Gaussian 09 GINC-KIMIK2019 CBGUSER 000252713 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17649.inp" -scrdir="/scratch/" chk=000252713.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 000252713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 3 9 9 4 5 6 7 11 8 10 22 23 24 9 14 12 25 15 26 16 27 13 18 15 19 17 28 29 17 30 31 20 32 21 33 21 34 35 1.4901 1.4048 1.1983 1.5251 1.5156 1.5191 1.414 1.3842 1.3764 1.4283 1.0953 1.0984 1.1012 1.4845 1.3859 1.4297 1.0887 1.3712 1.0949 1.4085 1.0876 1.4192 1.4321 1.4307 1.4317 1.4067 1.0907 1.0898 1.396 1.0911 1.0898 1.372 1.0885 1.372 1.0892 1.4265 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 22 22 23 4 4 9 5 5 12 1 1 2 5 5 15 4 4 16 8 8 13 12 12 15 7 7 17 10 10 13 11 11 17 14 14 16 12 12 20 13 13 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 9 4 5 6 5 6 6 7 11 11 8 10 10 22 23 24 23 24 24 9 14 14 12 25 25 2 7 7 15 26 26 16 27 27 13 18 18 15 19 19 17 28 28 13 29 29 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 111.5251 103.0668 107.4121 105.1549 113.2473 113.6396 113.2258 109.1685 130.2707 120.5593 120.3894 119.4397 120.1659 112.1152 111.48 110.4218 108.2295 107.7991 106.564 108.8122 121.6082 129.5793 120.4614 121.235 118.3036 118.8141 107.4168 133.7685 120.3865 118.4307 121.1821 118.0755 121.5094 120.4146 119.3092 121.5112 119.1796 119.0413 119.2023 121.7564 117.8357 120.9823 121.182 120.6341 120.6318 118.734 121.2406 119.0943 119.6651 120.6795 119.4015 119.919 120.3797 118.7295 120.8908 120.3954 118.6312 120.9734 120.4315 120.918 118.6504 120.4115 120.9138 118.6747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 11 11 3 3 7 7 3 3 10 10 3 3 8 8 4 4 14 14 4 4 9 9 5 5 25 25 5 5 26 26 4 4 27 27 8 8 18 18 8 8 13 13 12 12 19 19 12 12 15 15 7 7 28 28 11 11 30 30 12 12 32 32 13 13 33 33 18 18 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 4 5 6 2 7 7 11 7 11 7 11 8 10 8 10 8 10 22 23 24 22 23 24 22 23 24 9 14 9 14 16 27 16 27 12 25 12 25 15 26 15 26 1 2 1 2 17 28 17 28 13 18 13 18 13 29 13 29 17 30 17 30 15 19 15 19 20 32 20 32 10 29 10 29 21 33 21 33 16 31 16 31 14 31 14 31 21 34 21 34 20 35 20 35 19 35 19 35 1.0617 -118.7691 120.3586 179.2806 -0.9603 -0.7621 178.7706 114.9625 -65.5048 -114.0003 65.5325 178.8804 -1.9336 65.7639 -115.0502 -65.4787 113.7072 177.963 -60.5182 57.7387 -70.0594 51.4593 169.7162 60.9884 -177.4928 -59.236 0.2325 -179.9662 -179.3534 0.4479 -179.8706 0.3918 -0.3832 179.8792 179.6248 -0.4059 0.4448 -179.5859 -179.6128 0.0978 -0.425 179.2856 0.4375 -179.8548 -179.3429 0.3648 -0.2228 179.7999 179.5331 -0.4442 -0.1618 179.8423 179.8679 -0.1279 0.1149 -179.9541 -179.5877 0.3433 0.1192 -179.8159 179.8598 -0.0753 -0.1441 179.9446 179.8519 -0.0594 -179.9586 0.0461 0.0455 -179.9498 0.1652 -179.7671 -179.9258 0.1419 0.0332 -179.9627 -179.8756 0.1284 -0.0448 179.9309 179.9324 -0.0918 0.097 -179.8786 -179.9683 0.0561 -0.0043 179.9975 179.9909 -0.0072 0.0082 -179.9983 -179.996 -0.0025 -0.023 179.9834 179.9752 -0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10609 LenP2D= 34735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00401 0.00689 0.01334 0.01382 0.01580 0.01703 0.01709 0.01730 0.01762 0.01912 0.01932 0.01944 0.01997 0.02033 0.02068 0.02070 0.02075 0.02079 0.02096 0.02127 0.02137 0.02156 0.02172 0.02182 0.02227 0.02271 0.04486 0.04642 0.05638 0.05897 0.07772 0.10066 0.13898 0.15276 0.15488 0.15861 0.15928 0.15999 0.16000 0.16001 0.16002 0.16003 0.16010 0.16017 0.16055 0.16135 0.16462 0.20097 0.21990 0.22009 0.22264 0.22620 0.22704 0.23661 0.24069 0.24492 0.24770 0.25051 0.25826 0.26963 0.29015 0.29121 0.30420 0.32923 0.33476 0.33717 0.33882 0.34320 0.34690 0.34744 0.34836 0.34841 0.34903 0.34932 0.34955 0.34987 0.35087 0.35258 0.35615 0.36746 0.38638 0.38751 0.39146 0.39816 0.41127 0.41429 0.41608 0.42024 0.42756 0.44941 0.45517 0.46867 0.47966 0.48236 0.48661 0.49702 0.50317 1.00452 RFO step: Lambda=-1.54952083D-08. 1 2 0.00104133 0.00000041 0.00000022 0.00000007 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 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 2.88038 2.69749 2.34999 2.89537 2.89647 2.90752 2.66360 2.65785 2.64009 2.71757 2.08707 2.08324 2.08345 2.81033 2.66374 2.71142 2.07005 2.62971 2.06917 2.67655 2.06974 2.73544 2.70971 2.71177 2.70818 2.66918 2.06888 2.07189 2.68471 2.07057 2.06956 2.64049 2.07270 2.64062 2.07218 2.70520 2.07005 2.07020 1.93115 1.79028 1.87723 1.85197 1.96395 1.95039 2.01075 1.91640 2.26254 2.10418 2.13676 2.06730 2.07891 1.93819 1.91211 1.92678 1.88727 1.90617 1.89231 1.91292 2.12821 2.24206 2.11810 2.10638 2.05870 2.13367 1.87281 2.27671 2.10935 2.08133 2.09236 2.06060 2.11731 2.10520 2.07990 2.12770 2.07558 2.06826 2.07980 2.13512 2.05567 2.09916 2.12835 2.11183 2.09650 2.07486 2.11530 2.08550 2.08238 2.10239 2.09478 2.08601 2.10732 2.07715 2.09871 2.10618 2.07562 2.10138 2.09929 2.09760 2.08629 2.09820 2.09813 2.08685 -0.04673 -2.12078 2.00161 -3.10845 0.03583 0.04096 -3.11347 2.05307 -1.10135 -1.93601 1.19275 -2.24373 0.92017 2.08054 -1.03875 -0.18294 2.98095 -3.07603 -0.99246 1.09026 -1.13780 0.94577 3.02849 1.13227 -3.06734 -0.98462 -0.02182 3.12227 3.13124 -0.00785 -3.12076 0.03388 0.00682 -3.12173 -3.11654 0.03072 0.00261 -3.13332 3.12116 -0.03825 0.00111 3.12489 -0.00854 3.13604 3.13034 -0.00826 0.00311 -3.14074 -3.13547 0.00386 -0.00217 3.14088 3.13391 -0.00622 -0.00528 3.13296 -3.12894 0.00930 -0.00146 -3.13889 3.12718 -0.01025 -0.00190 -3.14058 3.13828 -0.00040 3.14088 0.00167 0.00074 -3.13847 0.00560 -3.13268 -3.13899 0.00591 -0.00056 3.13951 -3.13913 0.00094 0.00231 3.14046 -3.13699 0.00116 -0.00314 -3.14130 3.13429 -0.00387 -0.00011 -3.14026 3.13906 -0.00108 0.00120 3.14093 -3.13885 0.00087 -0.00087 -3.14061 3.13929 -0.00045 0.00005 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 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-0.00001 0.00001 -0.00004 -0.00003 -0.00009 0.00009 -0.00007 0.00011 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00011 0.00010 -0.00007 -0.00008 0.00006 0.00001 0.00003 -0.00003 0.00006 0.00002 0.00004 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 0.00004 0.00007 0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00007 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00002 0.00031 -0.00013 0.00000 -0.00001 -0.00014 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00008 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00003 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00006 -0.00010 -0.00007 0.00009 -0.00001 0.00012 0.00004 -0.00007 0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00003 -0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00006 -0.00008 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 -0.00004 -0.00007 -0.00011 0.00002 0.00003 0.00004 0.00003 -0.00008 -0.00009 0.00015 0.00014 0.00125 0.00117 0.00134 0.00126 0.00116 0.00109 0.00010 0.00009 0.00005 -0.00002 -0.00003 -0.00007 0.00020 0.00019 0.00015 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00005 -0.00006 -0.00013 -0.00008 -0.00006 -0.00001 0.00006 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00005 0.00005 0.00009 0.00008 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 0.00005 0.00003 0.00007 0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 2.88070 2.69736 2.34999 2.89535 2.89633 2.90748 2.66361 2.65784 2.64009 2.71759 2.08709 2.08325 2.08347 2.81041 2.66371 2.71143 2.07005 2.62970 2.06919 2.67659 2.06974 2.73541 2.70974 2.71179 2.70821 2.66922 2.06888 2.07189 2.68467 2.07057 2.06956 2.64046 2.07270 2.64060 2.07218 2.70524 2.07005 2.07020 1.93114 1.79022 1.87713 1.85191 1.96404 1.95038 2.01087 1.91644 2.26247 2.10421 2.13681 2.06726 2.07891 1.93822 1.91209 1.92682 1.88726 1.90618 1.89227 1.91291 2.12818 2.24209 2.11809 2.10636 2.05873 2.13372 1.87284 2.27662 2.10936 2.08131 2.09238 2.06060 2.11729 2.10522 2.07991 2.12769 2.07559 2.06828 2.07981 2.13510 2.05569 2.09923 2.12827 2.11181 2.09652 2.07484 2.11528 2.08549 2.08241 2.10240 2.09474 2.08605 2.10731 2.07712 2.09876 2.10616 2.07560 2.10142 2.09929 2.09764 2.08625 2.09821 2.09818 2.08679 -0.04677 -2.12085 2.00150 -3.10842 0.03586 0.04099 -3.11344 2.05299 -1.10145 -1.93586 1.19290 -2.24248 0.92134 2.08188 -1.03749 -0.18178 2.98204 -3.07594 -0.99238 1.09031 -1.13782 0.94574 3.02842 1.13248 -3.06714 -0.98446 -0.02185 3.12227 3.13123 -0.00784 -3.12079 0.03384 0.00677 -3.12179 -3.11667 0.03063 0.00255 -3.13333 3.12122 -0.03818 0.00111 3.12489 -0.00854 3.13604 3.13031 -0.00829 0.00313 -3.14071 -3.13542 0.00392 -0.00208 3.14096 3.13395 -0.00619 -0.00523 3.13301 -3.12891 0.00934 -0.00141 -3.13886 3.12725 -0.01021 -0.00194 -3.14062 3.13824 -0.00043 3.14091 0.00170 0.00076 -3.13845 0.00558 -3.13270 -3.13902 0.00587 -0.00053 3.13953 -3.13909 0.00097 0.00230 3.14044 -3.13700 0.00114 -0.00316 -3.14132 3.13430 -0.00386 -0.00013 -3.14022 3.13905 -0.00104 0.00118 3.14090 -3.13887 0.00086 -0.00085 -3.14059 3.13925 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.004395 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.163613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 3 9 9 4 5 6 7 11 8 10 22 23 24 9 14 12 25 15 26 16 27 13 18 15 19 17 28 29 17 30 31 20 32 21 33 21 34 35 1.5242 1.4275 1.2436 1.5322 1.5327 1.5386 1.4095 1.4065 1.3971 1.4381 1.1044 1.1024 1.1025 1.4872 1.4096 1.4348 1.0954 1.3916 1.095 1.4164 1.0953 1.4475 1.4339 1.435 1.4331 1.4125 1.0948 1.0964 1.4207 1.0957 1.0952 1.3973 1.0968 1.3974 1.0966 1.4315 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 7 3 3 8 3 3 3 22 22 23 4 4 9 5 5 12 1 1 2 5 5 15 4 4 16 8 8 13 12 12 15 7 7 17 10 10 13 11 11 17 14 14 16 12 12 20 13 13 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 9 4 5 6 5 6 6 7 11 11 8 10 10 22 23 24 23 24 24 9 14 14 12 25 25 2 7 7 15 26 26 16 27 27 13 18 18 15 19 19 17 28 28 13 29 29 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 110.6466 102.5754 107.5576 106.1103 112.5259 111.7494 115.2074 109.8017 129.6338 120.5606 122.4275 118.4475 119.1129 111.0503 109.556 110.3961 108.1326 109.2158 108.4215 109.602 121.9372 128.4607 121.3581 120.6865 117.9547 122.2501 107.304 130.4457 120.8571 119.2517 119.8834 118.0638 121.3127 120.6192 119.1696 121.9085 118.9218 118.5027 119.1638 122.3333 117.7814 120.2733 121.9452 120.9988 120.1204 118.8806 121.1975 119.4903 119.3117 120.4581 120.0222 119.5195 120.7408 119.0118 120.2473 120.6752 118.9245 120.4003 120.2806 120.1836 119.5358 120.2178 120.2142 119.