Gaussian 09 GINC-KIMIK2030 CBGUSER 000294966 EM64L-G09RevD.01 16-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 269.15780959999984 0 1 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2896.inp" -scrdir="/scratch/" chk=000294966.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 000294966 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 7 13 32 13 14 33 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 15 16 17 34 18 35 19 20 19 37 36 1.3429 1.3454 1.3455 1.22 1.4967 1.4064 1.0164 1.4286 1.426 1.0212 1.5423 1.5411 1.1269 1.5322 1.1076 1.1082 1.5335 1.1085 1.1079 1.5343 1.106 1.1073 1.5342 1.1074 1.1061 1.1075 1.1061 1.4103 1.4098 1.3998 1.0893 1.3912 1.0985 1.3965 1.5088 1.4021 1.0918 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 13 14 5 5 5 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 4 4 5 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 32 32 14 33 33 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 5 6 6 15 16 16 17 34 34 18 35 35 19 20 20 19 37 37 18 36 36 2 3 17 3 17 17 118.4373 115.22 120.9812 124.7345 119.0472 115.7864 111.4793 108.5588 106.9901 111.81 108.6393 109.2284 112.9038 109.8381 108.4627 110.2604 109.638 105.4526 113.2026 108.1316 109.9013 109.5553 109.9859 105.7794 111.3528 110.1671 109.6005 110.0558 109.8338 105.6746 111.6027 109.4932 110.1802 109.7988 109.9716 105.6197 111.3969 109.6869 109.9961 109.7117 109.9726 105.9296 122.7982 123.1461 114.0059 117.0597 122.8641 120.0686 119.2124 120.5184 120.2692 119.4675 120.2362 120.2959 121.0564 117.8943 121.0493 121.0872 119.4868 119.426 119.1076 121.5493 119.3431 103.412 103.4011 116.5491 103.6539 114.1452 114.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 32 32 32 7 7 32 32 14 14 33 33 13 13 33 33 5 5 5 9 9 9 21 21 21 5 5 5 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 6 6 16 16 6 6 15 15 14 14 34 34 14 14 35 35 15 15 20 20 15 15 15 19 19 19 16 16 37 37 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 8 9 21 8 9 21 4 6 4 6 4 5 4 5 15 16 15 16 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 17 34 17 34 18 35 18 35 19 20 19 20 19 37 19 37 18 36 18 36 1 2 3 1 2 3 17 36 17 36 84.5796 -151.8287 -34.0644 -69.8601 53.7316 171.4959 11.6663 -170.8273 164.583 -17.9106 2.2043 -175.2923 174.3293 -3.1672 175.9669 -5.0344 3.6112 -177.39 71.2457 -52.2632 -167.0391 -50.4809 -173.9898 71.2342 -171.1008 65.3902 -49.3857 -73.5323 164.8959 49.8804 49.8611 -71.7107 173.2737 170.1372 48.5654 -66.4501 53.8185 -68.5827 175.5488 177.0936 54.6924 -61.1761 -67.2313 170.3675 54.499 -52.5857 -174.3638 69.8887 68.1828 -53.5953 -169.3428 -175.9518 62.2701 -53.4774 -55.9039 65.7603 -178.1107 66.5614 -171.7744 -55.6454 -177.4987 -55.8344 60.2945 55.2584 -66.3915 177.4788 176.8598 55.21 -60.9198 -67.3355 171.0146 54.8849 178.7958 -1.1465 -0.2324 179.8253 -178.8037 1.4007 0.166 -179.6296 0.1459 -179.8824 -179.9116 0.0601 -0.0104 -179.978 179.7851 -0.1825 0.0075 179.958 -179.9633 -0.0128 179.9587 -59.5018 59.4549 -0.0697 120.4698 -120.5734 -0.0765 179.972 179.8911 -0.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9712 LenP2D= 30988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00120 0.00322 0.00495 0.00528 0.00578 0.00704 0.00885 0.01246 0.01609 0.01647 0.01817 0.01926 0.01941 0.01997 0.02021 0.02081 0.02111 0.02135 0.02195 0.02940 0.03817 0.03872 0.04068 0.04376 0.04714 0.04788 0.05009 0.05405 0.05443 0.05617 0.06257 0.06325 0.06736 0.07922 0.08094 0.08111 0.08143 0.08210 0.08378 0.08795 0.10708 0.11728 0.12054 0.12287 0.14083 0.15153 0.15474 0.15722 0.15982 0.16018 0.16025 0.16282 0.17500 0.20840 0.21278 0.21713 0.21980 0.22994 0.23313 0.23456 0.23945 0.25070 0.25583 0.26174 0.26699 0.27403 0.27543 0.27978 0.28929 0.29311 0.29772 0.31504 0.32752 0.32782 0.32827 0.32857 0.32878 0.32905 0.32987 0.33020 0.33066 0.33155 0.33656 0.34122 0.34605 0.35002 0.35076 0.36046 0.38325 0.39291 0.41627 0.42024 0.42437 0.43834 0.44177 0.44759 0.45007 0.45745 0.46027 0.48011 0.51689 0.53611 0.63778 0.89511 RFO step: Lambda=-5.94108386D-08. 1 2 3 0.00178367 0.00000166 0.00000000 0.00000138 0.00000025 0.00000025 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 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 2.67579 2.68102 2.69889 2.39720 2.80186 2.62370 1.92954 2.67496 2.67557 1.93161 2.93632 2.92635 2.08845 2.92284 2.08830 2.09624 2.92957 2.09316 2.09189 2.92615 2.09729 2.09108 2.92570 2.09124 2.10185 2.09710 2.09200 2.68334 2.68961 2.66326 2.07169 2.66493 2.06215 2.67324 2.83472 2.66593 2.06913 2.06662 2.11340 2.05554 2.11241 2.22776 2.04601 2.00930 1.95040 1.91491 1.84947 1.93423 1.89354 1.91926 1.95930 1.90146 1.88335 1.94040 1.90911 1.86708 1.96592 1.87892 1.91748 1.89444 1.93620 1.86716 1.94442 1.91068 1.91668 1.91012 1.92313 1.85673 1.94263 1.91206 1.92873 1.92747 1.90453 1.84610 1.94277 1.90418 1.92644 1.90177 1.92316 1.86356 2.14213 2.16126 1.97975 2.04592 2.15556 2.08170 2.09716 2.10086 2.08511 2.08570 2.07653 2.12093 2.11204 2.08306 2.08731 2.12313 2.07528 2.08476 2.06663 2.10299 2.11350 1.85990 1.83906 1.97149 1.83900 1.97296 1.97008 1.46031 -2.67026 -0.59903 -1.61687 0.53574 2.60698 0.00734 3.13994 3.08242 -0.06817 -0.01744 3.13327 3.10710 -0.02538 -3.13660 0.00673 0.02174 -3.11812 1.20920 -0.94779 -2.96899 -0.93244 -3.08942 1.17256 -3.04121 1.08498 -0.93622 -1.23371 2.96161 0.93427 0.92838 -1.15948 3.09636 3.02186 0.93400 -1.09334 0.95811 -1.15700 3.09374 3.09317 0.97806 -1.05439 -1.13194 3.03614 1.00369 -0.94753 -3.08427 1.17158 1.13132 -1.00542 -3.03275 -3.10516 1.04129 -0.98605 -0.96381 1.13551 -3.10514 1.15163 -3.03224 -0.98971 -3.09571 -0.99640 1.04614 0.95513 -1.14560 3.09835 3.08295 0.98222 -1.05701 -1.17804 3.00441 0.96519 -3.13548 -0.00498 0.00446 3.13496 3.13552 0.00103 -0.00431 -3.13879 -0.00327 -3.10224 -3.13387 0.05034 0.00301 -3.13601 3.13731 -0.00171 0.00186 3.13168 3.10073 -0.05263 -2.55588 -0.44216 1.64307 0.62772 2.74144 -1.45652 -0.00175 -3.13150 3.13726 0.00751 0.00008 0.00001 -0.00009 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00008 0.00000 0.00004 -0.00001 0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00003 -0.00009 0.00006 -0.00001 0.00001 -0.00012 0.00010 0.00003 -0.00003 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00005 0.00004 0.00004 -0.00012 0.00002 -0.00002 0.00003 0.00003 0.00000 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0.00009 0.00011 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 0.00006 -0.00006 0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00013 -0.00010 0.00132 0.00131 0.00143 0.00142 0.00141 0.00153 0.00006 0.00002 0.00003 0.00000 0.00016 0.00002 -0.00021 0.00000 -0.00006 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00006 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00008 0.00016 -0.00012 -0.00002 0.00004 0.00002 -0.00008 0.00004 0.00008 -0.00007 0.00004 0.00001 0.00000 0.00002 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00008 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00012 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00008 -0.00006 0.00012 -0.00002 0.00001 0.00244 0.00247 0.00251 0.00263 0.00266 0.00271 0.00015 0.00003 -0.00005 -0.00017 -0.00033 -0.00021 -0.00004 0.00008 -0.00062 -0.00074 -0.00090 -0.00102 -0.00005 0.00007 0.00000 -0.00018 -0.00006 -0.00014 -0.00022 -0.00010 -0.00017 0.00014 0.00009 0.00012 0.00013 0.00008 0.00012 0.00018 0.00013 0.00017 0.00011 0.00009 0.00007 0.00005 0.00003 0.00001 0.00004 0.00002 0.00000 0.00004 0.00008 0.00011 0.00008 0.00012 0.00015 0.00010 0.00014 0.00017 0.00001 0.00002 0.00000 0.00005 0.00007 0.00004 -0.00001 0.00000 -0.00002 -0.00010 -0.00012 -0.00012 -0.00013 -0.00015 -0.00014 -0.00011 -0.00013 -0.00012 -0.00018 -0.00031 -0.00007 -0.00019 0.00022 0.00016 0.00010 0.00003 -0.00006 -0.00044 0.00006 -0.00032 0.00000 -0.00010 0.00007 -0.00003 0.00015 0.00007 0.00054 0.00045 0.00066 0.00066 0.00080 0.00028 0.00028 0.00043 -0.00013 -0.00004 -0.00003 0.00006 0.00023 -0.00001 -0.00022 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00004 -0.00012 0.00001 0.00006 -0.00002 0.00009 0.00012 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00011 0.00005 -0.00008 0.00003 -0.00009 0.00018 -0.00024 0.00008 0.00007 0.00000 -0.00011 -0.00001 0.00011 -0.00008 0.00004 0.00006 0.00004 0.00006 -0.00018 0.00005 0.00001 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00007 -0.00001 0.00000 -0.00004 -0.00006 -0.00007 0.00011 0.00006 0.00006 0.00000 -0.00007 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00005 0.00005 0.00027 -0.00031 0.00002 -0.00001 -0.00001 -0.00005 0.00010 -0.00004 0.00004 -0.00014 -0.00013 0.00016 0.00004 0.00003 0.00250 0.00266 0.00261 0.00363 0.00379 0.00375 0.00028 0.00027 -0.00089 -0.00090 -0.00024 -0.00023 -0.00010 -0.00009 -0.00043 -0.00062 -0.00057 -0.00076 0.00017 0.00036 0.00023 -0.00004 0.00014 0.00002 -0.00013 0.00006 -0.00007 -0.00009 -0.00021 -0.00018 -0.00003 -0.00016 -0.00012 0.00010 -0.00002 0.00001 0.00005 0.00002 0.00000 -0.00010 -0.00013 -0.00015 -0.00005 -0.00008 -0.00010 0.00020 0.00031 0.00029 0.00033 0.00044 0.00042 0.00040 0.00051 0.00049 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00006 -0.00002 -0.00002 0.00000 -0.00015 -0.00017 -0.00020 -0.00025 -0.00027 -0.00030 -0.00015 -0.00017 -0.00020 -0.00016 -0.00026 0.00002 -0.00008 0.00022 0.00015 0.00003 -0.00004 -0.00010 -0.00037 0.00000 -0.00027 -0.00001 -0.00008 0.00007 -0.00001 0.00012 0.00007 0.00041 0.00036 0.00198 0.00197 0.00224 0.00171 0.00169 0.00196 -0.00007 -0.00002 0.00000 0.00006 2.67603 2.68101 2.69867 2.39720 2.80183 2.62372 1.92953 2.67500 2.67556 1.93160 2.93634 2.92632 2.08838 2.92290 2.08832 2.09621 2.92958 2.09317 2.09189 2.92615 2.09735 2.09106 2.92573 2.09123 2.10184 2.09711 2.09200 2.68343 2.68957 2.66314 2.07170 2.66499 2.06213 2.67333 2.83484 2.66591 2.06914 2.06662 2.11342 2.05557 2.11230 2.22781 2.04594 2.00933 1.95031 1.91509 1.84923 1.93431 1.89361 1.91926 1.95919 1.90145 1.88347 1.94032 1.90915 1.86713 1.96596 1.87897 1.91730 1.89449 1.93621 1.86719 1.94444 1.91072 1.91671 1.91011 1.92307 1.85672 1.94263 1.91202 1.92867 1.92741 1.90463 1.84617 1.94283 1.90418 1.92638 1.90174 1.92315 1.86360 2.14216 2.16123 1.97975 2.04587 2.15562 2.08170 2.09715 2.10084 2.08515 2.08570 2.07658 2.12088 2.11208 2.08333 2.08700 2.12315 2.07528 2.08475 2.06658 2.10308 2.11346 1.85994 1.83892 1.97136 1.83917 1.97300 1.97011 