Gaussian 09 GINC-KIMIK2111 CBGUSER 000131419 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 343.24600319999973 0 1 AuxInfo=1/0/N:27,25,26,23,24,16,17,13,14,21,18,15,19,12,9,20,7,11,10,8,6,22,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:42FOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6;s6;s7s8;s4s7;;s9;s9;s7;s12s13;s12s14;s11;s12;s1s15;s18s20;s2s3s10;s19;s19;s23;s24;s25s26;s13;s14;s15;s16;s17;s18;s21;s5;s5;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18817.inp" -scrdir="/scratch/" chk=000131419.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131419 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 19 16 16 14 14 12 12 12 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 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 23 23 24 24 25 25 26 26 27 20 22 42 22 6 11 8 35 36 8 9 10 11 15 10 13 14 22 18 16 17 19 16 28 17 29 20 30 31 32 21 33 23 24 21 34 25 37 26 38 27 39 27 40 41 1.3392 1.3577 0.981 1.2297 1.3528 1.3464 1.4095 1.0108 1.0109 1.3802 1.4472 1.4014 1.4107 1.4052 1.3874 1.3947 1.3945 1.4639 1.3922 1.3948 1.395 1.4469 1.3949 1.0875 1.3949 1.0874 1.3919 1.0869 1.0875 1.0874 1.397 1.0884 1.3948 1.3948 1.3893 1.0861 1.395 1.0875 1.395 1.0875 1.3948 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 22 6 8 8 35 4 4 8 10 10 11 5 5 6 6 6 13 7 7 8 4 4 7 16 16 17 9 9 16 9 9 17 7 7 20 12 12 13 12 12 14 11 11 21 12 12 23 1 1 15 18 18 20 2 2 3 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 4 5 5 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 42 11 35 36 36 8 9 9 11 15 15 6 10 10 13 14 14 8 22 22 7 18 18 17 19 19 16 28 28 17 29 29 20 30 30 13 31 31 14 32 32 21 33 33 23 24 24 15 21 21 20 34 34 3 10 10 25 37 37 26 38 38 27 39 39 27 40 40 26 41 41 111.8911 118.2115 120.6498 120.7104 118.6398 124.1164 113.6042 122.2794 118.0835 121.5821 120.3344 121.2864 121.1767 117.5369 119.9958 119.9776 120.0266 120.1997 121.2161 118.5842 121.852 120.0919 118.0562 120.0021 120.0099 119.988 119.9882 120.9035 119.1083 119.9934 120.9063 119.1003 120.3964 121.8465 117.7572 119.9976 120.9436 119.0588 119.9922 120.9429 119.0649 121.6195 119.7899 118.5905 120.0094 119.9899 120.0007 120.1952 120.2293 119.5754 120.0182 119.9302 120.0516 122.8355 112.1021 125.0623 120.0069 120.9472 119.0459 119.9964 120.9536 119.05 119.9924 120.0108 119.9967 120.0007 120.0093 119.99 120.0029 120.0031 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 42 42 11 11 6 6 35 35 36 36 4 4 9 9 4 4 8 8 11 11 15 15 10 10 15 15 10 10 11 11 5 5 6 6 6 6 14 14 6 6 13 13 7 7 8 8 4 4 7 7 17 17 19 19 16 16 19 19 16 16 17 17 9 9 28 28 9 9 29 29 7 7 30 30 11 11 33 33 12 12 24 24 12 12 23 23 1 1 15 15 19 19 37 37 19 19 38 38 23 23 39 39 24 24 40 40 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 6 6 11 11 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 10 8 9 7 18 6 10 6 10 5 10 5 10 13 14 13 14 8 22 8 22 4 18 4 18 20 30 20 30 7 22 7 22 16 28 16 28 17 29 17 29 2 3 2 3 21 33 21 33 13 31 13 31 14 32 14 32 23 24 23 24 12 31 12 31 12 32 12 32 1 21 1 21 20 34 20 34 25 37 25 37 26 38 26 38 18 34 18 34 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 41 -0.0597 -180.0 0.0051 179.9193 -0.0075 -179.9991 179.9341 -0.0736 0.032 -179.9757 179.99 -0.0025 0.083 -179.9095 -89.9212 90.088 89.9948 -89.996 -0.0048 179.9928 -179.997 0.0005 0.0075 179.9992 179.9998 -0.0084 179.9964 0.0095 0.0044 -179.9826 -179.9901 0.0123 0.0024 -179.9952 -179.9898 0.0144 0.001 -179.9948 179.9946 -0.0117 0.0038 179.9975 -90.058 90.0033 89.9396 -89.9991 179.9996 -0.0053 0.0078 -179.9972 0.0047 -179.9992 179.9972 -0.0068 0.0002 179.9985 -179.9923 0.006 -89.9911 90.0088 90.0013 -89.9988 -0.0053 179.9986 179.9906 -0.0055 -0.0044 179.9972 -179.9982 0.0034 -179.8792 0.0007 0.1082 179.9882 -0.0029 179.9655 -179.9979 -0.0296 180.0 0.0024 0.0001 -179.9975 -179.9904 -0.0008 0.0094 179.9991 179.8784 -0.0899 -0.0015 -179.9698 -0.0096 -179.9979 179.988 -0.0003 -0.0095 179.9897 -179.9993 -0.0001 0.0095 -179.9936 179.9979 -0.0053 0.0 -179.9968 -179.9992 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 14472 LenP2D= 45389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.74D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00725 0.00741 0.01156 0.01412 0.01759 0.01841 0.01940 0.01955 0.02022 0.02044 0.02066 0.02090 0.02098 0.02114 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02161 0.02162 0.02176 0.02184 0.02188 0.02192 0.02198 0.02218 0.02241 0.02360 0.02417 0.03037 0.05004 0.06645 0.14069 0.15418 0.15660 0.15909 0.15980 0.15987 0.15994 0.15999 0.16000 0.16004 0.16029 0.16055 0.16100 0.16175 0.16380 0.20418 0.21058 0.21935 0.22003 0.22024 0.22591 0.23009 0.23266 0.23664 0.24323 0.24431 0.24882 0.24977 0.25018 0.25149 0.25263 0.25881 0.26204 0.29632 0.33386 0.34997 0.35099 0.35108 0.35113 0.35119 0.35124 0.35191 0.35270 0.35274 0.35282 0.35319 0.35401 0.37244 0.37356 0.38790 0.39879 0.41009 0.41836 0.42164 0.42230 0.42601 0.43345 0.44121 0.45054 0.45172 0.45608 0.45917 0.46078 0.46401 0.46457 0.46485 0.46487 0.46512 0.46713 0.47135 0.47215 0.47599 0.48889 0.50586 0.51854 0.52763 0.53957 0.61950 0.72015 0.75212 1.74154 RFO step: Lambda=-8.18723964D-08. 