000008890 0.000007363 -0.000009413 -0.000007123 -0.000003949 0.000016511 -0.000004127 0.000013737 0.000009575 -0.000004224 -0.000000276 0.000013894 -0.000011044 -0.000019341 -0.000000139 -0.000000538 0.000002047 -0.000003279 0.000004179 0.000010545 -0.000003110 0.000004866 0.000002090 0.000006829 0.000011617 0.000020197 -0.000016818 -0.000017817 0.000007493 0.000013826 -0.000005213 0.000002582 -0.000014245 0.000023661 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000289079 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18656.inp" -scrdir="/scratch/" chk=000289079-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 000289079 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000460 0.000082 0.088043 0.016020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.447975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.6336246780 216 504 216 66 66 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 36 36 36 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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328091 0.000000 3.249142 3.143392 0.000000 6.406530 4.603715 4.867600 0.000000 4.624940 3.347764 2.492330 2.405198 0.000000 3.698250 3.023172 2.434563 3.314235 1.574855 0.000000 4.258839 3.260979 1.488637 3.761723 1.577162 2.473423 0.000000 2.407085 2.488961 1.494802 4.616445 2.498710 1.558898 2.381023 0.000000 5.180294 3.277212 3.712216 1.483255 1.569462 2.619596 2.608258 3.556145 0.000000 6.030793 4.868287 3.590335 2.313823 1.535063 2.567212 2.644833 3.733697 2.402143 0.000000 6.888993 5.398088 4.818032 1.403127 2.413418 3.395088 3.736510 4.761434 2.355629 1.427050 0.000000 4.178456 4.567582 1.478102 5.817892 3.433852 3.291786 2.522666 2.492757 4.876535 4.048317 5.439199 0.000000 1.394612 1.254744 2.441235 5.041362 3.313627 2.577208 3.099451 1.530185 3.787374 4.778074 5.564382 3.692952 0.000000 6.747541 5.947418 3.990546 3.632649 2.672800 3.392078 3.310426 4.348480 3.782499 1.403079 2.450551 3.924376 5.636312 0.000000 8.231940 6.803596 6.054590 2.543871 3.761636 4.631468 4.996953 6.037203 3.729680 2.474504 1.413637 6.473363 6.934641 2.859530 0.000000 8.114464 7.249657 5.410945 4.205743 3.925626 4.624534 4.677998 5.712807 4.760292 2.441334 2.817769 5.251091 6.992682 1.421882 2.468164 0.000000 8.756232 7.602195 6.279416 3.777357 4.333953 5.118215 5.359210 6.417863 4.728096 2.820082 2.427642 6.372156 7.537669 2.455829 1.416832 1.415271 0.000000 1.483938 2.736047 4.496177 7.255106 5.728983 4.945543 5.326199 3.782694 5.975548 7.212851 7.936773 5.514618 2.438301 8.052211 9.317409 9.418917 9.969148 0.000000 4.377090 4.079030 2.924226 3.775506 2.205868 1.104114 3.108054 2.180066 3.426408 2.565957 3.485865 3.296441 3.463319 2.987392 4.488315 4.104282 4.722580 5.730935 0.000000 3.799809 2.905360 3.373823 3.172349 2.231868 1.103053 3.335277 2.237775 2.641232 3.169215 3.581029 4.342769 2.708880 4.168650 4.795320 5.248419 5.495326 4.861891 1.782529 0.000000 5.222282 4.338644 2.136562 4.191429 2.240282 3.319608 1.103309 3.302899 3.269499 2.705480 