1.46281 -2.66760 -0.59641 -1.61324 0.53953 2.61072 0.00762 3.14020 3.08153 -0.06907 -0.01768 3.13304 3.10701 -0.02547 -3.13704 0.00610 0.02117 -3.11888 1.20937 -0.94743 -2.96876 -0.93248 -3.08928 1.17258 -3.04134 1.08504 -0.93629 -1.23380 2.96139 0.93409 0.92835 -1.15964 3.09625 3.02196 0.93397 -1.09333 0.95816 -1.15698 3.09374 3.09306 0.97793 -1.05454 -1.13199 3.03606 1.00359 -0.94734 -3.08396 1.17187 1.13165 -1.00498 -3.03233 -3.10477 1.04179 -0.98556 -0.96382 1.13550 -3.10514 1.15167 -3.03220 -0.98965 -3.09573 -0.99641 1.04613 0.95497 -1.14578 3.09815 3.08270 0.98195 -1.05730 -1.17819 3.00424 0.96499 -3.13564 -0.00524 0.00448 3.13488 3.13574 0.00118 -0.00428 -3.13883 -0.00337 -3.10261 -3.13387 0.05007 0.00300 -3.13609 3.13738 -0.00172 0.00198 3.13175 3.10114 -0.05228 -2.55390 -0.44019 1.64531 0.62943 2.74314 -1.45455 -0.00182 -3.13151 3.13726 0.00757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.008287 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340865e-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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 7 13 32 13 14 33 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 15 16 17 34 18 35 19 20 19 37 36 1.416 1.4187 1.4282 1.2685 1.4827 1.3884 1.0211 1.4155 1.4159 1.0222 1.5538 1.5486 1.1052 1.5467 1.1051 1.1093 1.5503 1.1077 1.107 1.5485 1.1098 1.1066 1.5482 1.1066 1.1123 1.1097 1.107 1.42 1.4233 1.4093 1.0963 1.4102 1.0912 1.4146 1.5001 1.4108 1.0949 1.0936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 13 13 14 5 5 5 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 4 4 5 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 32 32 14 33 33 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 5 6 6 15 16 16 17 34 34 18 35 35 19 20 20 19 37 37 18 36 36 2 3 17 3 17 17 121.0889 117.7736 121.0323 127.6412 117.228 115.1243 111.7498 109.7162 105.967 110.8233 108.4921 109.9655 112.2596 108.9456 107.9082 111.1767 109.384 106.9756 112.6387 107.6541 109.8634 108.5436 110.936 106.9805 111.407 109.4738 109.8174 109.4417 110.1875 106.3829 111.3042 109.5531 110.508 110.4361 109.1213 105.7739 111.3124 109.1013 110.3771 108.9637 110.1887 106.774 122.7352 123.831 113.4316 117.2226 123.5048 119.2725 120.1582 120.3707 119.4681 119.502 118.9762 121.5205 121.0107 119.3507 119.5939 121.6466 118.9051 119.4482 118.4094 120.4923 121.0948 106.5643 105.3702 112.9581 105.3671 113.0423 112.8773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 32 32 32 7 7 32 32 14 14 33 33 13 13 33 33 5 5 5 9 9 9 21 21 21 5 5 5 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 6 6 16 16 6 6 15 15 14 14 34 34 14 14 35 35 15 15 20 20 15 15 15 19 19 19 16 16 37 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 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 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 8 9 21 8 9 21 4 6 4 6 4 5 4 5 15 16 15 16 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 17 34 17 34 18 35 18 35 19 20 19 20 19 37 19 37 18 36 18 36 1 2 3 1 2 3 17 36 17 83.6696 -152.9947 -34.3216 -92.64 30.6957 149.3688 0.4205 179.905 176.6096 -3.9058 -0.9991 179.5229 178.0239 -1.4541 -179.714 0.3854 1.2455 -178.6551 69.282 -54.3044 -170.1107 -53.4246 -177.011 67.1827 -174.2487 62.165 -53.6414 -70.6864 169.6876 53.5298 53.1925 -66.4336 177.4086 173.14 53.514 -62.6438 54.8957 -66.291 177.2583 177.2253 56.0386 -60.4122 -64.8552 173.958 57.5073 -54.2897 -176.7157 67.1266 64.8196 -57.6063 -173.7641 -177.9127 59.6613 -56.4964 -55.2221 65.0598 -177.9117 65.9834 -173.7347 -56.7062 -177.3711 -57.0892 59.9393 54.7247 -65.6383 177.5226 176.64 56.2769 -60.5621 -67.4968 172.1401 55.3011 -179.6496 -0.2851 0.2553 179.6199 179.652 0.0591 -0.2467 -179.8395 -0.1873 -177.7453 -179.5575 2.8844 0.1724 -179.6803 179.7546 -0.0981 0.1067 179.4323 177.6588 -3.0156 -146.4412 -25.3339 94.1409 35.9657 157.073 -83.4522 -0.1002 -179.4215 179.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109840 0.000000 2.109776 2.115425 0.000000 7.666142 7.146041 7.176194 0.000000 8.459732 7.460151 7.489304 2.307642 0.000000 6.089031 5.235280 5.222646 2.331326 2.377709 0.000000 9.829540 8.917155 8.911115 2.805057 1.496656 3.757339 0.000000 10.349500 9.628405 9.292129 3.467272 2.511815 4.430960 1.542327 0.000000 10.858779 9.714266 9.873528 4.175986 2.466393 4.817578 1.541078 2.553397 0.000000 10.774271 9.935965 9.454814 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13094 0.86128 1.02811 0.89199 1.14744 1.39138 1.41117 0.31219 0.47094 0.49525 1.13095 0.86130 1.02702 0.89885 1.41296 1.31112 1.22434 0.49750 0.42137 0.35931 1.13095 0.86130 1.02699 0.89884 1.41837 1.27161 1.25846 0.49903 0.39417 0.38538 1.13240 0.85929 0.96692 0.83865 1.30226 1.05163 1.07382 0.43312 0.20400 0.39682 1.15919 0.83111 0.82146 0.74402 0.94074 0.96247 1.19616 0.14704 0.12617 0.50609 1.15911 0.83118 0.81622 0.75885 0.95363 0.97124 1.19622 0.15891 0.17879 0.49738 1.17439 0.81413 0.72903 0.60145 0.76672 0.91148 0.89632 0.00681 0.12106 0.03950 1.17428 0.81420 0.72342 0.62624 0.91827 0.88350 0.86681 0.20373 0.11693 0.08810 1.17427 0.81420 0.72189 0.63926 0.90096 0.87247 0.89621 0.14990 0.09111 0.16798 1.17427 0.81427 0.72280 0.61436 0.88983 0.87551 0.90106 0.16057 