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 11 11 3 3 7 7 3 3 10 10 3 3 8 8 4 4 14 14 4 4 9 9 5 5 25 25 5 5 26 26 4 4 27 27 8 8 18 18 8 8 13 13 12 12 19 19 12 12 15 15 7 7 28 28 11 11 30 30 12 12 32 32 13 13 33 33 18 18 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 4 5 6 2 7 7 11 7 11 7 11 8 10 8 10 8 10 22 23 24 22 23 24 22 23 24 9 14 9 14 16 27 16 27 12 25 12 25 15 26 15 26 1 2 1 2 17 28 17 28 13 18 13 18 13 29 13 29 17 30 17 30 15 19 15 19 20 32 20 32 10 29 10 29 21 33 21 33 16 31 16 31 14 31 14 31 21 34 21 34 20 35 20 35 19 35 19 -2.6776 -121.512 114.6841 -178.1009 2.053 2.3466 -178.3884 117.6321 -63.103 -110.9252 68.3397 -128.556 52.7216 119.2061 -59.5162 -10.4816 170.7961 -176.2438 -56.8638 62.4674 -65.1914 54.1886 173.5198 64.8745 -175.7455 -56.4143 -1.2505 178.8928 179.4069 -0.4497 -178.8061 1.9414 0.3907 -178.8618 -178.5643 1.7598 0.1498 -179.526 178.8294 -2.1916 0.0638 179.0428 -0.4892 179.6818 179.3555 -0.4735 0.1783 -179.951 -179.6492 0.2214 -0.1243 179.9593 179.5601 -0.3563 -0.3025 179.5053 -179.2751 0.5327 -0.0837 -179.8449 179.1742 -0.587 -0.1087 -179.9421 179.8103 -0.0232 179.959 0.0956 0.0423 -179.821 0.321 -179.4891 -179.8511 0.3387 -0.0323 179.8809 -179.8591 0.0541 0.1322 179.9348 -179.7361 0.0665 -0.1799 -179.9834 179.5818 -0.2218 -0.0065 -179.9236 179.8551 -0.0619 0.069 179.962 -179.8428 0.0501 -0.0498 -179.9435 179.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85920 0.95050 0.92294 1.10137 1.13165 1.18192 0.28396 0.34157 0.36242 1.13245 0.85920 0.97621 0.82729 1.14220 1.17927 1.08979 0.33593 0.28154 0.34685 1.17441 0.81364 0.73694 0.62560 0.88144 0.74984 0.90680 -0.00086 0.02385 0.07052 1.17435 0.81370 0.75647 0.41658 0.85487 0.93600 0.81549 -0.03118 -0.11279 0.03687 1.17434 0.81384 0.75284 0.39883 0.88209 0.90884 0.82038 -0.15975 -0.14468 0.08096 1.17421 0.81423 0.72854 0.68382 0.94311 0.94202 0.84581 0.23022 0.23763 0.11134 1.17427 0.81382 0.74970 0.47076 0.89115 0.89950 0.85228 -0.01898 0.02203 0.09890 1.17429 0.81383 0.74586 0.57580 0.91230 0.90894 0.82500 0.15192 0.23792 0.25383 1.17452 0.81379 0.80180 0.21216 0.78955 0.93333 0.77158 0.14066 0.14360 0.13672 1.17435 0.81397 0.74934 0.57180 0.93529 0.90006 0.79643 0.07082 0.18836 0.18166 1.17432 0.81400 0.75153 0.53549 0.88495 0.92595 0.83191 0.17566 0.05949 0.22157 1.17432 0.81376 0.75462 0.43578 0.91357 0.89554 0.81479 -0.06863 -0.16179 0.06414 1.17432 0.81380 0.75631 0.43937 0.91586 0.89381 0.81396 -0.06066 -0.17195 0.06019 1.17437 0.81397 0.75481 0.55739 0.87960 0.92833 0.81509 0.17693 0.07776 0.19341 1.17435 0.81394 0.75223 0.54857 0.92114 0.89830 0.80991 0.12111 0.14802 0.23761 1.17441 0.81408 0.75826 0.52144 0.85769 0.94958 0.80419 0.05433 0.16014 0.14100 1.17438 0.81413 0.75605 0.52653 0.87478 0.92483 0.82117 0.13245 0.01651 0.18192 1.17435 0.81398 0.75346 0.52994 0.91945 0.89708 0.81540 0.10186 0.18895 0.23782 1.17435 0.81398 0.75428 0.52942 0.90634 0.91283 0.80995 0.08423 0.19461 0.22813 1.17438 0.81411 0.75448 0.52113 0.92486 0.89627 0.80187 0.07140 0.12130 0.16725 1.17438 0.81412 0.75432 0.52363 0.93254 0.88719 0.80364 0.15497 0.01313 0.18615 0.51351 0.26746 0.51060 0.24936 0.50808 0.23631 0.52171 0.25354 0.50985 0.20175 0.51922 0.24334 0.51331 0.21705 0.51830 0.23851 0.51716 0.24653 0.51712 0.24274 0.52040 0.23878 0.51903 0.23644 0.51922 0.24845 0.51906 0.24822 -1.7375 4.8863 -0.9518 5.2726 -115.5633 -119.0211 -118.8274 15.2615 -2.3850 -2.2277 2.2406 -1.2172 -1.0235 15.2615 -2.3850 -2.2277 -52.8414 37.1330 -10.8813 -30.3348 60.6576 34.8212 13.7162 -8.0571 -1.0137 32.8660 -5982.0113 -1582.7802 -738.2636 83.8537 -14.5890 107.4685 0.9057 36.2168 12.8366 -1350.4782 -1182.5476 -392.7531 37.0259 10.8191 6.8275 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 0 260.20209999999986 AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340627 0.000000 1.524234 3.612205 0.000000 2.384901 3.581476 1.532163 0.000000 2.466201 4.572540 1.532748 2.548766 0.000000 2.447870 4.477819 1.538592 2.542012 2.593326 0.000000 2.347790 2.481447 2.407793 1.409518 3.499795 3.436562 0.000000 3.627073 5.871759 2.568594 3.640433 1.397076 2.954174 4.773425 0.000000 1.427452 1.243563 2.428018 2.367458 3.487137 3.412182 1.487161 4.791093 0.000000 2.941805 4.529075 2.552907 3.106895 1.438074 3.907195 3.689190 2.444352 3.626057 0.000000 3.772547 4.864358 2.659864 1.406473 3.299945 3.327081 2.445579 4.082165 3.702136 3.833828 0.000000 4.799782 6.936250 3.890930 4.833798 2.469172 4.385974 5.917536 1.434820 5.924093 2.843576 5.138045 0.000000 5.063257 6.905468 4.399836 5.152697 2.868238 5.278168 6.031066 2.485689 6.006379 2.460218 5.499453 1.447532 0.000000 3.722844 3.174543 3.756159 2.464899 4.756601 4.683290 1.409591 6.007112 