1 2 0.00135083 0.00000083 0.00000071 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.66557 2.64631 1.88179 2.41284 2.52647 2.62341 2.58886 1.95009 1.92478 2.77750 2.82435 2.75637 2.74199 2.70323 2.72236 2.68959 2.68407 2.77598 2.69988 2.68710 2.69013 2.81595 2.66268 2.07141 2.65746 2.06814 2.63190 2.05718 2.07060 2.07041 2.63884 2.06636 2.68866 2.68877 2.67556 2.06534 2.66617 2.07114 2.66605 2.07089 2.67269 2.07070 2.67285 2.07059 2.07021 1.87345 2.09754 2.04936 2.09076 2.14152 2.12793 2.03148 2.12354 2.04845 2.18983 2.04471 2.07289 2.13481 2.07500 2.14096 2.08097 2.05949 2.06845 2.17500 2.03927 2.14390 2.02776 2.11117 2.05126 2.11528 2.11661 2.10869 2.09526 2.07714 2.11159 2.06788 2.10372 2.08222 2.10983 2.09111 2.11753 2.08671 2.07802 2.11741 2.08563 2.07977 2.11394 2.04376 2.12545 2.11047 2.11133 2.06138 2.05793 2.05115 2.17411 2.04010 2.14137 2.10170 2.05132 2.03995 2.19190 2.11171 2.08675 2.08425 2.11121 2.08764 2.08380 2.09894 2.08948 2.09471 2.09943 2.08906 2.09464 2.08368 2.09972 2.09978 0.00429 3.14131 -0.06512 3.09910 -0.02303 -3.13648 3.12310 0.01504 0.03964 -3.06842 -3.00221 0.10701 0.11556 -3.05839 -2.36621 0.71032 0.79795 -2.40870 -0.02108 3.08664 -3.14101 -0.03328 0.06607 -3.10497 -3.09535 0.01679 3.10455 -0.03003 -0.01542 3.13319 3.04864 -0.06171 -0.05938 3.11345 3.09485 0.02350 0.01755 -3.05379 -3.10759 0.03439 -0.02802 3.11396 0.08041 -3.06617 -3.09454 0.04207 3.10719 -0.02506 -0.00683 -3.13908 -0.01996 3.07486 3.13061 -0.05776 0.00947 3.12126 -3.14111 -0.02931 -0.57601 2.56586 2.57490 -0.56642 0.00650 -3.08855 3.07856 -0.01649 0.01472 -3.09717 -3.12727 0.04403 -3.13807 0.00445 -0.00341 3.13910 -0.00459 -3.13963 3.12723 -0.00782 3.14130 -0.03363 -0.00056 3.10770 3.14115 -0.03575 -0.00017 3.10611 -3.13474 0.00047 0.00594 3.14114 0.00106 3.13216 -3.10725 0.02385 0.00041 3.13158 -3.10594 0.02523 -0.00081 3.14087 -3.13187 0.00981 0.00008 3.14159 -3.13106 0.01045 -0.00003 0.00002 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00038 0.00015 0.00026 -0.00022 -0.00013 -0.00010 0.00000 -0.00024 -0.00057 0.00019 -0.00015 0.00043 0.00030 0.00027 0.00013 0.00003 0.00015 -0.00013 0.00000 0.00002 0.00012 0.00018 0.00027 -0.00016 -0.00036 -0.00032 -0.00053 -0.00012 -0.00024 -0.00023 -0.00035 0.00001 -0.00008 -0.00009 -0.00018 0.00013 0.00006 0.00008 0.00002 -0.00008 0.00003 0.00007 0.00017 -0.00012 0.00006 0.00008 0.00026 0.00004 0.00016 -0.00016 -0.00004 -0.00015 -0.00026 -0.00009 -0.00019 0.00004 -0.00003 -0.00014 -0.00020 0.00012 -0.00003 -0.00001 -0.00015 -0.00008 0.00002 -0.00002 0.00009 0.00000 -0.00010 0.00015 0.00005 -0.00018 0.00005 0.00000 0.00012 -0.00006 0.00000 0.00000 0.00014 0.00000 0.00005 0.00020 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00002 0.00003 0.00005 0.00006 0.00000 0.00011 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00006 -0.00001 -0.00012 0.00013 0.00005 -0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00014 -0.00013 0.00000 -0.00002 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00007 -0.00011 0.00004 0.00001 0.00005 -0.00007 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00005 -0.00014 0.00019 -0.00005 -0.00003 0.00008 0.00000 0.00003 -0.00003 -0.00007 -0.00001 0.00008 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00004 0.00006 -0.00012 0.00006 -0.00005 -0.00008 0.00013 -0.00005 -0.00006 0.00012 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00009 -0.00004 -0.00005 -0.00010 -0.00018 0.00056 0.00056 0.00054 0.00036 -0.00067 -0.00098 0.00121 0.00091 -0.00149 -0.00119 -0.00149 -0.00120 -0.00012 0.00019 -0.00012 0.00019 0.00030 0.00074 0.00001 0.00045 -0.00097 -0.00078 -0.00070 -0.00051 0.00060 0.00067 0.00031 0.00038 0.00101 0.00060 0.00071 0.00030 0.00049 0.00072 0.00019 0.00042 -0.00032 -0.00027 -0.00002 0.00003 -0.00041 -0.00050 0.00002 -0.00006 0.00056 0.00043 0.00038 0.00025 0.00000 0.00017 -0.00014 0.00002 0.00017 0.00022 0.00031 0.00037 0.00070 0.00058 0.00055 0.00042 -0.00018 -0.00034 -0.00040 -0.00056 -0.00016 -0.00022 -0.00022 -0.00027 0.00015 0.00004 0.00008 -0.00004 -0.00003 0.00005 0.00011 0.00019 -0.00003 0.00014 0.00009 0.00026 0.00006 0.00019 -0.00006 0.00007 -0.00030 -0.00037 -0.00018 -0.00026 -0.00006 -0.00015 -0.00022 -0.00032 -0.00001 -0.00016 -0.00013 -0.00029 -0.00001 0.00006 0.00008 0.00015 0.00004 -0.00003 0.00020 0.00013 2.66539 2.64636 1.88179 2.41296 2.52641 2.62341 2.58886 1.95023 1.92478 2.77755 2.82455 2.75632 2.74194 2.70327 2.72240 2.68963 2.68409 2.77600 2.69992 2.68716 2.69013 2.81606 2.66266 2.07139 