3.870649 2.583787 4.151646 2.996306 4.938839 4.273866 5.081336 6.304417 3.705380 4.256599 0.000000 4.228268 2.850995 2.125282 3.927683 2.196862 3.127321 1.106168 2.889792 2.564532 3.406451 4.223740 3.358075 3.053076 4.257117 5.537057 5.557662 6.081106 5.027710 3.970108 3.750239 1.787329 0.000000 2.398113 3.312395 2.136748 5.510536 3.427664 2.230963 3.317169 1.102345 4.578647 4.447849 5.531522 2.544452 2.140598 4.826167 6.708827 6.135082 6.946816 3.879200 2.399161 2.815644 4.091835 3.914859 0.000000 4.624637 2.557049 3.922362 2.162344 2.226397 2.684580 3.120974 3.445471 1.101180 3.326049 3.263393 5.238377 3.279335 4.693435 4.608317 5.713561 5.667438 5.247731 3.649227 2.351193 3.996427 2.892994 4.446390 0.000000 5.620567 3.597318 3.960371 2.148977 2.205011 3.501347 2.643063 4.149624 1.114072 2.937733 2.908616 5.137638 4.248007 4.202079 4.166490 5.152066 5.127374 6.291312 4.327378 3.664167 3.106661 2.259941 5.229767 1.793998 0.000000 7.152417 5.191208 5.798241 1.019307 3.378905 4.260744 4.639494 5.530214 2.187513 3.262350 2.123582 6.802064 5.791356 4.515510 2.855690 4.904173 4.230941 7.869959 4.748034 3.975600 5.043174 4.648683 6.443563 2.637110 2.570381 0.000000 4.975262 5.203214 2.115894 6.257653 3.943775 4.162809 2.757421 3.434236 5.304500 4.418827 5.809614 1.103554 4.474012 4.163637 6.775343 5.414393 6.586434 6.192508 4.215235 5.232225 2.418891 3.470767 3.611304 5.785210 5.354218 7.205146 0.000000 4.830605 5.130235 2.191404 5.606586 3.367639 3.151186 2.906285 2.820716 4.923815 3.602145 5.011054 1.117844 4.257096 3.204336 5.887042 4.433030 5.626019 6.253037 2.800877 4.222742 2.859859 3.928497 2.757306 5.392283 5.327510 6.618835 1.798422 0.000000 3.895726 4.845660 2.116943 6.712889 4.322834 3.863582 3.450472 2.762611 5.723567 5.034425 6.404169 1.104136 3.793703 4.906017 7.451297 6.199211 7.341535 5.216223 3.828702 4.814208 3.635917 4.152009 2.418046 5.932582 6.035442 7.697745 1.780987 1.797618 0.000000 6.441091 5.971773 3.519395 4.491680 2.976222 3.480025 3.160307 4.076322 4.344771 2.177932 3.451277 3.102435 5.475006 1.097232 3.956716 2.184850 3.447995 7.805685 3.003641 4.433815 2.728519 4.211174 4.404247 5.174454 4.710270 5.430145 3.279392 2.299110 4.050552 0.000000 8.982047 7.406858 6.997807 2.872582 4.603697 5.442879 5.890744 6.894909 4.257269 3.472937 2.192848 7.511159 7.663434 3.955459 1.095936 3.460569 2.188434 9.981997 5.366609 5.432927 5.886730 6.311329 7.596085 5.030716 4.648926 2.797418 7.823473 6.953569 8.481482 5.052631 0.000000 8.799002 8.126469 6.000877 5.299803 4.844292 5.439021 5.413205 6.395263 5.798470 3.434145 3.912916 5.583530 7.763212 2.186763 3.456153 1.095195 2.180266 10.156613 4.799727 6.134665 4.885493 6.347762 6.692435 6.746900 6.153790 5.993225 5.653573 4.680471 6.468065 2.515030 4.359529 0.000000 9.830827 8.681670 7.349817 4.697719 5.428624 6.174661 6.437824 7.488411 5.755508 3.916527 3.421759 7.366544 8.622001 3.447294 2.173225 2.176617 1.096474 11.050519 5.719707 6.508714 6.105215 7.150536 7.976014 6.681591 6.121383 5.007104 7.542300 6.569776 