2.608886 4.775545 2.870351 7.081610 7.092133 0.000000 4.258713 5.788457 3.842931 4.403614 2.461176 5.050822 5.032578 2.831657 4.975436 1.391584 4.909672 2.477315 1.435007 6.021087 0.000000 4.737365 5.241414 3.899582 2.420463 4.591327 4.584060 2.789725 5.455813 4.261457 4.869639 1.416371 6.428571 6.630930 2.459229 5.902931 0.000000 4.722710 4.559832 4.327690 2.814072 5.190028 5.140850 2.416199 6.279181 3.845214 5.270488 2.471654 7.289535 7.345425 1.412467 6.396520 1.420686 0.000000 6.047109 8.265088 5.076355 6.047338 3.786064 5.253296 7.218290 2.507944 7.241930 4.277292 6.212531 1.433918 2.481752 8.380760 3.783659 7.517430 8.498872 0.000000 6.452649 8.211748 5.832863 6.541152 4.301049 6.669891 7.397685 3.790349 7.371135 3.780711 6.790195 2.484139 1.433105 8.395411 2.512541 7.852240 8.590055 2.839364 0.000000 7.216068 9.346578 6.326252 7.232805 4.930231 6.621353 8.357303 3.781448 8.371831 5.120212 7.347959 2.461060 2.848962 9.471845 4.283522 8.581380 9.559577 1.397284 2.452632 0.000000 7.391573 9.323381 6.647438 7.446681 5.139251 7.236313 8.436431 4.286664 8.428995 4.919767 7.601529 2.852069 2.459613 9.478737 3.783850 8.731444 9.600841 2.453340 1.397358 1.431530 0.000000 3.432256 5.435364 2.192658 2.849882 2.910308 1.104431 4.005678 2.909727 4.298800 4.294000 3.156891 4.279277 5.327340 5.107781 5.300169 4.449753 5.273918 4.961628 6.659406 6.344904 7.085904 0.000000 2.644225 4.199858 2.172109 2.738909 3.525789 1.102405 3.300330 4.044111 3.264430 4.708755 3.547334 5.477317 6.309757 4.410418 5.953897 4.579454 4.940051 6.352760 7.718430 7.723251 8.327320 1.786868 0.000000 2.704804 4.843857 2.182928 3.495493 2.835378 1.102517 4.278091 2.917176 3.923820 4.150080 4.364230 4.252817 5.231263 5.601370 5.155882 5.653708 6.173371 4.987545 6.562011 6.343178 7.029283 1.799121 1.788574 0.000000 3.955851 6.273122 2.800405 3.916226 2.171132 2.575703 5.128606 1.095423 5.170572 3.447634 4.272736 2.175370 3.467378 6.369818 3.926925 5.685603 6.589315 2.717740 4.656428 4.109197 4.908890 2.294894 3.661798 2.425344 0.000000 2.711009 3.756328 2.731919 2.945048 2.192228 4.239414 3.107357 3.431008 2.990702 1.094958 3.812107 3.938434 3.451337 4.073228 2.157265 4.614861 4.729307 5.372168 4.666851 6.189801 5.894873 4.769010 4.834899 4.593348 4.348807 0.000000 4.333221 5.765435 2.963321 2.186078 3.281898 3.370619 3.445068 3.690789 4.552592 3.990374 1.095260 4.655696 5.185470 3.965511 4.874204 2.187680 3.464182 5.556018 6.408790 6.684220 7.058730 2.871414 3.797443 4.335773 3.760268 4.249460 0.000000 4.228086 3.013219 4.581770 3.451850 5.592514 5.501563 2.177498 6.902670 2.894788 5.483736 3.964926 7.958561 7.878892 1.094803 6.711050 3.463015 2.197738 9.295974 9.158985 10.364777 10.303485 6.038302 5.126267 6.341311 7.296664 4.643845 5.060095 0.000000 4.932269 6.113243 4.713587 5.105620 3.455981 6.024325 5.531159 3.928030 5.450876 2.160989 5.595308 3.468855 2.186580 6.372449 1.096398 6.414006 6.767864 4.663755 2.742543 4.924737 4.133170 6.323817 6.864131 6.152520 5.023286 2.487341 5.658303 6.950190 0.000000 5.778621 6.331391 4.818916 3.415891 5.373770 5.383616 3.885355 6.072250 5.356041 5.655018 2.175914 6.940934 7.161940 3.444864 6.548790 1.095697 2.177853 7.915317 8.290263 8.918873 9.089118 5.064069 5.410719 6.457979 6.251445 5.489849 2.513650 4.363499 7.040007 0.000000 5.755856 5.322548 5.421839 3.909075 6.257873 6.202589 3.416200 7.337726 4.768883 6.254963 3.455816 8.302397 8.297582 2.177697 7.318808 2.179669 1.095163 9.501130 9.490124 10.523019 10.518240 6.301040 5.939396 7.243905 7.652279 5.658776 4.358330 2.539758 7.601054 2.496708 0.000000 6.238924 8.542009 5.186714 6.204602 4.128572 5.039038 7.444294 2.736528 7.485625 4.915341 6.326894 2.187392 3.473185 8.629874 4.661168 7.672382 8.716016 1.096824 3.936185 2.167820 3.450534 4.617347 6.103619 4.707955 2.486448 5.992957 5.591482 9.577211 5.618360 8.040672 9.731237 0.000000 6.918661 8.447051 6.441536 7.033594 4.939607 7.435971 7.746812 4.667550 7.702652 4.128052 7.300636 3.473907 2.185479 8.651624 2.742634 8.242260 8.869682 3.935909 1.096550 3.450807 2.169288 7.500505 8.442282 7.373258 5.612801 4.830244 7.022257 9.336814 2.515205 8.681637 9.708806 5.032729 0.000000 8.164710 10.346130 7.238681 8.164469 5.906255 7.379517 9.335596 4.670678 9.359300 6.190833 8.220045 3.455027 3.944312 10.455511 5.378937 9.460466 10.499032 2.165977 3.438401 1.095422 2.189819 7.021500 8.471728 7.046212 4.814184 7.267881 7.480886 11.371549 6.002764 9.739930 11.458435 2.500539 4.348126 0.000000 8.435645 10.309233 7.727159 8.494980 6.210961 8.331280 9.459475 5.382149 9.448785 5.898608 8.614922 3.947498 3.454038 10.466235 4.675294 9.698137 10.564621 3.439179 2.166438 2.190235 1.095504 8.170922 9.422443 8.108580 5.985910 6.823922 8.061723 11.273159 4.842551 10.011977 11.450431 4.347401 2.503549 2.512121 0.000000 0.6840780 0.1725314 0.1666307 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10524 LenP2D= 34392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.397121081369 -881.405921600411 -0.008800519042 -881.584702628760 -0.178781028349 -881.150500905688 0.434201723072 -881.695152244307 -0.544651338618 -881.727672884040 -0.032520639734 -881.729100050144 -0.001427166104 -881.729150260324 -0.000050210179 -881.729156324212 -0.000006063888 -881.729302496812 -0.000146172600 -881.729302515812 -0.000000019000 -881.729302779198 -0.000000263386 -881.729302952670 -0.000000173472 -881.729302981966 -0.000000029296 -881.729302984478 -0.000000002512 -881.729302984629 -0.000000000150 -881.729302984631 -0.000000000002 -881.729302985 17 8.782644398441e+02 -5.114964178493e+03 1.823617079191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.83598186e-01 1.92240231e+00 -3.74471269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008280867 -0.000816183 -0.008898020 0.047395999 -0.048090704 0.033551848 0.004978263 -0.002478787 0.001786091 0.002936836 -0.014629566 0.001230098 0.006116051 -0.008188831 0.001425397 -0.000138746 -0.002381469 -0.014197637 -0.011696592 -0.006919623 -0.008562444 -0.012389749 0.007056101 -0.000054500 -0.028797094 0.039471323 -0.020088920 0.015981738 -0.005815280 -0.002185374 -0.003252358 0.009616295 -0.002506112 0.005342156 0.014040235 -0.009341927 -0.005649868 -0.013689244 0.009095415 0.011109099 0.002725752 0.008177560 -0.015662634 0.001190009 0.004890775 -0.007249907 0.010904377 -0.005416380 0.011398045 -0.000661397 0.008534667 0.014844558 -0.000244031 -0.004885760 0.010762262 -0.011819423 0.002461048 -0.015964982 0.002257598 0.004291677 -0.013100969 0.010586381 -0.001005408 -0.003045092 0.005091918 -0.001197232 0.004328269 0.001747240 0.001223070 -0.002649479 -0.001073189 0.001631966 0.000520882 0.003810977 -0.003058298 -0.001675542 0.001351328 -0.000363860 -0.002534218 0.002967804 -0.002116617 0.001947744 -0.001739094 0.001383773 -0.001184071 -0.003604313 0.002207566 0.000117922 0.003134960 0.000057569 0.002127585 0.002575444 0.001581991 0.001450067 0.004559504 -0.002888572 -0.001679843 -0.003856340 0.002577855 -0.002309101 0.003880020 -0.001247156 -0.004096366 -0.000959793 0.001905848 0.048090704 0.011078425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.740492662834 -881.740783704892 -0.000291042058 -881.740781819490 0.000001885402 -881.740784852949 -0.000003033460 -881.740744102454 0.000040750495 -881.740743235537 0.000000866917 -881.740744546894 -0.000001311357 -881.740744621089 -0.000000074195 -881.740744671474 -0.000000050385 -881.740744672399 -0.000000000925 -881.740744672486 -0.000000000087 -881.740744672496 -0.000000000010 -881.740744672 12 8.772885090374e+02 -5.075394733268e+03 1.804412265256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800300 -18.758892 -10.026711 -9.993015 -9.940749 -9.935950 -9.933816 -9.932791 -9.932178 -9.929925 -9.929025 -9.925018 -9.923796 -9.916618 -9.914535 -9.914256 -9.913886 -9.913656 -9.913267 -9.913127 -9.906327 -0.999139 -0.937103 -0.808573 -0.803172 -0.764126 -0.731878 -0.714038 -0.707921 -0.692746 -0.675349 -0.654990 -0.610693 -0.593044 -0.570512 -0.563589 -0.548267 -0.541985 -0.522094 -0.478669 -0.468017 -0.460840 -0.456944 -0.435006 -0.434728 -0.412747 -0.409693 -0.408046 -0.404948 -0.384867 -0.381510 -0.374233 -0.370540 -0.367127 -0.364023 -0.357125 -0.350196 -0.340524 -0.336626 -0.330653 -0.323396 -0.311163 -0.306387 -0.297740 -0.294475 -0.264289 -0.256435 -0.251037 -0.245928 -0.229082 -0.223280 -0.203556 -0.091630 -0.078581 -0.060940 -0.053497 -0.018381 -0.002922 0.024807 0.064466 0.071068 0.087671 0.092063 0.096405 0.104179 0.107733 0.111388 0.117462 0.120126 0.125333 0.126663 0.131036 0.133427 0.139670 0.149462 0.153888 0.169871 0.173971 0.180936 0.187518 0.196166 0.199256 0.207108 0.218479 0.220484 0.223807 0.231315 0.238122 0.240206 0.251081 0.253327 0.260185 0.263663 0.271512 0.280624 0.286214 0.300879 0.305045 0.309348 0.314243 0.321626 0.322471 0.331144 0.336645 0.343792 0.344572 0.348660 0.352534 0.356645 0.358508 0.365404 0.374306 0.376256 0.378050 0.383106 0.389367 0.392948 0.400128 0.404923 0.407762 0.413814 0.419296 0.423960 0.435461 0.438008 0.445288 0.448962 0.459266 0.467904 0.471386 0.479780 0.493213 0.505808 0.508484 0.523232 0.540507 0.545619 0.547053 0.562919 0.565249 0.584387 0.587709 0.603204 0.618471 0.625161 0.634776 0.646269 0.667280 0.674718 0.697684 0.700877 0.725948 0.747037 0.763739 0.791242 0.796204 0.804241 0.816325 0.828637 0.840972 0.871338 0.882809 0.907476 0.911618 0.921699 0.925419 0.945478 0.952051 0.965857 0.968718 0.981542 0.988578 1.004350 1.027859 1.036654 1.078329 1.096007 1.110023 1.115785 1.126280 1.135058 1.155115 1.166910 1.178531 1.214011 1.219374 1.246467 1.254557 1.287651 1.313170 1.335363 1.436547 1.448226 1.453566 1.489179 1.693953 1.796799 22.250843 22.346646 22.470567 22.482825 22.539967 22.561552 22.563769 22.570606 22.596686 22.601974 22.654178 22.670983 22.682358 22.690097 22.699131 22.758818 22.763247 22.779609 22.794805 41.535277 41.566541 29.115576 29.116931 15.955634 15.958372 15.951773 15.951331 15.956038 15.954628 15.954586 15.956125 15.954186 15.953324 15.953503 15.952705 15.955527 15.955311 15.954983 15.953720 15.954099 