2.65745 2.06814 2.63186 2.05721 2.07058 2.07039 2.63881 2.06635 2.68867 2.68881 2.67561 2.06534 2.66618 2.07113 2.66606 2.07088 2.67269 2.07070 2.67283 2.07059 2.07021 1.87346 2.09757 2.04932 2.09076 2.14146 2.12793 2.03136 2.12367 2.04850 2.18982 2.04469 2.07289 2.13478 2.07505 2.14110 2.08084 2.05949 2.06842 2.17506 2.03925 2.14392 2.02773 2.11118 2.05133 2.11517 2.11665 2.10870 2.09531 2.07706 2.11161 2.06786 2.10371 2.08226 2.10982 2.09109 2.11748 2.08657 2.07821 2.11736 2.08560 2.07985 2.11393 2.04380 2.12542 2.11040 2.11132 2.06147 2.05796 2.05115 2.17408 2.04011 2.14141 2.10165 2.05138 2.03983 2.19197 2.11167 2.08667 2.08438 2.11116 2.08757 2.08392 2.09890 2.08951 2.09472 2.09940 2.08909 2.09465 2.08377 2.09968 2.09973 0.00419 3.14113 -0.06455 3.09967 -0.02248 -3.13612 3.12243 0.01406 0.04085 -3.06752 -3.00370 0.10582 0.11407 -3.05959 -2.36633 0.71051 0.79783 -2.40851 -0.02078 3.08739 -3.14100 -0.03283 0.06510 -3.10575 -3.09605 0.01628 3.10515 -0.02935 -0.01511 3.13357 3.04965 -0.06111 -0.05868 3.11374 3.09534 0.02422 0.01774 -3.05338 -3.10791 0.03412 -0.02804 3.11400 0.07999 -3.06666 -3.09452 0.04201 3.10775 -0.02463 -0.00645 -3.13883 -0.01996 3.07503 3.13046 -0.05774 0.00964 3.12149 -3.14079 -0.02894 -0.57531 2.56644 2.57545 -0.56599 0.00631 -3.08889 3.07816 -0.01705 0.01456 -3.09739 -3.12749 0.04375 -3.13792 0.00448 -0.00333 3.13907 -0.00461 -3.13959 3.12733 -0.00764 3.14127 -0.03349 -0.00047 3.10795 3.14121 -0.03556 -0.00023 3.10618 -3.13504 0.00010 0.00575 3.14088 0.00101 3.13200 -3.10746 0.02353 0.00041 3.13142 -3.10608 0.02494 -0.00082 3.14092 -3.13179 0.00996 0.00012 3.14156 -3.13086 0.01058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.006950 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952683e-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 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 23 23 24 24 25 25 26 26 27 20 22 42 22 6 11 8 35 36 8 9 10 11 15 10 13 14 22 18 16 17 19 16 28 17 29 20 30 31 32 21 33 23 24 21 34 25 37 26 38 27 39 27 40 41 1.4106 1.4004 0.9958 1.2768 1.337 1.3882 1.37 1.0319 1.0185 1.4698 1.4946 1.4586 1.451 1.4305 1.4406 1.4233 1.4203 1.469 1.4287 1.422 1.4236 1.4901 1.409 1.0961 1.4063 1.0944 1.3927 1.0886 1.0957 1.0956 1.3964 1.0935 1.4228 1.4228 1.4158 1.0929 1.4109 1.096 1.4108 1.0959 1.4143 1.0958 1.4144 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 22 6 8 8 35 4 4 8 10 10 11 5 5 6 6 6 13 7 7 8 4 4 7 16 16 17 9 9 16 9 9 17 7 7 20 12 12 13 12 12 14 11 11 21 12 12 23 1 1 15 18 18 20 2 2 3 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 4 5 5 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 42 11 35 36 36 8 9 9 11 15 15 6 10 10 13 14 14 8 22 22 7 18 18 17 19 19 16 28 28 17 29 29 20 30 30 13 31 31 14 32 32 21 33 33 23 24 24 15 21 21 20 34 34 3 10 10 25 37 37 26 38 38 27 39 39 27 40 40 26 41 41 107.3411 120.18 117.4194 119.792 122.6999 121.9217 116.3953 121.6699 117.3676 125.4683 117.1532 118.7681 122.3157 118.8889 122.6679 119.231 118.0002 118.5132 124.6185 116.8417 122.8367 116.1823 120.9611 117.5286 121.1963 121.273 120.819 120.0497 119.0111 120.9852 118.4807 120.5341 119.3024 120.8845 119.812 121.3255 119.5597 119.0615 121.3187 119.4976 119.162 121.1196 117.099 121.7791 120.9212 120.9702 118.1086 117.9107 117.5221 124.5672 116.8891 122.6914 120.4184 117.532 116.8805 125.5869 120.9923 119.5618 119.4186 120.9637 119.6127 119.393 120.2604 119.7185 120.0183 120.2886 119.6945 120.0141 119.3863 120.3052 120.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 42 42 11 11 6 6 35 35 36 36 4 4 9 9 4 4 8 8 11 11 15 15 10 10 15 15 10 10 11 11 5 5 6 6 6 6 14 14 6 6 13 13 7 7 8 8 4 4 7 7 17 17 19 19 16 16 19 19 16 16 17 17 9 9 28 28 9 9 29 29 7 7 30 30 11 11 33 33 12 12 24 24 12 12 23 23 1 1 15 15 19 19 37 37 19 19 38 38 23 23 39 39 24 24 40 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 22 22 6 6 11 11 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 10 8 9 7 18 6 10 6 10 5 10 5 10 13 14 13 14 8 22 8 22 4 18 4 18 20 30 20 30 7 22 7 22 16 28 16 28 17 29 17 29 2 3 2 3 21 33 21 33 13 31 13 31 14 32 14 32 23 24 23 24 12 31 12 31 12 32 12 32 1 21 1 21 20 34 20 34 25 37 25 37 26 38 26 38 18 34 18 34 27 39 27 39 27 40 27 40 26 41 26 41 25 41 25 0.2456 179.984 -3.7309 177.5655 -1.3193 -179.7069 178.9406 0.8617 2.2712 -175.8077 -172.0142 6.1315 6.6213 -175.233 -135.574 40.6986 45.7189 -138.0085 -1.2077 176.8517 -179.9664 -1.907 3.7857 -177.9016 -177.3504 0.9622 177.8778 -1.7204 -0.8833 179.5185 174.6742 -3.536 -3.4025 178.3874 177.3217 1.3467 1.0056 -174.9694 -178.0517 1.9704 -1.6052 178.4168 4.6069 -175.6783 -177.3042 2.4105 178.0291 -1.4357 -0.3911 -179.8559 -1.1438 176.1766 179.3705 -3.3092 0.5426 178.8351 -179.9721 -1.6796 -33.0028 147.013 147.5307 -32.4534 0.3723 -176.9611 176.3885 -0.9449 0.8431 -177.4549 -179.1794 2.5225 -179.7981 0.2548 -0.1955 179.8573 -0.2627 -179.8878 179.1768 -0.4483 179.9831 -1.9267 -0.0322 178.0579 179.9748 -2.0486 -0.0098 177.9668 -179.6072 0.0269 0.3401 179.9742 0.0608 179.4593 -178.0321 1.3665 0.0236 179.4263 -177.9574 1.4453 -0.0463 179.9585 -179.4431 0.5618 0.0046 179.9997 -179.