0.10097 0.16352 1.17428 0.81426 0.72325 0.61318 0.90415 0.88069 0.88090 0.20875 0.12950 0.09261 1.17428 0.81428 0.72319 0.61495 0.88837 0.91267 0.86381 0.15128 0.17371 0.06407 1.17444 0.81436 0.79286 0.12393 0.85711 0.86873 0.78719 0.09493 0.05436 0.15229 1.17439 0.81405 0.76790 0.28820 0.83022 0.94394 0.80015 -0.10293 -0.21893 0.19333 1.17426 0.81400 0.74263 0.58165 0.91246 0.93657 0.80536 0.12489 0.23240 0.24988 1.17433 0.81405 0.75321 0.55375 0.96306 0.91540 0.75904 0.07162 0.10572 0.22192 1.17426 0.81405 0.75556 0.38025 0.89161 0.91752 0.83418 -0.12757 -0.17052 0.21962 1.17438 0.81407 0.75547 0.52795 0.92288 0.94785 0.74991 -0.06585 0.13697 0.23933 1.17433 0.81407 0.74923 0.56167 0.95520 0.90953 0.77273 0.18373 0.06847 0.23787 1.17465 0.81375 0.82466 0.25568 0.84139 0.81790 0.71788 0.11021 0.11788 0.08627 0.50481 0.24050 0.51298 0.25417 0.51280 0.28438 0.51272 0.28399 0.51233 0.26747 0.51619 0.29353 0.51457 0.27225 0.51450 0.27017 0.51755 0.29868 0.51388 0.28556 0.51590 0.27913 0.50124 0.22098 0.49815 0.20713 0.51626 0.23218 0.49996 0.18193 0.51431 0.22164 0.51665 0.24651 -5.4447 -1.3346 -0.2049 5.6097 -121.8901 -115.3009 -121.0060 15.5524 0.2307 -2.0580 -2.4911 4.0981 -1.6070 15.5524 0.2307 -2.0580 -113.8725 10.0699 0.0353 28.9298 55.1714 1.2076 10.4368 1.6604 -1.2208 -1.9022 -10869.7999 -1151.3582 -516.8220 116.0370 5.6884 -46.3545 -17.7282 33.0169 -6.9491 -1967.4499 -1886.0375 -299.7899 -17.3780 4.3106 -43.0668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272268 0.000000 2.262017 2.264162 0.000000 7.726926 7.149271 7.450270 0.000000 8.363571 7.152617 7.842887 2.332740 0.000000 6.043605 5.013772 5.607183 2.369046 2.344017 0.000000 9.767085 8.626964 9.265387 2.847217 1.482679 3.738825 0.000000 10.465712 9.370392 9.692702 3.419266 2.513987 4.497722 1.553834 0.000000 10.678673 9.327739 10.223832 4.272435 2.479020 4.768298 1.548557 2.554051 0.000000 10.829036 9.497600 9.802555 4.572315 3.127656 5.012250 2.574384 1.546700 2.985318 0.000000 11.045920 9.466238 10.338791 5.250122 3.110133 5.267377 2.578656 2.990623 1.550262 2.556815 0.000000 11.672085 10.156815 10.731667 5.574812 3.718072 5.834065 3.009057 2.557008 2.558183 1.548454 1.548211 0.000000 7.340863 6.422054 6.933674 1.268544 1.388401 1.415529 2.500387 3.289513 3.746568 4.110032 4.494491 4.976422 0.000000 4.834161 4.209712 4.555430 2.987288 3.709200 1.415851 5.022630 5.682808 6.134713 6.257167 6.681160 7.192230 2.540929 0.000000 3.661053 2.802830 3.318870 4.387158 4.738696 2.420803 6.158468 6.832536 7.113574 7.193946 7.472412 8.041856 3.776990 1.419962 0.000000 5.065319 5.057372 5.026624 2.895545 4.430623 2.501023 5.502692 6.047372 6.784686 6.859341 7.527849 7.931794 3.066714 1.423280 2.453246 0.000000 2.431498 2.434954 2.440423 5.372541 6.064047 3.720595 7.440523 8.063914 8.460254 8.479885 8.868618 9.401132 4.984333 2.452202 1.409339 2.824030 0.000000 4.242398 4.840058 4.474218 4.253134 5.826855 3.768849 6.911724 7.416062 8.187292 8.199575 8.913678 9.307023 4.472901 2.447713 2.812088 1.410221 2.426994 0.000000 2.860912 3.709452 3.234089 5.338041 6.541342 4.265892 7.784289 8.336957 8.952562 8.943657 9.530935 9.987169 5.285235 2.851564 2.457976 2.463047 1.414615 1.410750 0.000000 1.415969 1.418732 1.428189 6.796301 7.230999 4.930853 8.665024 9.294224 9.570311 9.551988 9.831758 10.396496 6.283069 3.820097 2.511754 4.323439 1.500068 3.803321 2.519376 0.000000 9.824315 8.893828 9.525747 2.496218 2.078755 3.953775 1.105162 2.173731 2.188183 3.512033 3.527202 3.983928 2.593070 5.074929 6.328595 5.309905 7.515238 6.687684 7.688752 8.830479 0.000000 9.962702 9.047181 9.148364 2.898056 2.714931 4.199167 2.179585 1.105081 3.503709 2.201906 3.993686 3.523239 3.016156 5.197498 6.405387 5.384931 7.533923 6.695641 7.677731 8.815574 2.507947 0.000000 11.449493 10.417850 10.740345 4.093846 3.442309 5.481221 2.169085 1.109284 2.829189 2.182128 3.397962 2.835821 4.184000 6.630585 7.839328 6.867039 9.042713 8.222031 9.230005 10.315141 2.437835 1.779754 0.000000 11.652493 10.378240 11.237774 4.853447 3.412869 5.712326 2.159929 2.817051 1.107652 3.381598 2.173109 2.823249 4.563638 7.035314 8.093944 7.547651 9.410665 8.949090 9.809957 10.573530 2.450524 3.816452 2.639487 0.000000 10.358486 8.990752 10.100802 4.438287 2.680413 4.699174 2.188228 3.514262 1.106979 3.994692 2.203436 3.524450 3.835487 6.026799 6.925112 6.732001 8.258460 8.097583 8.795392 9.322748 2.543311 4.342038 3.833019 1.780022 0.000000 9.971132 8.568150 8.839044 4.410776 2.855380 4.370106 2.868665 2.183703 3.406046 1.109839 2.846062 2.184827 3.737076 5.581477 6.380709 6.321589 7.667262 7.617046 8.231085 8.654519 3.874178 2.513049 3.096457 4.072114 4.241064 0.000000 11.504006 10.235521 10.343087 5.257218 4.121504 5.834560 3.527696 2.185686 3.988745 1.106553 3.516660 2.191977 4.944020 6.980266 7.918615 7.481537 9.142498 8.769430 9.541128 10.211310 4.337969 2.544311 2.500501 4.205284 5.040332 1.774537 0.000000 11.851503 10.188753 11.201082 6.239234 4.096230 6.205148 3.527034 3.989603 2.185475 3.518522 1.106637 2.195005 5.481850 7.619953 8.347529 8.504649 9.751656 9.884049 10.464894 10.656352 4.350647 5.036580 4.215380 2.486554 2.536126 3.858641 4.360486 