15.954651 15.955155 2.435407 2.687385 1.578889 1.491186 1.550531 1.600438 1.667978 1.613427 1.628779 1.591512 1.642394 1.576893 1.607000 1.546793 1.525692 1.469302 1.568780 1.359110 1.317082 1.301236 1.506525 1.234416 1.442508 1.419149 1.314968 1.279095 1.273720 1.303526 1.397989 1.562437 1.466982 1.502258 1.249051 1.638130 0.971928 1.286611 1.207359 1.500270 1.371046 1.463064 2.013748 1.532460 1.434722 1.291510 1.126424 1.885295 1.263547 1.626504 1.973390 1.749063 1.228589 1.769503 1.430859 1.457928 1.495667 1.413565 1.958531 1.895640 2.078309 1.158448 1.321690 1.773708 1.203917 1.169928 1.251060 1.433739 1.214638 1.480121 1.231927 1.170816 1.485537 1.491201 1.213703 1.135713 1.719976 1.474090 1.259050 1.673591 1.276382 1.661029 1.187818 1.493610 1.177113 1.254547 1.155096 1.204511 1.287404 1.376051 1.476449 1.400553 1.266454 1.425984 1.437198 1.504491 1.762337 1.608464 1.860584 1.745760 1.558822 1.811606 1.821890 1.627981 1.778026 1.513769 1.672573 1.897219 1.572872 2.021237 1.670511 1.831165 1.500043 1.734896 1.864662 1.762024 2.143353 1.786189 1.707500 1.777869 1.709752 1.718596 2.048287 2.142473 2.107252 2.243528 1.946098 1.924415 2.180204 1.907600 1.839706 1.935663 2.175864 1.953211 2.006430 1.868460 2.190650 2.101657 1.745358 2.570932 1.986822 2.351909 2.074371 3.148946 2.173071 2.181891 3.228176 2.152398 2.196092 2.942231 2.720409 2.715378 2.834772 2.261012 2.126749 2.280839 2.407690 2.388031 2.534546 2.463925 2.533667 2.776589 2.736687 2.924306 2.867759 2.954494 2.719603 2.862515 2.928962 2.892678 2.761576 2.970001 2.903477 2.892248 3.033808 2.986674 2.855399 2.784089 2.639656 2.734949 2.741088 2.852245 2.885021 2.799782 2.569342 2.849413 2.884569 3.088789 2.887439 2.681480 2.795725 3.362785 2.891124 2.954924 2.950093 2.964303 5.113678 5.397882 57.411575 57.407765 57.406629 57.405422 57.403821 57.403001 57.400815 57.409940 57.408976 57.397224 57.400071 57.398362 57.398798 57.405125 57.395295 57.388883 57.398600 57.390905 57.383472 105.846647 105.839494 8.772885090373D+02 PT5779.600S 2018-02-15T19:43:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267944 -0.170724 0.017820 0.339633 0.472327 -0.710929 0.046570 -0.599691 0.082285 -0.382070 -0.374875 0.363913 0.364970 -0.371666 -0.425164 -0.235123 -0.222762 -0.432292 -0.408125 -0.247043 -0.244071 0.219035 0.240039 0.255604 0.224753 0.288407 0.237440 0.269646 0.243184 0.236312 0.240141 0.240823 0.244529 0.232328 0.232721 0.00000 -9.93595 -9.93382 -9.93279 -9.93218 -9.92992 -9.92902 -9.92502 -9.92380 -9.91662 -9.91454 -9.91426 -9.91389 -9.91366 -9.91327 -9.91313 -9.90633 -0.99914 -0.93710 -0.80857 -0.80317 -0.76413 -0.73188 -0.71404 -0.70792 -0.69275 -0.67535 -0.65499 -0.61069 -0.59304 -0.57051 -0.56359 -0.54827 -0.54198 -0.52209 -0.47867 -0.46802 -0.46084 -0.45694 -0.43501 -0.43473 -0.41275 -0.40969 -0.40805 -0.40495 -0.38487 -0.38151 -0.37423 -0.37054 -0.36713 -0.36402 -0.35713 -0.35020 -0.34052 -0.33663 -0.33065 -0.32340 -0.31116 -0.30639 -0.29774 -0.29447 -0.26429 -0.25644 -0.25104 -0.24593 -0.22908 -0.22328 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85912 0.95687 0.92883 1.08237 1.08586 1.21186 0.27527 0.30309 0.40417 1.13254 0.85912 0.97970 0.85090 1.14253 1.13065 1.09845 0.35533 0.27172 0.38677 1.17449 0.81362 0.73827 0.61715 0.88484 0.70484 0.91737 0.02275 0.05259 0.10746 1.17437 0.81373 0.75448 0.43368 0.86140 0.92616 0.80695 -0.07184 -0.11784 0.06824 1.17437 0.81390 0.75120 0.40861 0.88845 0.81158 0.89192 -0.22455 0.10940 -0.19102 1.17422 0.81424 0.72523 0.71060 0.94326 0.92814 0.85013 0.26149 0.19685 0.13733 1.17430 0.81384 0.74962 0.47626 0.89755 0.89123 0.84233 -0.03951 -0.00670 0.13893 1.17434 0.81384 0.74520 0.62276 0.91353 0.79942 0.91246 0.16763 0.26894 0.23413 1.17461 0.81382 0.80031 0.25079 0.77981 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AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000252713 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18517.inp" -scrdir="/scratch/" chk=000252713-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 000252713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000042 0.065923 0.021321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.9532228177 238 560 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340627 0.000000 1.524234 3.612205 0.000000 2.384901 3.581476 1.532163 0.000000 2.466200 4.572540 1.532748 2.548765 0.000000 2.447870 4.477819 1.538592 2.542012 2.593327 0.000000 2.347791 2.481447 2.407793 1.409518 3.499794 3.436562 0.000000 3.627072 5.871759 2.568594 3.640433 1.397076 2.954175 4.773425 0.000000 1.427452 1.243562 2.428018 2.367459 3.487137 3.412182 1.487162 4.791094 0.000000 2.941805 4.529075 2.552906 3.106895 1.438073 3.907195 3.689189 2.444352 3.626057 0.000000 3.772548 4.864357 2.659864 1.406473 3.299945 3.327081 2.445579 4.082166 3.702137 3.833828 0.000000 4.799781 6.936249 3.890930 4.833797 2.469171 4.385974 5.917536 1.434820 5.924093 2.843576 5.138044 0.000000 5.063257 6.905468 4.399836 5.152698 2.868239 5.278169 6.031066 2.485689 6.006380 2.460219 5.499453 1.447531 