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 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6.605049 12.961991 5.226161 5.229117 11.465524 2.856222 13.502160 12.858137 11.969934 2.449903 2.450265 1.414328 1.414409 0.000000 8.664154 6.277134 4.913921 3.921353 2.696671 2.796173 5.090569 2.990282 2.188530 4.241491 4.916384 3.449694 1.096141 3.436250 6.434680 2.164481 3.907564 6.143259 4.700493 7.348504 7.279179 4.998396 5.080975 5.883161 6.451464 7.100856 7.351488 0.000000 7.923119 7.355826 6.738078 2.659753 4.570804 2.694194 4.945950 3.982944 2.167406 4.968258 3.893146 3.458642 3.425744 1.094414 6.215970 3.906682 2.176957 4.498134 4.714977 6.543000 5.851557 6.287984 5.903406 5.091779 7.123221 6.465755 7.371052 4.337813 0.000000 2.611741 2.040935 4.072190 4.673637 5.258011 4.982820 2.197742 4.266495 6.470118 2.847146 3.461552 9.344039 7.243836 7.362028 1.088610 8.643795 8.740715 3.927014 10.833192 2.152285 3.456380 2.851969 11.601739 11.655496 13.008009 13.055901 13.688111 6.906153 7.097414 0.000000 10.923113 8.704639 7.163010 5.702084 4.776398 4.721606 7.375620 5.245600 3.446830 6.606021 6.937214 2.181699 2.164679 3.906874 8.762753 1.095715 3.430711 8.004965 2.753929 9.561040 9.277946 7.382509 2.776868 4.056936 4.066716 5.029083 5.040589 2.472925 5.000799 9.313195 0.000000 10.372881 9.524920 8.522257 4.944828 6.036460 4.677621 7.297361 5.878169 3.444108 7.108419 6.279156 2.182384 3.908452 2.163212 8.626252 3.430655 1.095615 6.854805 2.755413 8.983922 8.236261 8.319836 4.065987 2.767931 5.037728 4.061759 5.043245 5.003119 2.496545 9.476428 4.344810 0.000000 4.589072 6.365006 7.083914 2.554073 6.122996 3.890404 3.473419 4.806467 4.774175 4.644155 2.158754 7.011793 5.983935 4.787241 3.931742 6.976272 5.986646 1.093473 8.329237 3.410545 2.180361 6.010334 9.538809 8.593257 10.784105 9.956865 10.979144 6.319892 4.128276 5.019849 7.911463 6.333513 0.000000 2.639100 6.227532 7.692918 4.579271 7.566740 5.788019 3.989466 6.207021 6.979877 5.445187 3.466745 9.461572 8.124390 7.203606 3.461181 9.269688 8.477898 2.189314 10.826537 2.183132 1.092929 6.443543 11.983465 11.146857 13.266368 12.515242 13.517449 8.239904 6.537842 4.333002 10.146561 8.853114 2.562623 0.000000 7.533062 3.791005 1.772303 4.502191 1.031946 3.372595 4.073497 2.060041 3.949666 2.632672 4.780083 6.099293 3.960053 5.142651 5.144161 5.126381 6.078459 6.200128 7.406221 6.432793 6.933493 2.432754 7.681131 8.617560 9.047736 9.855449 10.054231 3.479422 5.549859 5.165485 5.534593 7.022054 6.840231 8.023153 0.000000 8.262303 5.258428 3.525062 3.940432 1.018549 2.615203 4.561638 2.073848 2.522297 3.378218 4.723621 4.323037 2.383579 3.637615 5.891816 3.424787 4.382839 6.109495 5.616477 6.988852 7.137188 3.859446 5.941872 6.828941 7.323309 8.059959 8.282080 2.237723 4.256491 6.212556 3.944856 5.349476 6.479994 8.179327 1.799453 0.000000 12.833063 10.471674 8.713874 7.437646 6.287822 6.449188 9.219346 6.957313 5.046924 8.385998 8.742467 2.748760 4.052909 5.027982 10.641680 2.768041 4.060697 9.789434 2.182699 11.446671 11.114154 9.090581 1.095998 3.436958 2.170447 3.915008 3.438137 4.550567 6.040220 11.189070 2.299435 4.564455 9.609921 11.963950 6.966829 5.302518 0.000000 12.102007 11.341986 10.277144 6.663859 7.725917 6.416145 9.091269 7.641353 5.058007 8.909753 8.018881 2.750705 5.031966 4.056667 10.416548 4.057253 2.768128 8.495925 2.183199 10.717951 9.883070 10.119707 3.437149 1.095870 3.915448 2.170008 3.438096 6.018785 4.554807 11.287611 4.551449 2.278531 7.857499 10.419575 8.709173 6.957910 4.348797 0.000000 15.201562 12.964208 11.183265 9.715922 8.773673 8.830409 11.640396 9.429091 7.376491 10.860749 11.062633 4.706643 6.456479 7.113577 13.065062 5.089028 5.899285 12.008482 3.454400 13.803621 13.367925 11.582495 2.173499 3.915728 1.095769 3.437276 2.179832 6.970086 8.037327 13.649998 4.564494 6.042137 11.705304 14.152829 9.432724 7.780483 2.492536 5.011213 0.000000 14.591351 13.675015 12.435952 9.137582 9.851046 8.805336 11.539031 9.942170 7.383019 11.268433 10.500804 4.706895 7.115267 6.458127 12.882708 5.894699 5.089812 10.981460 3.453936 13.206993 12.365475 12.404008 3.915053 2.173133 3.437175 1.095707 2.179810 8.012341 6.981658 13.730812 6.030384 4.555074 10.317819 12.876655 10.778677 8.985137 5.010710 2.491568 4.346164 0.000000 15.993933 14.396666 12.839549 10.433475 10.298721 9.812673 12.650607 10.700358 8.319320 12.112512 11.820682 5.441864 7.684560 7.684433 14.056290 6.296752 6.299711 12.531509 3.951729 14.587217 13.925045 13.046885 3.443411 3.443684 2.182690 2.182798 1.095506 8.404088 