8.321135 4.350125 2.508745 2.504656 0.000000 2.129319 2.803104 4.512961 7.388780 5.844207 5.337518 5.215588 4.132390 6.007498 7.361733 8.096736 5.586014 2.764381 8.218121 9.502650 9.608985 10.168113 1.102962 6.206838 5.362925 6.123385 4.734332 4.406680 5.338030 6.126113 7.969320 6.090847 6.451552 5.360422 7.957754 10.170054 10.352348 11.261722 0.000000 2.060084 3.797413 5.184973 8.237174 6.624391 5.710490 6.187140 4.465514 6.988998 8.065245 8.853737 6.000197 3.314732 8.806798 10.212131 10.174201 10.794552 1.098840 6.372101 5.650437 7.121386 5.975205 4.311320 6.280055 7.341957 8.882275 6.692844 6.732457 5.511681 8.475811 10.905899 10.851223 11.867963 1.815751 0.000000 2.134711 2.641464 5.043618 7.012277 5.819392 5.018064 5.671675 4.140317 5.824139 7.298868 7.840837 6.189877 2.699017 8.269287 9.209694 9.581991 9.986527 1.102913 5.857976 4.695621 6.719766 5.320485 4.341647 4.949123 6.201333 7.523867 6.920683 6.828300 6.006900 8.161372 9.773722 10.394294 11.051293 1.798082 1.818528 0.000000 C14H18N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,6,9,7,10,11,8,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,17.1/rA:36OO1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s4s5;s5;s4s10;s3;s1s2s8;s10;s11;s14;s15s16;s1;s6;s6;s7;s7;s8;s9;s9;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9697746 0.2434769 0.2097356 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= 10440 NPrTT= 53082 LenC2= 9473 LenP2D= 31171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.873004835099 -802.851133719083 0.021871116016 -803.047906727092 -0.196773008008 -802.898514007385 0.149392719706 -803.144422416822 -0.245908409436 -803.172012553588 -0.027590136767 -803.173146053631 -0.001133500043 -803.173424474962 -0.000278421331 -803.173448695561 -0.000024220599 -803.173450136603 -0.000001441043 -803.173321193570 0.000128943034 -803.173321618591 -0.000000425021 -803.173321548038 0.000000070553 -803.173321868332 -0.000000320294 -803.173321901044 -0.000000032712 -803.173321904074 -0.000000003030 -803.173321904216 -0.000000000142 -803.173321904256 -0.000000000040 -803.173321904233 0.000000000023 -803.173321904 19 7.992253028267e+02 -4.559469578944e+03 1.613437329535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.32D+02 1.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.14D+02 3.17D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 5.89D-01 6.67D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.80D-04 7.93D-04. 67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.40D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.74D-12 8.29D-08. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 6.90D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.813 -6.384 169.418 6.593 -4.978 107.695 349.418 -13.592 348.813 14.774 -20.871 187.