0.000000 10.236169 8.546070 9.474454 5.170689 2.863014 4.698848 2.898584 3.432797 2.201949 2.855210 1.112252 2.182250 4.203441 6.099392 6.728652 7.101255 8.136354 8.442497 8.919180 8.994871 3.914853 4.260946 4.105164 3.101170 2.533693 2.695568 3.859651 1.769448 0.000000 12.606511 11.160195 11.724065 6.078880 4.435795 6.665871 3.410235 2.833900 2.836931 2.180337 2.178334 1.109737 5.660007 8.013258 8.955485 8.636709 10.300638 10.026716 10.802254 11.358686 4.190949 3.847871 2.661486 2.650431 3.847274 3.095114 2.500960 2.497296 3.091646 0.000000 12.042510 10.402778 10.954808 6.447989 4.499927 6.426096 4.017641 3.518459 3.518774 2.194766 2.192143 1.107038 5.742960 7.764991 8.476502 8.606805 9.836535 9.946794 10.521478 10.719270 5.039685 4.369609 3.845361 3.832970 4.368859 2.507026 2.537455 2.542190 2.491182 1.779366 0.000000 8.290013 6.837586 7.669383 3.245312 1.021070 2.514720 2.156810 3.072725 2.613658 3.210462 2.785666 3.554315 2.105208 3.927415 4.694937 4.906808 6.087038 6.248128 6.769435 7.094822 2.952283 3.414458 4.041270 3.687639 2.708207 2.723910 4.252919 3.707720 2.203409 4.435233 4.143986 0.000000 6.095770 4.707898 5.544211 3.249028 2.462658 1.022164 3.945176 4.752447 4.706031 4.994107 4.961098 5.632510 2.091065 2.068429 2.522162 3.377404 3.928311 4.516034 4.758539 4.898962 4.368831 4.632305 5.785852 5.744913 4.571414 4.238473 5.872997 5.826152 4.218462 6.558209 6.095182 2.198872 0.000000 3.970808 2.446058 3.422317 4.911048 4.734375 2.640560 6.211123 6.926258 6.978733 7.089690 7.151906 7.789465 4.054261 2.189120 1.096292 3.451725 2.169845 3.908266 3.444431 2.707616 6.535468 6.638122 7.976376 8.022898 6.750144 6.203287 7.857844 7.955662 6.294872 8.767491 8.115503 4.455241 2.291442 0.000000 6.130500 6.115667 6.084167 2.165438 4.142420 2.742809 4.972678 5.452324 6.344634 6.447819 7.227907 7.560069 2.762500 2.172869 3.437010 1.091241 3.915194 2.188288 3.456211 5.414549 4.628323 4.738767 6.158548 6.988825 6.368815 6.068459 7.031513 8.219968 6.957506 8.154162 8.329413 4.816240 3.745374 4.348333 0.000000 2.577141 4.064030 3.291428 6.350709 7.631586 5.359223 8.859191 9.388112 10.037892 10.001087 10.624216 11.068413 6.363346 3.945125 3.448174 3.455481 2.183371 2.186268 1.093606 2.735037 8.731057 8.693031 10.265010 10.884389 9.868053 9.281993 10.566709 11.556330 10.005234 11.881511 11.592746 7.861034 5.830272 4.344293 4.364313 0.000000 4.910221 5.813540 5.277640 4.675332 6.529977 4.657986 7.469720 7.901180 8.809359 8.801107 9.634884 9.967470 5.144637 3.435041 3.907006 2.163406 3.421306 1.094938 2.169781 4.685561 7.122556 7.107536 8.612393 9.482696 8.752408 8.304973 9.307563 10.619406 9.251831 10.612281 10.661794 7.062097 5.486734 5.003191 2.510135 2.513927 0.000000 0.7899363 0.1109609 0.1037558 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9674 LenP2D= 30908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1026.31385475828 -1026.27205941750 0.041795340780 -1026.63001861150 -0.357959193997 -1026.59360489581 0.036413715695 -1026.71830921463 -0.124704318825 -1026.75341397250 -0.035104757871 -1026.75417445430 -0.000760481794 -1026.75430174584 -0.000127291547 -1026.75431107238 -0.000009326542 -1026.75447608199 -0.000165009606 -1026.75447617752 -0.000000095527 -1026.75447659552 -0.000000418001 -1026.75447673675 -0.000000141230 -1026.75447676116 -0.000000024409 -1026.75447676220 -0.000000001037 -1026.75447676245 -0.000000000256 -1026.75447676248 -0.000000000028 -1026.75447676248 -0.000000000004 -1026.75447676 18 1.022859875844e+03 -5.468413855537e+03 1.887980028711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14212170e+00 -5.25090768e-01 -8.06152840e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 9 9 9 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 0.054251208 0.045813821 -0.007521885 -0.009672376 -0.034112856 0.066405504 -0.019822473 -0.042651310 -0.058828008 -0.004448887 0.063135022 -0.001982756 0.000551253 0.012845421 -0.006242993 -0.001231789 0.007284094 0.001985082 0.007872823 0.008102980 0.010849109 0.001294339 0.008663760 -0.004880587 -0.002782820 0.005541405 0.008377706 -0.002665583 -0.000378222 -0.007466932 -0.005321574 -0.004292027 0.003830575 -0.004316725 -0.006715551 -0.003538454 0.001256174 -0.067932823 0.004715609 -0.015876044 -0.012389486 0.000251565 -0.001999818 0.000111035 0.000189286 -0.012620256 0.013401046 -0.000032515 0.009991446 -0.007672643 -0.000025282 0.006873963 0.005757713 -0.000733407 0.009729697 0.008836775 -0.001402938 -0.026221316 0.029389928 0.000180168 0.001955100 -0.013681355 -0.004639544 0.000785804 0.000201397 0.002031940 -0.001701796 -0.000794761 0.001052121 -0.001017820 -0.000666890 -0.002077501 0.001367609 0.001487087 -0.001284709 0.002108432 -0.002146031 0.000615889 0.000551029 0.000131834 -0.000143203 0.000734415 -0.000235776 0.000488808 0.002428755 -0.002312600 -0.001004337 -0.000232301 0.002006198 0.000678064 -0.000304982 -0.001139947 -0.000383613 0.002929113 -0.005418863 0.000764176 -0.001701347 -0.000027507 -0.000091088 -0.000762781 -0.004742529 0.000220202 0.003911972 -0.005638886 0.000004021 0.004027922 -0.001742422 -0.000222341 0.000079632 0.001982969 -0.000137730 0.067932823 