8.424563 14.783256 6.047620 6.050285 12.020598 14.566245 11.097329 9.334453 4.342458 4.342214 2.515334 2.515371 0.000000 5.413300 0.995799 2.294585 6.097342 4.666655 5.738705 3.915620 4.422506 7.007177 3.269124 5.353300 9.677996 7.381920 8.142334 3.726298 8.736829 9.382289 6.325223 11.100181 5.013978 6.210675 1.945229 11.546273 12.180113 12.940044 13.508865 13.865745 6.798342 8.161377 2.890881 9.191664 10.251324 7.358037 7.169525 4.020899 5.669207 10.893400 12.063395 13.378613 14.344871 14.935554 0.000000 0.4777848 0.0712980 0.0627569 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 14279 LenP2D= 44583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1205.20750960326 -1205.24747426867 -0.039964665406 -1205.45536397819 -0.207889709523 -1204.58962333566 0.865740642530 -1205.51997646790 -0.930353132240 -1205.59364914144 -0.073672673540 -1205.60028474946 -0.006635608016 -1205.60076530013 -0.000480550667 -1205.60091043813 -0.000145138005 -1205.60092164463 -0.000011206500 -1205.60087767060 0.000043974028 -1205.60087686757 0.000000803035 -1205.60087831916 -0.000001451586 -1205.60087851354 -0.000000194388 -1205.60087855246 -0.000000038914 -1205.60087855937 -0.000000006916 -1205.60087855959 -0.000000000218 -1205.60087855965 -0.000000000058 -1205.60087855962 0.000000000032 -1205.60087856 19 1.201732268320e+03 -7.180954917052e+03 2.590071354739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 2818572288 MDV= 1798995630 LenX= 1798995630 LenY= 1798905189 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08501881e+00 -1.10801341e+00 -5.67400643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 8 8 7 7 6 6 6 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 1 0.048307952 0.004180176 0.000072707 -0.001254134 0.000056578 -0.030244130 0.011471973 -0.020877531 0.029665977 -0.026185267 -0.004356142 -0.000324597 0.006792017 0.016743230 -0.000767597 -0.004440551 0.054822771 0.000176738 0.014104016 -0.013542319 0.000400623 0.001610904 -0.056289041 0.000982539 -0.009621997 -0.006579879 -0.000048735 -0.001827324 -0.004939039 -0.003305074 0.005797344 0.002940991 0.000605323 0.005933308 -0.000178558 -0.000136855 -0.001630651 -0.001613083 0.011516369 -0.001760562 -0.001874650 -0.011494392 0.025364107 0.001514591 -0.000310298 0.003346359 0.000482465 0.011519490 0.003325921 0.000191783 -0.011385817 0.015705181 0.029957244 -0.000342505 -0.007255134 0.000119543 -0.000001146 -0.043997600 -0.026210750 0.000002908 -0.012684287 0.025640518 -0.000272925 -0.001024615 0.011402506 0.001772422 -0.003438169 -0.012595381 0.000133272 -0.002549920 0.013051700 -0.000149620 -0.006234449 -0.009192953 0.000102686 -0.005591127 0.009396692 -0.000121391 -0.013847610 0.000392124 -0.000037032 0.005056761 0.000270294 0.003465434 0.005114275 0.000217426 -0.003528022 0.001902061 -0.005918182 0.000349920 -0.005173604 0.000446614 0.003205742 -0.005200863 0.000384100 -0.003254152 -0.004838447 0.001215490 0.000013027 0.003269672 0.005055775 -0.000009850 0.001669768 -0.004441187 0.000779340 -0.004882934 0.001658671 0.000026988 0.005090190 -0.003600621 0.000057535 0.005396857 0.003210953 -0.000025177 -0.003578205 -0.005759936 0.000064890 -0.003153358 0.005898586 -0.000075321 -0.006860348 0.000179196 -0.000007101 0.007772486 -0.011460763 0.000927808 0.056289041 0.012614676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.66023074195 -1205.66025673029 -0.000025988340 -1205.66025636706 0.000000363226 -1205.66025685969 -0.000000492628 -1205.66025688219 -0.000000022501 -1205.66025689027 -0.000000008077 -1205.66025689080 -0.000000000530 -1205.66025689082 -0.000000000020 -1205.66025689084 -0.000000000021 -1205.66025689 9 1.199773930712e+03 -7.095061136248e+03 2.548298570225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 2818572288 MDV= 1798995630 LenX= 1798995630 LenY= 1798905189 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.272143 -18.819302 -18.773710 -14.026755 -14.012859 -10.048358 -9.992744 -9.987590 -9.963402 -9.947833 -9.944287 -9.943367 -9.931295 -9.930538 -9.926611 -9.922522 -9.920037 -9.919185 -9.919111 -9.916894 -9.916428 -9.914961 -9.914713 -9.914324 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0.191469 0.200341 0.209737 0.210254 0.214528 0.219000 0.227576 0.232702 0.242364 0.249585 0.254226 0.258002 0.262245 0.264698 0.271667 0.272949 0.276407 0.285595 0.290992 0.296458 0.298533 0.312423 0.319124 0.321569 0.323577 0.327359 0.331532 0.334180 0.338578 0.341333 0.345605 0.349362 0.352868 0.360987 0.361889 0.365932 0.369078 0.371522 0.376992 0.379001 0.379301 0.386590 0.390229 0.392878 0.398176 0.402802 0.409248 0.411241 0.416934 0.418496 0.421520 0.422440 0.428699 0.434562 0.439053 0.441627 0.451409 0.457129 0.461971 0.467682 0.470987 0.485941 0.493723 0.497250 0.502369 0.516882 0.520834 0.524277 0.536613 0.541239 0.553238 0.556705 0.582209 