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2810.400S 2018-04-13T22:19:47.000+02:00 -18.80881 -18.76052 -14.00075 -13.99599 -10.02509 -9.95048 -9.94202 -9.93029 -9.92035 -9.91835 -9.91682 -9.91562 -9.89697 -9.89428 -9.89387 -9.89380 -9.89065 -9.88571 -1.00814 -0.92996 -0.86184 -0.84962 -0.75079 -0.72247 -0.69741 -0.66060 -0.65345 -0.64799 -0.62845 -0.59356 -0.55382 -0.54687 -0.52417 -0.49743 -0.49467 -0.46780 -0.46204 -0.43676 -0.42458 -0.41767 -0.41428 -0.40777 -0.40049 -0.39281 -0.38607 -0.37455 -0.37235 -0.36268 -0.36199 -0.35058 -0.34441 -0.33135 -0.32142 -0.31741 -0.31136 -0.30834 -0.30333 -0.29848 -0.28873 -0.27242 -0.25838 -0.24823 -0.22926 -0.21036 -0.16761 -0.15506 -0.04924 -0.02595 -0.00763 0.04083 0.06412 0.07235 0.07735 0.08805 0.09860 0.10061 0.10905 0.11342 0.11970 0.12579 0.13359 0.13750 0.14059 0.14696 0.14899 0.15831 0.16398 0.16850 0.16941 0.17237 0.17804 0.18349 0.19252 0.19857 0.20267 0.21491 0.21782 0.22570 0.23104 0.23876 0.24324 0.24809 0.25680 0.26468 0.26852 0.28160 0.28682 0.29418 0.29944 0.30971 0.31979 0.32297 0.33298 0.34288 0.34685 0.35212 0.35928 0.36960 0.37114 0.37656 0.38184 0.39035 0.39668 0.39986 0.40715 0.41456 0.42242 0.42886 0.43350 0.43426 0.45071 0.46119 0.47516 0.47801 0.49062 0.49538 0.50143 0.51059 0.51760 0.53185 0.55163 0.56923 0.57738 0.58999 0.61584 0.63299 0.63732 0.66032 0.67761 0.69677 0.71712 0.72495 0.73002 0.75622 0.76344 0.77899 0.81259 0.83116 0.84259 0.84901 0.85942 0.87425 0.89006 0.91468 0.92285 0.94108 0.94605 0.96482 0.99512 1.01039 1.01681 1.04360 1.04760 1.05122 1.05775 1.08225 1.09315 1.10307 1.10927 1.13355 1.13661 1.15984 1.16193 1.17870 1.19780 1.21176 1.24597 1.25980 1.30559 1.33583 1.37474 1.43621 1.48125 1.49671 1.55263 1.58955 1.67681 1.75681 22.33196 22.41519 22.50586 22.54099 22.55866 22.59470 22.60015 22.61233 22.64142 22.68375 22.69735 22.70254 22.75080 22.80564 31.53742 31.55039 41.50182 41.56391 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265631 -0.250170 -0.068046 -0.396691 0.293676 -0.569413 -0.553056 -0.206284 -0.531944 0.227000 0.226187 -0.640774 0.262608 -0.410094 -0.379488 -0.279623 -0.206940 -0.507009 0.250185 0.249155 0.228782 0.245195 0.259555 0.266968 0.211600 0.272214 0.234093 0.196542 0.235845 0.226255 0.224132 0.218694 0.217906 0.242858 0.234055 0.241657 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 O O N N C C C C C C C C C C C C C C -0.265631 -0.250170 -0.068046 -0.124477 0.293676 -0.070073 -0.079080 0.053271 -0.053377 0.227000 0.226187 0.025706 0.262608 -0.183839 -0.155356 -0.060929 0.010966 0.211562 0.00000 5.20625570e-01 -3.47495859e-02 -8.70136654e-02 2.23813162e+02 -6.38405366e+00 1.69418091e+02 6.59311793e+00 -4.97793361e+00 1.07695072e+02 -10.7024 -2.8902 -0.0009 -0.0007 -0.0005 5.0564 34.1344 51.8521 56.7375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9074 51.6232 56.7115 70.7611 83.3286 97.3456 121.4493 163.7933 188.2660 206.9262 209.9016 232.9797 263.9259 309.4758 325.9764 337.4133 348.9202 383.5831 429.2113 434.5096 461.4486 470.7080 538.1073 564.4670 605.3227 625.8942 683.7223 703.8117 707.8273 739.5338 745.8295 754.0615 797.8800 836.5806 840.0738 846.1774 856.6236 914.1991 919.8212 941.7143 959.4430 962.7372 984.7177 1007.4291 1015.2765 1022.2756 1041.5920 