0.000000 3.722844 3.174543 3.756159 2.464899 4.756601 4.683289 1.409591 6.007112 2.608886 4.775544 2.870351 7.081609 7.092134 0.000000 4.258712 5.788456 3.842930 4.403614 2.461176 5.050822 5.032578 2.831656 4.975436 1.391585 4.909672 2.477314 1.435008 6.021087 0.000000 4.737366 5.241414 3.899582 2.420463 4.591326 4.584060 2.789724 5.455813 4.261457 4.869639 1.416371 6.428571 6.630931 2.459228 5.902931 0.000000 4.722711 4.559832 4.327690 2.814072 5.190028 5.140850 2.416199 6.279181 3.845214 5.270489 2.471654 7.289535 7.345426 1.412467 6.396520 1.420686 0.000000 6.047109 8.265088 5.076354 6.047338 3.786064 5.253297 7.218290 2.507944 7.241930 4.277292 6.212531 1.433918 2.481751 8.380760 3.783658 7.517430 8.498872 0.000000 6.452648 8.211748 5.832863 6.541152 4.301048 6.669891 7.397685 3.790349 7.371135 3.780711 6.790195 2.484139 1.433105 8.395411 2.512541 7.852240 8.590055 2.839363 0.000000 7.216068 9.346578 6.326252 7.232805 4.930232 6.621354 8.357304 3.781448 8.371832 5.120212 7.347960 2.461061 2.848962 9.471845 4.283522 8.581381 9.559578 1.397284 2.452633 0.000000 7.391574 9.323381 6.647438 7.446681 5.139252 7.236314 8.436431 4.286664 8.428996 4.919768 7.601530 2.852069 2.459613 9.478738 3.783850 8.731444 9.600842 2.453340 1.397359 1.431530 0.000000 3.432256 5.435364 2.192658 2.849882 2.910309 1.104431 4.005679 2.909728 4.298800 4.294000 3.156891 4.279277 5.327341 5.107781 5.300169 4.449753 5.273918 4.961629 6.659406 6.344904 7.085904 0.000000 2.644224 4.199858 2.172110 2.738908 3.525789 1.102405 3.300330 4.044111 3.264431 4.708754 3.547334 5.477316 6.309757 4.410417 5.953896 4.579453 4.940050 6.352760 7.718430 7.723251 8.327320 1.786868 0.000000 2.704804 4.843857 2.182928 3.495493 2.835378 1.102517 4.278091 2.917176 3.923821 4.150080 4.364230 4.252818 5.231263 5.601370 5.155882 5.653708 6.173372 4.987546 6.562011 6.343178 7.029284 1.799121 1.788574 0.000000 3.955850 6.273121 2.800404 3.916225 2.171132 2.575703 5.128606 1.095424 5.170572 3.447634 4.272736 2.175370 3.467378 6.369817 3.926924 5.685602 6.589314 2.717741 4.656428 4.109198 4.908890 2.294893 3.661798 2.425344 0.000000 2.711010 3.756328 2.731919 2.945048 2.192228 4.239415 3.107358 3.431007 2.990703 1.094958 3.812108 3.938434 3.451337 4.073228 2.157265 4.614862 4.729308 5.372168 4.666850 6.189801 5.894873 4.769010 4.834899 4.593349 4.348806 0.000000 4.333222 5.765435 2.963320 2.186078 3.281898 3.370618 3.445067 3.690790 4.552592 3.990374 1.095260 4.655696 5.185471 3.965511 4.874204 2.187680 3.464182 5.556018 6.408789 6.684221 7.058730 2.871414 3.797443 4.335774 3.760268 4.249460 0.000000 4.228087 3.013219 4.581770 3.451851 5.592514 5.501563 2.177499 6.902670 2.894788 5.483736 3.964926 7.958561 7.878893 1.094804 6.711050 3.463015 2.197739 9.295975 9.158985 10.364777 10.303486 6.038302 5.126268 6.341311 7.296664 4.643846 5.060096 0.000000 4.932269 6.113242 4.713586 5.105620 3.455981 6.024324 5.531159 3.928029 5.450876 2.160989 5.595308 3.468854 2.186580 6.372449 1.096397 6.414005 6.767863 4.663754 2.742543 4.924737 4.133171 6.323816 6.864130 6.152520 5.023286 2.487340 5.658303 6.950190 0.000000 5.778622 6.331390 4.818916 3.415891 5.373770 5.383616 3.885354 6.072251 5.356042 5.655018 2.175913 6.940934 7.161940 3.444864 6.548790 1.095697 2.177853 7.915317 8.290263 8.918874 9.089119 5.064069 5.410719 6.457979 6.251444 5.489849 2.513650 4.363499 7.040007 0.000000 5.755857 5.322547 5.421839 3.909076 6.257873 6.202589 3.416200 7.337727 4.768883 6.254963 3.455816 8.302396 8.297583 2.177697 7.318808 2.179669 1.095163 9.501131 9.490124 10.523020 10.518241 6.301041 5.939397 7.243905 7.652279 5.658777 4.358330 2.539758 7.601054 2.496709 0.000000 6.238923 8.542009 5.186713 6.204601 4.128572 5.039038 7.444293 2.736528 7.485625 4.915341 6.326894 2.187392 3.473185 8.629874 4.661168 7.672382 8.716016 1.096825 3.936186 2.167821 3.450534 4.617346 6.103618 4.707955 2.486449 5.992957 5.591482 9.577211 5.618360 8.040672 9.731237 0.000000 6.918660 8.447050 6.441535 7.033594 4.939607 7.435971 7.746812 4.667549 7.702651 4.128051 7.300636 3.473906 2.185478 8.651624 2.742633 8.242260 8.869681 3.935908 1.096550 3.450807 2.169288 7.500504 8.442282 7.373257 5.612801 4.830243 7.022257 9.336814 2.515205 8.681636 9.708806 5.032729 0.000000 8.164710 10.346130 7.238681 8.164469 5.906255 7.379518 9.335596 4.670678 9.359301 6.190834 8.220045 3.455027 3.944311 10.455511 5.378938 9.460466 10.499032 2.165977 3.438401 1.095422 2.189818 7.021500 8.471728 7.046213 4.814184 7.267881 7.480887 11.371550 6.002764 9.739931 11.458435 2.500540 4.348126 0.000000 8.435644 10.309233 7.727158 8.494980 6.210961 8.331281 9.459475 5.382149 9.448785 5.898608 8.614922 3.947498 3.454038 10.466235 4.675294 9.698137 10.564621 3.439179 2.166438 2.190235 1.095504 8.170922 9.422443 8.108580 5.985910 6.823921 8.061723 11.273159 4.842551 10.011977 11.450431 4.347401 2.503549 2.512121 0.000000 C19H14O2 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 0 260.20209999999986 