0.587291 0.599021 0.610408 0.612472 0.620844 0.621752 0.629528 0.631241 0.636295 0.646981 0.655843 0.660304 0.665065 0.679715 0.697222 0.703956 0.721885 0.728885 0.759692 0.769185 0.772704 0.775596 0.793404 0.806462 0.821966 0.827971 0.843222 0.875514 0.890299 0.897258 0.904710 0.918740 0.921179 0.925326 0.930678 0.953294 0.957381 0.963214 0.975604 0.985772 0.997471 1.003373 1.019540 1.025977 1.028488 1.050228 1.062928 1.079107 1.104306 1.122372 1.129866 1.135958 1.144709 1.163489 1.169430 1.182900 1.186087 1.196347 1.213858 1.232586 1.243833 1.254469 1.296604 1.308604 1.384861 1.396663 1.438578 1.452465 1.475419 1.477404 1.506510 1.605678 1.734366 1.945614 22.239424 22.355238 22.436382 22.458992 22.518348 22.542841 22.546775 22.558009 22.566398 22.590089 22.615965 22.626156 22.666160 22.671997 22.688233 22.692604 22.713214 22.719205 22.740647 22.763542 22.774944 22.790967 31.493181 31.560432 41.461353 41.540433 52.994550 37.167891 29.115903 29.117258 22.044725 22.044670 15.956708 15.956782 15.955143 15.952762 15.952998 15.954097 15.953761 15.953623 15.954237 15.954203 15.954098 15.953818 15.954258 15.954134 15.953854 15.954155 15.955585 15.955257 15.956272 15.954767 15.954696 15.952331 3.670412 2.485600 2.788911 1.817494 1.966012 1.494343 1.589490 1.530879 1.679675 1.633734 1.706556 1.615285 1.709528 1.621710 1.763064 1.788734 1.691296 1.620719 1.402189 1.664802 1.642199 1.572387 1.492036 1.545489 1.535157 1.338631 1.543539 1.631820 1.915886 1.396658 1.586648 1.519133 1.508957 1.974915 1.367388 1.515385 1.341346 1.420202 1.883579 1.490186 1.254263 1.536789 1.223570 1.523054 1.929409 1.683932 1.059686 1.848149 2.001838 1.544784 1.217780 1.288389 1.577053 2.290100 1.402933 1.554180 2.343398 1.360227 1.232498 2.368012 1.260039 1.138284 1.428442 1.867130 1.488837 1.514234 1.859668 1.553108 1.631083 1.386047 1.619163 1.440065 1.647327 1.884560 1.673411 1.944401 2.551908 1.491131 1.519007 1.199974 1.386617 1.658335 1.544137 1.616706 1.564259 1.418093 1.754742 1.373805 1.307651 1.692012 1.557175 1.418480 1.552881 1.399136 1.823378 1.428932 1.464702 1.352898 1.478931 1.346759 1.063936 1.027204 1.566563 1.349655 1.276460 1.483500 1.757024 1.322593 1.579055 1.279458 1.261457 2.217582 1.673813 1.376271 1.588589 1.318719 1.703479 1.993366 1.594804 1.770764 1.682544 1.375982 1.589362 1.713865 1.848929 1.421621 1.462067 1.480064 1.554850 1.633393 1.728666 1.470476 1.945709 1.861156 1.714036 1.556215 2.036297 1.917805 1.895067 1.706152 1.783130 1.968342 2.078670 2.056850 1.944705 2.154395 1.660806 1.873915 1.944116 2.303747 2.145645 1.891939 1.796636 2.126471 2.029787 1.845371 2.113177 2.205608 1.983534 1.914302 2.024259 2.084332 1.789007 2.300146 1.979476 2.001631 2.637311 2.118980 1.844302 2.102282 2.272398 2.089689 2.272081 2.386500 2.107314 3.097734 2.756324 2.619245 3.072128 2.981333 3.325298 2.452454 2.085542 2.529525 2.412219 2.187039 2.405283 2.616911 2.000523 2.226589 2.303559 2.242476 2.373173 2.413049 2.425774 2.820862 2.491773 2.336951 2.608083 2.730145 2.858673 3.110351 2.762824 2.821534 2.839537 2.970872 2.889189 2.964685 2.977374 2.788315 2.892910 2.942256 3.007463 3.020518 2.849035 2.960148 3.095459 3.048553 2.969887 2.961991 3.095527 2.670979 3.101831 2.853524 3.038452 2.699019 2.797459 2.792348 2.800914 2.717131 2.984866 2.869898 2.798425 2.747109 3.195568 2.680856 2.897574 2.855099 3.187366 3.271371 2.950957 2.969429 4.026059 4.880605 5.199321 6.400466 57.413319 57.408136 57.406367 57.406548 57.408019 57.409255 57.406751 57.402135 57.407905 57.412439 57.404987 57.405276 57.403335 57.397617 57.399550 57.388568 57.402959 57.399319 57.391376 57.383251 57.379213 57.378415 80.072110 80.067646 105.852612 105.840963 135.434508 1.199773930712D+03 PT22186.300S 2017-07-16T13:50:03.000+02:00 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 36 37 38 39 40 41 42 F O O N N C C C 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 H -0.165801 -0.371503 -0.192298 0.056500 -0.685351 -0.198796 0.318659 0.220133 0.321609 0.246825 -0.125353 0.288753 -0.373687 -0.374633 -0.546203 -0.392915 -0.393256 -0.284048 0.287876 0.300460 -0.402342 -0.078177 -0.404125 -0.400258 -0.227054 -0.226521 -0.246093 0.253851 0.253173 0.258352 0.254793 0.254488 0.266663 0.259352 0.327744 0.332390 0.246973 0.253741 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0.12570 0.12797 0.13033 0.13437 0.13681 0.14620 0.15162 0.15415 0.16091 0.16609 0.17306 0.17652 0.17922 0.18916 0.19147 0.20034 0.20974 0.21025 0.21453 0.21900 0.22758 0.23270 0.24236 0.24958 0.25423 0.25800 0.26224 0.26470 0.27167 0.27295 0.27641 0.28560 0.29099 0.29646 0.29853 0.31242 0.31912 0.32157 0.32358 0.32736 0.33153 0.33418 0.33858 0.34133 0.34560 0.34936 0.35287 0.36099 0.36189 0.36593 0.36908 0.37152 0.37699 0.37900 0.37930 0.38659 0.39023 0.39288 0.39818 0.40280 0.40925 0.41124 0.41693 