1075.7610 1094.3326 1106.4399 1109.3830 1112.1800 1114.9353 1130.4246 1147.2593 1155.9183 1167.4748 1176.1620 1193.7982 1232.5964 1241.3800 1266.7742 1271.5005 1278.0821 1306.9754 1317.5411 1328.1865 1350.7423 1373.6902 1419.6374 1422.1521 1432.0250 1451.8220 1458.8700 1462.3389 1463.7964 1469.2394 1471.9994 1478.2768 1481.1877 1502.8231 1599.5703 1622.1760 1634.3016 2872.6048 2916.4804 2993.5103 3004.5515 3019.3165 3030.6481 3064.5640 3070.6183 3080.0083 3086.2413 3088.1213 3107.0188 3114.2267 3122.5326 3140.0332 3149.6460 3159.8410 3573.6564 4.8496 4.4111 3.7021 3.5702 1.3360 2.2218 4.1877 3.3690 2.2144 1.3130 4.2049 3.0869 3.7639 3.7534 4.3265 2.3175 3.4219 2.8296 1.3178 2.9228 2.9138 2.9667 4.8884 3.7005 4.9648 4.8065 4.3880 7.8984 4.9828 1.7095 2.3701 4.1981 3.1579 3.1443 1.8823 2.9586 3.7566 3.3833 1.6037 1.9338 1.2993 2.3993 2.7544 3.1018 2.6057 2.1565 2.5778 2.3327 2.2643 1.6940 2.0852 1.3117 1.6231 2.4189 1.4682 1.6306 1.1031 1.8612 1.4547 1.4741 1.4800 1.5150 1.6676 2.1466 1.4840 1.6123 1.2483 1.6275 2.4317 1.2008 2.4692 1.1548 1.0515 1.4287 1.4908 1.0526 1.1668 1.0850 1.9037 1.1115 1.3121 6.5253 7.0816 8.5149 1.0550 1.0713 1.0643 1.0294 1.0614 1.0745 1.0899 1.0987 1.0955 1.1003 1.1003 1.1045 1.0866 1.0876 1.0936 1.1048 1.0998 1.0783 0.0033 0.0069 0.0070 0.0105 0.0055 0.0124 0.0364 0.0533 0.0462 0.0331 0.1092 0.0987 0.1545 0.2118 0.2709 0.1555 0.2455 0.2453 0.1430 0.3251 0.3656 0.3873 0.8340 0.6947 1.0718 1.1094 1.2086 2.3052 1.4709 0.5509 0.7768 1.4064 1.1845 1.2965 0.7827 1.2481 1.6241 1.6660 0.7994 1.0104 0.7047 1.3103 1.5736 1.8548 1.5825 1.3278 1.6478 1.5905 1.5976 1.2219 1.5120 0.9560 1.1888 1.8212 1.1386 1.2837 0.8858 1.5170 1.2215 1.3195 1.3438 1.4324 1.5885 2.0660 1.4935 1.6490 1.2975 1.7495 2.7036 1.4259 2.9424 1.3953 1.3058 1.7916 1.8783 1.3289 1.4840 1.3851 2.4511 1.4368 1.7460 9.8368 10.9794 13.3997 5.1293 5.3690 5.6191 5.4751 5.7009 5.8146 6.0308 6.1033 6.1232 6.1748 6.1823 6.2823 6.2092 6.2480 6.3529 6.4575 6.4696 8.1137 2.0559 0.5256 0.9127 0.5321 1.1878 1.5085 0.9296 0.3191 4.1689 5.4963 3.9089 3.1245 9.8849 14.2469 4.8270 4.9229 4.5995 13.5149 135.1912 9.8508 4.4311 14.3790 2.2674 0.0851 32.1194 4.5560 8.9779 11.2347 9.3913 71.2646 20.2185 8.4521 3.3468 3.0209 4.0422 10.9267 12.7280 4.1516 2.1566 3.5424 0.2901 6.4035 31.9652 23.4261 14.6614 5.4972 22.0637 42.3487 1.1623 1.0669 119.8584 1.1942 40.7919 205.7933 21.4735 7.6423 0.8856 11.0859 17.8618 5.2082 9.4327 5.1027 4.4435 20.1904 61.5607 6.3241 6.5281 27.7589 24.7394 16.9899 4.8605 3.5295 14.4719 10.4313 15.5028 13.1387 4.1303 28.3834 52.8640 9.3262 31.3130 0.6500 62.0041 160.0262 106.3582 78.4585 37.8619 37.4083 11.8774 53.1499 11.2963 10.5093 2.7089 29.9272 23.5380 25.0400 10.5037 7.3429 34.9358 17.3689 32.4933 19.2119 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.13 -0.15 -0.01 0.12 0.24 -0.01 0.05 0.08 0.07 0.01 -0.04 0.01 0.04 0.03 0.02 0.07 0.05 -0.02 0.05 0.05 0.02 0.06 0.08 0.03 0.04 0.01 0.00 0.01 0.01 0.04 -0.01 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