0.016195994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1026.77895633238 -1026.77913681218 -0.000180479803 -1026.77913710113 -0.000000288951 -1026.77912276032 0.000014340807 -1026.77911912128 0.000003639042 -1026.77912369973 -0.000004578447 -1026.77912369017 0.000000009555 -1026.77912377166 -0.000000081487 -1026.77912377505 -0.000000003391 -1026.77912377526 -0.000000000208 -1026.77912377527 -0.000000000011 -1026.77912378 11 1.021895322110e+03 -5.440151358050e+03 1.874492918135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302248 -24.300442 -24.293618 -18.739192 -14.053277 -14.032589 -10.148677 -10.039618 -9.974442 -9.946189 -9.945173 -9.931567 -9.923191 -9.921837 -9.914607 -9.908122 -9.907381 -9.900654 -9.898332 -9.895344 -1.182831 -1.109796 -1.101219 -0.970158 -0.879099 -0.852925 -0.798385 -0.755269 -0.722782 -0.700704 -0.679494 -0.673824 -0.638002 -0.600967 -0.578111 -0.561331 -0.559165 -0.551402 -0.526044 -0.517267 -0.509471 -0.504346 -0.502599 -0.456734 -0.451504 -0.438186 -0.421438 -0.417684 -0.412540 -0.401789 -0.400358 -0.391651 -0.385282 -0.383969 -0.366455 -0.362423 -0.354685 -0.353414 -0.352003 -0.343784 -0.342281 -0.340251 -0.338536 -0.338054 -0.336216 -0.322596 -0.312749 -0.288607 -0.287543 -0.274734 -0.270678 -0.248110 -0.225796 -0.220424 -0.204107 -0.071180 -0.053480 0.000819 0.014624 0.034503 0.045240 0.056926 0.059678 0.083554 0.087730 0.094103 0.099132 0.104645 0.111846 0.113027 0.116912 0.126706 0.141718 0.142558 0.146584 0.160997 0.162431 0.171722 0.173970 0.176552 0.178943 0.185509 0.192880 0.199203 0.199994 0.203227 0.206798 0.217351 0.223326 0.224622 0.245121 0.246944 0.249628 0.263139 0.270589 0.271205 0.284005 0.291493 0.294841 0.299170 0.302209 0.309278 0.313597 0.322205 0.324947 0.331351 0.337727 0.343994 0.351364 0.365397 0.365996 0.375645 0.381963 0.384884 0.391972 0.394402 0.406330 0.408625 0.415858 0.425234 0.431133 0.444293 0.449633 0.455045 0.463852 0.474882 0.478021 0.493438 0.501863 0.515179 0.522031 0.558706 0.583978 0.600134 0.610401 0.615010 0.620106 0.634175 0.664786 0.671865 0.682882 0.708172 0.712269 0.752491 0.761598 0.775466 0.777463 0.786437 0.792237 0.810704 0.842586 0.862398 0.872862 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13103 0.86124 1.03044 0.91269 1.17583 1.37678 1.35713 0.36249 0.48298 0.47496 1.13102 0.86125 1.02966 0.91308 1.39736 1.19140 1.32214 0.49564 0.37505 0.45707 1.13104 0.86124 1.03114 0.91319 1.39136 1.37395 1.13911 0.48989 0.48260 0.35446 1.13250 0.85922 0.96960 0.86068 1.30038 1.01305 1.07569 0.44522 0.22795 0.40993 1.15912 0.83118 0.81769 0.72776 0.95385 0.96716 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0.204562 0.285156 0.293732 0.249967 0.318043 0.261456 0.234940 0.00000 -2.16455191e+00 -6.17585245e-01 2.50365273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5017 -1.5697 0.6364 5.7566 -122.1050 -117.6244 -120.5199 17.2245 -2.2337 -2.7987 -2.0219 2.4587 -0.4368 17.2245 -2.2337 -2.7987 -113.1944 7.4762 5.4882 30.9512 55.3215 4.0010 8.4914 0.4088 -1.5829 -4.8980 -10792.3192 -1239.8412 -529.1158 161.6771 -51.0079 -5.7641 10.8864 26.1883 22.1279 -1981.3076 -1889.0154 -308.1108 -23.3736 -12.7929 -33.0595 0 -1026.7791238 8.765E-9 2.369E-5 -1.503255,1.828008,-0.324753,12.805993,-1.6607235,-2.0807826 C01 [X(C14H17F3N2O1)] -2.1645519 -0.6175852 0.2503653 @ 0.000065258 0.000039595 0.000019198 -0.000006708 -0.000001664 0.000016732 -0.000009359 0.000043423 0.000082358 -0.000005000 0.000028745 0.000003955 0.000004223 0.000016203 -0.000000836 0.000041612 -0.000003268 0.000026287 -0.000004913 -0.000006576 0.000019527 -0.000015097 0.000014417 0.000020338 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-0.000003987 -0.000010703 0.000004340 0.000008186 -0.000007840 -0.000000317 0.000003323 -0.000003255 269.15780959999984 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000294966 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.15780959999984 0 1 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4765.inp" -scrdir="/scratch/" chk=000294966-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 000294966 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000057 0.097446 0.028014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.285563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.9839931842 234 548 234 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272268 0.000000 2.262017 2.264162 0.000000 7.726926 7.149272 7.450270 0.000000 8.363571 7.152617 7.842887 2.332740 0.000000 6.043604 5.013772 5.607183 2.369047 2.344017 0.000000 9.767085 8.626965 9.265387 2.847217 1.482680 3.738826 0.000000 10.465712 9.370393 9.692702 3.419266 2.513988 4.497723 1.553835 0.000000 10.678673 9.327740 10.223832 4.272435 2.479021 4.768298 1.548556 2.554051 0.000000 10.829036 9.497600 9.802554 4.572314 3.127656 5.012250 2.574384 1.546699 2.985318 0.000000 11.045919 9.466238 10.338791 5.250122 3.110133 5.267377 2.578656 2.990623 1.550262 2.556815 0.000000 11.672085 10.156815 10.731667 5.574811 3.718072 5.834065 3.009056 2.557007 2.558182 1.548454 1.548211 0.000000 7.340863 6.422055 6.933674 1.268544 1.388401 1.415529 2.500388 3.289514 3.746568 4.110032 4.494491 4.976421 0.000000 4.834160 4.209712 4.555430 