0.41850 0.42152 0.42244 0.42870 0.43456 0.43905 0.44163 0.45141 0.45713 0.46197 0.46768 0.47099 0.48594 0.49372 0.49725 0.50237 0.51688 0.52083 0.52428 0.53661 0.54124 0.55324 0.55670 0.58221 0.58729 0.59902 0.61041 0.61247 0.62084 0.62175 0.62953 0.63124 0.63629 0.64698 0.65584 0.66030 0.66506 0.67971 0.69722 0.70396 0.72189 0.72888 0.75969 0.76918 0.77270 0.77560 0.79340 0.80646 0.82197 0.82797 0.84322 0.87551 0.89030 0.89726 0.90471 0.91874 0.92118 0.92533 0.93068 0.95329 0.95738 0.96321 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13099 0.86133 1.02568 0.91762 1.10203 1.42166 1.39230 0.34854 0.49517 0.50841 1.13235 0.85938 0.95169 0.89578 1.04158 1.13636 1.27175 0.27909 0.36826 0.51841 1.13249 0.85924 0.96503 0.87764 1.24589 1.07869 1.06269 0.43340 0.25822 0.41730 1.15975 0.83023 0.88571 0.77270 1.00056 1.10351 0.82035 0.00906 0.16900 0.26926 1.15909 0.83124 0.81999 0.78725 1.00688 0.99509 1.14323 0.22592 0.20503 0.49099 1.17432 0.81378 0.75917 0.44354 0.91489 0.87486 0.79808 -0.06529 0.15388 0.26073 1.17435 0.81377 0.74994 0.47733 0.92263 0.90267 0.77249 -0.19035 -0.17477 0.19847 1.17442 0.81378 0.76114 0.41445 0.92461 0.87111 0.75578 -0.08582 -0.01362 0.18082 1.17434 0.81385 0.75117 0.44970 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0.13171 0.25055 1.17461 0.81378 0.79712 0.26494 0.78890 0.90840 0.74544 0.06215 0.12761 0.17411 1.17438 0.81401 0.75132 0.55957 0.92308 0.91832 0.77029 0.06651 0.17351 0.24382 1.17438 0.81401 0.75145 0.56020 0.92568 0.91631 0.76955 0.08157 0.15862 0.24288 1.17442 0.81412 0.75469 0.52923 0.92089 0.91786 0.76528 0.03062 0.09364 0.23579 1.17442 0.81412 0.75476 0.52974 0.91878 0.92051 0.76460 0.01500 0.11155 0.23340 1.17442 0.81416 0.75604 0.53275 0.93939 0.89665 0.76453 0.14703 -0.00943 0.22402 0.51594 0.20510 0.51252 0.22744 0.50274 0.16564 0.51602 0.24037 0.51599 0.24333 0.51176 0.21932 0.50939 0.23010 0.46266 0.15308 0.48891 0.16916 0.51702 0.24500 0.51665 0.24323 0.51595 0.25671 0.51590 0.25614 0.51563 0.25255 0.46835 0.14008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N N C C C 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 H -0.203707 -0.454650 -0.330599 -0.020127 -0.664698 -0.127947 0.353476 0.203332 0.337442 0.069839 -0.152042 0.348627 -0.448075 -0.392089 -0.513260 -0.404494 -0.395297 -0.290251 0.341665 0.331535 -0.396507 0.142946 -0.394828 -0.394638 -0.236529 -0.236873 -0.239583 0.278959 0.260036 0.331619 0.243610 0.240676 0.268924 0.260508 0.384268 0.341931 0.237978 0.240123 0.227340 0.227958 0.231826 0.391574 0.00000 -1.44683464e+00 -5.77334964e-01 -4.74268649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6775 -1.4674 -0.1205 3.9613 -149.5550 -143.1087 -157.1226 -6.5523 0.0623 -7.2975 0.3738 6.8201 -7.1938 -6.5523 0.0623 -7.2975 -228.9515 47.3406 15.2993 12.5731 -64.1211 16.5889 21.8349 3.2059 -2.2758 16.4869 -17087.4728 -2485.8708 -363.6995 -625.7825 99.0964 144.0041 144.7006 106.5651 179.3034 -2950.0207 -3220.6464 -494.1486 -117.9874 37.8532 30.3791 0 -1205.6602569 6.237E-9 1.89E-5 0.2778743,5.0705655,-5.3484398,-4.8715112,0.046282,-5.4254976 C01 [X(C22H15F1N2O2)] -1.4468346 -0.577335 -0.0474269 @ 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AuxInfo=1/0/N:27,25,26,23,24,16,17,13,14,21,18,15,19,12,9,20,7,11,10,8,6,22,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:42FOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6;s6;s7s8;s4s7;;s9;s9;s7;s12s13;s12s14;s11;s12;s1s15;s18s20;s2s3s10;s19;s19;s23;s24;s25s26;s13;s14;s15;s16;s17;s18;s21;s5;s5;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131419 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H15FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.24600319999973 0 1 AuxInfo=1/0/N:27,25,26,23,24,16,17,13,14,21,18,15,19,12,9,20,7,11,10,8,6,22,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:42FOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6;s6;s7s8;s4s7;;s9;s9;s7;s12s13;s12s14;s11;s12;s1s15;s18s20;s2s3s10;s19;s19;s23;s24;s25s26;s13;s14;s15;s16;s17;s18;s21;s5;s5;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8918.inp" -scrdir="/scratch/" chk=000131419-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 000131419 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 19 16 16 14 14 12 12 12 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 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000038 0.105087 0.026526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.418123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2141.3283225098 300 708 300 93 93 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:27,25,26,23,24,16,17,13,14,21,18,15,19,12,9,20,7,11,10,8,6,22,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:42FOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6;s6;s7s8;s4s7;;s9;s9;s7;s12s13;s12s14;s11;s12;s1s15;s18s20;s2s3s10;s19;s19;s23;s24;s25s26;s13;s14;s15;s16;s17;s18;s21;s5;s5;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640025 