AuxInfo=1/0/N:6,21,20,17,16,19,18,14,11,15,10,8,13,12,5,7,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s1s2s7;s5;s4;s8;s12;s7;s10s13;s11;s14s16;s12;s13;s18;s19s20;s6;s6;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6840780 0.1725314 0.1666307 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= 61908 LenC2= 10524 LenP2D= 34392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.422410745953 -881.376690508745 0.045720237208 -881.572331064596 -0.195640555850 -881.602278665161 -0.029947600566 -881.726312543877 -0.124033878715 -881.739228413899 -0.012915870022 -881.740491099774 -0.001262685875 -881.740635938093 -0.000144838319 -881.740649703809 -0.000013765716 -881.740719614951 -0.000069911142 -881.740718510731 0.000001104221 -881.740720281890 -0.000001771159 -881.740720259163 0.000000022727 -881.740720372631 -0.000000113468 -881.740720381741 -0.000000009110 -881.740720382115 -0.000000000374 -881.740720382132 -0.000000000017 -881.740720382146 -0.000000000014 -881.740720382 18 8.772885587739e+02 -5.075395055377e+03 1.804412553403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.04D+02 1.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.27D+02 1.89D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.63D-01 8.77D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.76D-04 1.61D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.95D-08 2.57D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.64D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.15D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.419 12.312 158.745 23.630 8.199 172.723 566.936 60.632 318.391 76.253 37.452 367.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3234.900S 2018-02-15T19:57:31.000+01:00 -18.80030 -18.75889 -10.02670 -9.99301 -9.94074 -9.93595 -9.93381 -9.93279 -9.93217 -9.92992 -9.92903 -9.92501 -9.92379 -9.91662 -9.91453 -9.91426 -9.91388 -9.91365 -9.91326 -9.91313 -9.90633 -0.99914 -0.93710 -0.80857 -0.80317 -0.76413 -0.73188 -0.71404 -0.70792 -0.69274 -0.67535 -0.65499 -0.61069 -0.59304 -0.57051 -0.56359 -0.54827 -0.54198 -0.52209 -0.47867 -0.46802 -0.46084 -0.45694 -0.43500 -0.43472 -0.41274 -0.40969 -0.40805 -0.40495 -0.38486 -0.38151 -0.37423 -0.37054 -0.36713 -0.36402 -0.35712 -0.35019 -0.34052 -0.33662 -0.33065 -0.32339 -0.31116 -0.30639 -0.29774 -0.29447 -0.26428 -0.25643 -0.25103 -0.24592 -0.22908 -0.22328 -0.20355 -0.09163 -0.07858 -0.06094 -0.05349 -0.01838 -0.00292 0.02481 0.06446 0.07107 0.08768 0.09207 0.09641 0.10418 0.10773 0.11139 0.11746 0.12013 0.12533 0.12666 0.13104 0.13343 0.13967 0.14948 0.15390 0.16987 0.17398 0.18095 0.18754 0.19617 0.19926 0.20712 0.21850 0.22050 0.22382 0.23132 0.23819 0.24022 0.25110 0.25334 0.26018 0.26370 0.27153 0.28063 0.28623 0.30089 0.30505 0.30937 0.31424 0.32163 0.32249 0.33115 0.33665 0.34380 0.34457 0.34866 0.35254 0.35666 0.35854 0.36540 0.37433 0.37626 0.37805 0.38313 0.38936 0.39298 0.40012 0.40495 0.40776 0.41383 0.41931 0.42397 0.43545 0.43801 0.44529 0.44898 0.45926 0.46790 0.47139 0.47978 0.49320 0.50582 0.50847 0.52323 0.54049 0.54560 0.54705 0.56290 0.56526 0.58437 0.58769 0.60320 0.61849 0.62516 0.63478 0.64626 0.66728 0.67473 0.69768 0.70088 0.72594 0.74704 0.76376 0.79125 0.79622 0.80425 0.81632 0.82864 0.84097 0.87133 0.88282 0.90749 0.91161 0.92170 0.92542 0.94548 0.95206 0.96586 0.96873 0.98157 0.98859 1.00437 1.02788 1.03667 1.07833 1.09603 1.11004 1.11580 1.12628 1.13507 1.15512 1.16695 1.17855 1.21404 1.21941 1.24648 1.25456 1.28768 1.31318 1.33537 1.43656 1.44825 1.45356 1.48920 1.69397 1.79682 22.25085 22.34665 22.47057 22.48283 22.53997 22.56155 22.56377 22.57061 22.59669 22.60198 22.65418 22.67099 22.68236 22.69010 22.69913 22.75882 22.76325 22.77961 22.79481 41.53528 41.56654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.240047 -0.207741 -0.033205 0.350657 0.566086 -0.741447 0.062131 -0.652445 0.097054 -0.385942 -0.407531 0.387139 0.379268 -0.366575 -0.437727 -0.209495 -0.221737 -0.431120 -0.406445 -0.244291 -0.240531 0.212094 0.252562 0.251939 0.251307 0.242767 0.251584 0.270290 0.238662 0.233838 0.237075 0.240136 0.241754 0.229926 0.230009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.240047 -0.207741 -0.033205 0.350657 0.566086 -0.024852 0.062131 -0.401137 0.097054 -0.143175 -0.155947 0.387139 0.379268 -0.096285 -0.199064 0.024344 0.015338 -0.190983 -0.164690 -0.014364 -0.010523 0.00000 7.33827041e-01 2.14741046e+00 5.00600643e-01 3.09419032e+02 1.23119351e+01 1.58745481e+02 2.36301895e+01 8.19910737e+00 1.72722763e+02 -4.0363 -0.0004 0.0002 0.0008 4.5460 5.7371 18.1031 45.7226 50.9661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4874 45.6917 50.9494 110.9388 133.8912 167.4787 180.1911 187.6095 227.9665 257.0327 268.4754 296.9463 312.0779 319.0773 393.0761 395.8898 416.3773 471.8903 480.6613 498.3100 512.9269 526.9950 547.3699 566.9186 582.4587 604.5548 631.0753 663.9727 674.5344 695.8967 736.5719 757.6300 763.0764 772.3097 785.3510 791.4537 809.1652 827.3759 835.8162 875.9773 886.3233 892.0246 921.5322 943.3269 961.1910 963.4688 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