2.987288 3.709200 1.415851 5.022630 5.682809 6.134713 6.257167 6.681160 7.192230 2.540929 0.000000 3.661052 2.802830 3.318870 4.387158 4.738695 2.420803 6.158468 6.832536 7.113574 7.193946 7.472412 8.041856 3.776990 1.419962 0.000000 5.065319 5.057372 5.026624 2.895545 4.430623 2.501023 5.502692 6.047372 6.784686 6.859340 7.527848 7.931793 3.066713 1.423280 2.453246 0.000000 2.431497 2.434954 2.440423 5.372542 6.064047 3.720595 7.440523 8.063915 8.460254 8.479884 8.868617 9.401132 4.984333 2.452202 1.409339 2.824031 0.000000 4.242397 4.840058 4.474218 4.253134 5.826855 3.768848 6.911724 7.416062 8.187291 8.199575 8.913677 9.307023 4.472901 2.447712 2.812088 1.410221 2.426995 0.000000 2.860912 3.709452 3.234089 5.338041 6.541342 4.265891 7.784290 8.336958 8.952561 8.943657 9.530935 9.987169 5.285235 2.851563 2.457976 2.463048 1.414615 1.410750 0.000000 1.415969 1.418732 1.428189 6.796302 7.230998 4.930852 8.665024 9.294225 9.570310 9.551988 9.831758 10.396496 6.283068 3.820097 2.511754 4.323439 1.500068 3.803322 2.519376 0.000000 9.824314 8.893828 9.525747 2.496218 2.078756 3.953776 1.105162 2.173731 2.188183 3.512032 3.527202 3.983927 2.593071 5.074930 6.328596 5.309905 7.515238 6.687684 7.688752 8.830479 0.000000 9.962702 9.047181 9.148364 2.898055 2.714931 4.199168 2.179586 1.105081 3.503709 2.201905 3.993687 3.523239 3.016156 5.197498 6.405387 5.384930 7.533923 6.695641 7.677731 8.815575 2.507947 0.000000 11.449493 10.417850 10.740345 4.093845 3.442310 5.481221 2.169085 1.109283 2.829189 2.182128 3.397962 2.835820 4.184000 6.630585 7.839328 6.867038 9.042713 8.222031 9.230004 10.315141 2.437835 1.779753 0.000000 11.652493 10.378241 11.237774 4.853447 3.412869 5.712326 2.159929 2.817052 1.107653 3.381599 2.173110 2.823248 4.563639 7.035315 8.093945 7.547651 9.410666 8.949090 9.809958 10.573530 2.450524 3.816453 2.639488 0.000000 10.358486 8.990753 10.100802 4.438287 2.680413 4.699174 2.188227 3.514262 1.106979 3.994691 2.203436 3.524449 3.835488 6.026799 6.925112 6.732000 8.258460 8.097582 8.795392 9.322748 2.543311 4.342038 3.833018 1.780022 0.000000 9.971132 8.568150 8.839044 4.410776 2.855380 4.370106 2.868665 2.183703 3.406045 1.109838 2.846062 2.184827 3.737076 5.581477 6.380709 6.321588 7.667262 7.617045 8.231085 8.654520 3.874178 2.513049 3.096457 4.072115 4.241063 0.000000 11.504006 10.235522 10.343087 5.257218 4.121505 5.834561 3.527697 2.185685 3.988745 1.106553 3.516660 2.191977 4.944020 6.980266 7.918615 7.481536 9.142498 8.769430 9.541128 10.211311 4.337969 2.544312 2.500500 4.205285 5.040331 1.774537 0.000000 11.851503 10.188753 11.201082 6.239234 4.096231 6.205149 3.527034 3.989604 2.185475 3.518523 1.106638 2.195006 5.481851 7.619953 8.347530 8.504649 9.751656 9.884048 10.464894 10.656352 4.350647 5.036581 4.215380 2.486555 2.536126 3.858642 4.360486 0.000000 10.236170 8.546071 9.474454 5.170689 2.863014 4.698849 2.898584 3.432797 2.201949 2.855211 1.112251 2.182249 4.203442 6.099393 6.728652 7.101255 8.136354 8.442497 8.919180 8.994871 3.914853 4.260946 4.105164 3.101170 2.533692 2.695569 3.859651 1.769448 0.000000 12.606511 11.160196 11.724064 6.078880 4.435795 6.665871 3.410235 2.833900 2.836931 2.180337 2.178334 1.109737 5.660007 8.013258 8.955485 8.636708 10.300638 10.026715 10.802254 11.358686 4.190949 3.847872 2.661486 2.650432 3.847273 3.095114 2.500959 2.497296 3.091646 0.000000 12.042511 10.402778 10.954808 6.447990 4.499927 6.426097 4.017641 3.518459 3.518774 2.194767 2.192143 1.107039 5.742960 7.764992 8.476502 8.606805 9.836535 9.946794 10.521478 10.719271 5.039685 4.369610 3.845362 3.832971 4.368859 2.507027 2.537455 2.542191 2.491182 1.779366 0.000000 8.290013 6.837587 7.669383 3.245312 1.021069 2.514720 2.156810 3.072726 2.613657 3.210462 2.785665 3.554315 2.105208 3.927416 4.694937 4.906807 6.087038 6.248127 6.769435 7.094822 2.952283 3.414459 4.041270 3.687640 2.708207 2.723910 4.252920 3.707720 2.203409 4.435233 4.143986 0.000000 6.095771 4.707899 5.544211 3.249028 2.462657 1.022163 3.945176 4.752447 4.706030 4.994106 4.961098 5.632510 2.091064 2.068429 2.522163 3.377404 3.928312 4.516033 4.758539 4.898963 4.368831 4.632304 5.785851 5.744913 4.571413 4.238472 5.872997 5.826151 4.218462 6.558208 6.095182 2.198872 0.000000 3.970808 2.446058 3.422317 4.911048 4.734375 2.640560 6.211123 6.926258 6.978732 7.089689 7.151906 7.789464 4.054261 2.189121 1.096292 3.451726 2.169846 3.908266 3.444432 2.707617 6.535468 6.638121 7.976375 8.022898 6.750144 6.203286 7.857844 7.955661 6.294871 8.767491 8.115503 4.455241 2.291443 0.000000 6.130500 6.115668 6.084167 2.165438 4.142420 2.742809 4.972679 5.452325 6.344634 6.447818 7.227907 7.560068 2.762500 2.172869 3.437010 1.091241 3.915195 2.188288 3.456211 5.414550 4.628323 4.738767 6.158548 6.988825 6.368815 6.068458 7.031513 8.219969 6.957507 8.154162 8.329413 4.816240 3.745374 4.348333 0.000000 2.577140 4.064029 3.291428 6.350710 7.631585 5.359223 8.859191 9.388112 10.037892 10.001087 10.624216 11.068413 6.363346 3.945125 3.448174 3.455481 2.183371 2.186268 1.093606 2.735037 8.731057 8.693031 10.265009 10.884390 9.868053 9.281993 10.566709 11.556330 10.005234 11.881511 11.592746 7.861034 5.830272 4.344293 4.364313 0.000000 4.910220 5.813539 5.277639 4.675333 6.529977 4.657986 7.469721 7.901181 8.809359 8.801106 9.634884 9.967469 5.144637 3.435040 3.907006 2.163407 3.421306 1.094938 2.169780 4.685560 7.122556 7.107536 8.612393 9.482696 8.752408 8.304973 9.307564 10.619406 9.251831 10.612281 10.661794 7.062097 5.486734 5.003191 2.510135 2.513927 0.000000 C14H17F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:12,10,11,18,19,8,9,16,15,17,7,14,13,20,1,2,3,5,6,4/E:(2,3)(6,7)(15,16,17)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,20.1/rA:37FFFO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s4s5s6;s6;s14;s14;s15;s16;s17s18;s1s2s3s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7899363 0.1109609 0.1037558 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= 11935 NPrTT= 61197 LenC2= 9674 LenP2D= 30908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1026.33153729078 -1026.20709182369 0.124445467090 -1026.63061058357 -0.423518759877 -1026.63318096167 -0.002570378106 -1026.70315460374 -0.069973642069 -1026.77803028990 -0.074875686159 -1026.77869612028 -0.000665830384 -1026.77902402272 -0.000327902433 -1026.77907878938 -0.000054766658 -1026.77908575868 -0.000006969307 -1026.77908101268 0.000004746005 -1026.77908112748 -0.000000114807 -1026.77908128174 -0.000000154260 -1026.77908145514 -0.000000173392 -1026.77908147900 -0.000000023862 -1026.77908147996 -0.000000000957 -1026.77908148001 -0.000000000053 -1026.77908148003 -0.000000000021 -1026.77908148 18 1.021895596633e+03 -5.440151450616e+03 1.874492779319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501114. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.83D+02 1.35D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.78D+01 2.40D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.50D-01 5.47D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.27D-04 2.27D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.38D-08 1.76D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.19D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.10D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.463 -10.050 164.335 -6.653 5.424 109.411 380.830 -10.058 333.273 -17.647 15.956 171.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600.100S 2018-04-17T00:24:16.000+02:00 -24.30225 -24.30044 -24.29362 -18.73920 -14.05328 -14.03259 -10.14868 -10.03962 -9.97444 -9.94619 -9.94517 -9.93157 -9.92319 -9.92184 -9.91461 -9.90811 -9.90737 -9.90065 -9.89832 -9.89534 -1.18283 -1.10980 -1.10122 -0.97016 -0.87910 -0.85293 -0.79839 -0.75526 -0.72278 -0.70070 -0.67949 -0.67383 -0.63800 -0.60097 -0.57811 -0.56133 -0.55917 -0.55140 -0.52605 -0.51727 -0.50947 -0.50435 -0.50260 -0.45673 -0.45150 -0.43817 -0.42144 -0.41768 -0.41254 -0.40179 -0.40036 -0.39165 -0.38528 -0.38397 -0.36646 -0.36243 -0.35469 -0.35342 -0.35201 -0.34379 -0.34228 -0.34025 -0.33854 -0.33806 -0.33622 -0.32260 -0.31275 -0.28861 -0.28754 -0.27473 -0.27068 -0.24811 -0.22580 -0.22043 -0.20411 -0.07118 -0.05348 0.00082 0.01462 0.03450 0.04524 0.05692 0.05968 0.08356 0.08773 0.09410 0.09914 0.10465 0.11185 0.11303 0.11691 0.12671 0.14172 0.14256 0.14658 0.16100 0.16243 0.17172 0.17397 0.17655 0.17894 0.18550 0.19288 0.19920 0.19999 0.20323 0.20680 0.21735 0.22333 0.22462 0.24511 0.24694 0.24960 0.26314 0.27057 0.27118 0.28401 0.29148 0.29484 0.29917 0.30220 0.30925 0.31359 0.32220 0.32496 0.33136 0.33774 0.34399 0.35138 0.36540 0.36601 0.37565 0.38195 0.38489 0.39197 0.39441 0.40634 0.40862 0.41585 0.42523 0.43113 0.44429 0.44963 0.45504 0.46384 0.47487 0.47802 0.49344 0.50186 0.51518 0.52203 0.55870 0.58400 0.60014 0.61041 0.61501 0.62011 0.63418 0.66479 0.67188 0.68290 0.70817 0.71225 0.75250 0.76160 0.77545 0.77746 0.78643 0.79227 0.81070 0.84260 0.86240 0.87287 0.88906 0.90106 0.92569 0.93641 0.94585 0.94859 0.96329 0.97439 0.98603 0.99845 1.02218 1.02536 1.03873 1.04974 1.06218 1.08489 1.09163 1.09607 1.09927 1.10257 1.12935 1.14252 1.14672 1.16648 1.17165 1.18802 1.20422 1.21622 1.24713 1.28260 1.32307 1.34460 1.36444 1.41595 1.43822 1.45821 1.53041 1.72680 1.80269 1.84754 2.17445 22.22888 22.39117 22.40913 22.46058 22.54698 22.55106 22.58515 22.59547 22.63649 22.65001 22.65882 22.67206 22.68596 22.76303 31.46934 31.51958 41.55692 52.91351 52.93337 53.06124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F 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 -0.165549 -0.173670 -0.167967 -0.294192 -0.448979 -0.506378 -0.027558 -0.417991 -0.450657 -0.404713 -0.408905 -0.377895 0.283073 0.514480 -0.591276 -0.345437 0.347003 -0.196349 -0.375089 0.252128 0.257960 0.241651 0.196595 0.205001 0.217941 0.196222 0.208680 0.213538 0.173599 0.196855 0.204556 0.285162 0.293737 0.249980 0.318042 0.261456 0.234946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F O N N C C C C C C C C C C C C C C -0.165549 -0.173670 -0.167967 -0.294192 -0.163817 -0.212641 0.230402 0.020255 -0.027716 0.000189 -0.021767 0.023516 0.283073 0.514480 -0.341296 -0.027395 0.347003 0.038597 -0.113633 0.252128 0.00000 2.16301404e+00 -6.38140294e-01 -2.08731068e-01 2.49462997e+02 -1.00500529e+01 1.64334783e+02 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