0.000000 6.641115 2.290044 0.000000 5.570863 5.187885 5.143359 0.000000 7.414870 4.240288 2.588610 3.670404 0.000000 6.403385 4.950128 4.342041 1.336950 2.444422 0.000000 3.714756 2.932838 3.774969 2.493424 3.764416 2.847992 0.000000 6.199579 3.741223 2.873537 2.454744 1.369967 1.469787 2.491795 0.000000 7.842946 6.296931 5.316094 2.407869 2.918159 1.494580 4.340519 2.588572 0.000000 4.969012 2.445222 2.443598 2.878323 2.462167 2.506294 1.458608 1.440610 3.887413 0.000000 4.185985 4.377797 4.926909 1.388248 4.177250 2.362368 1.450997 2.813540 3.705256 2.485714 0.000000 10.630591 9.055328 7.740030 5.075681 5.161592 4.370977 7.211817 5.324226 2.877502 6.707274 6.451692 0.000000 8.824290 6.788863 5.491197 3.616978 3.025482 2.560439 5.246017 3.180510 1.423270 4.545916 4.817948 2.467917 0.000000 8.432496 7.392365 6.512207 2.908996 4.124508 2.514844 5.181893 3.763857 1.420347 4.961663 4.268824 2.466830 2.437458 0.000000 2.401790 2.768973 4.399483 3.755934 5.020843 4.271023 1.430491 3.842915 5.759839 2.568125 2.458905 8.623511 6.651940 6.546935 0.000000 10.151177 8.175170 6.758144 4.778122 4.247428 3.847385 6.614015 4.551195 2.462911 5.940623 6.069779 1.421951 1.409028 2.812398 8.024720 0.000000 9.812996 8.677908 7.603831 4.268901 5.081848 3.815542 6.561722 4.971743 2.459989 6.260531 5.644696 1.423554 2.813181 1.406265 7.936667 2.433025 0.000000 3.676612 5.330672 6.230913 2.391386 5.601183 3.630864 2.505915 4.240602 4.791458 3.809269 1.428713 7.322897 5.961096 5.072276 2.839320 7.106817 6.382744 0.000000 12.092137 10.507807 9.097299 6.528866 6.519530 5.861031 8.700705 6.786058 4.367616 8.182631 7.911868 1.490136 3.834745 3.833953 10.110148 2.537225 2.539568 8.720692 0.000000 1.410558 4.097959 5.785809 4.160812 6.196473 5.014627 2.436427 4.921513 6.441426 3.810852 2.775440 9.221787 7.452133 7.026314 1.392743 8.764901 8.406424 2.396446 10.683195 0.000000 2.416611 5.245786 6.616998 3.686722 6.494881 4.817019 2.897316 5.139632 6.090565 4.352448 2.460370 8.695823 7.211160 6.443648 2.486356 8.415260 7.770188 1.396416 10.105246 1.415847 0.000000 5.386615 1.400367 1.276820 4.343911 2.841396 3.829437 2.592295 2.478778 5.065379 1.468983 3.872391 7.748466 5.489040 6.210989 3.123754 6.853800 7.438973 5.090879 9.182807 4.511307 5.376003 0.000000 13.066677 11.052720 9.422941 7.555109 6.912067 6.713808 9.544973 7.420734 5.240564 8.849997 8.911145 2.534504 4.419431 4.954457 10.969431 3.037690 3.773466 9.838734 1.422780 11.663924 11.201714 9.686609 0.000000 12.670661 11.523681 10.266249 7.138846 7.683394 6.695450 9.475911 7.787550 5.245897 9.131737 8.521349 2.535167 4.956528 4.420466 10.848055 3.769885 3.038584 9.140822 1.422839 11.269924 10.536033 10.241663 2.440559 0.000000 14.434298 12.458692 10.797123 8.900041 8.303482 8.103760 10.940720 8.830928 6.621596 10.260536 10.267968 3.832277 5.817558 6.234318 12.363621 4.423174 4.958930 11.144634 2.466202 13.029025 12.519494 11.089474 1.410876 2.820002 0.000000 14.076497 12.878473 11.540737 8.549144 8.955961 8.088384 10.880358 9.141355 6.625633 10.504519 9.931226 3.832443 6.235532 5.818402 12.255884 4.954914 4.424740 10.533099 2.465849 12.677201 11.927110 11.577620 2.819391 1.410812 2.442149 0.000000 14.909639 13.314870 11.788410 9.347072 9.236580 8.717183 11.555482 9.612155 7.223819 11.021492 10.733932 4.346358 6.605233 6.605049 12.961992 5.226161 5.229118 11.465525 2.856223 13.502161 12.858138 11.969934 2.449903 2.450266 1.414327 1.414410 0.000000 8.664154 6.277134 4.913921 3.921353 2.696671 2.796173 5.090569 2.990283 2.188530 4.241491 4.916385 3.449693 1.096140 3.436249 6.434681 2.164481 3.907564 6.143259 4.700493 7.348504 7.279180 4.998396 5.080975 5.883161 6.451464 7.100855 7.351487 0.000000 7.923119 7.355826 6.738077 2.659753 4.570804 2.694193 4.945950 3.982944 2.167405 4.968258 3.893146 3.458641 3.425744 1.094414 6.215970 3.906682 2.176957 4.498134 4.714977 6.543001 5.851557 6.287983 5.903407 5.091779 7.123221 6.465755 7.371053 4.337812 0.000000 2.611741 2.040934 4.072190 4.673637 5.258011 4.982820 2.197742 4.266494 6.470117 2.847146 3.461552 9.344039 7.243837 7.362028 1.088610 8.643795 8.740715 3.927013 10.833192 2.152286 3.456380 2.851969 11.601739 11.655496 13.008009 13.055901 13.688111 6.906153 7.097414 0.000000 10.923113 8.704639 7.163010 5.702085 4.776399 4.721607 7.375621 5.245600 3.446831 6.606021 6.937214 2.181699 2.164679 3.906874 8.762753 1.095716 3.430712 8.004965 2.753929 9.561040 9.277947 7.382509 2.776868 4.056936 4.066717 5.029083 5.040589 2.472925 5.000799 9.313195 0.000000 10.372882 9.524920 8.522257 4.944828 6.036461 4.677621 7.297362 5.878169 3.444109 7.108420 6.279157 2.182383 3.908453 2.163212 8.626253 3.430654 1.095615 6.854805 2.755413 8.983922 8.236262 8.319836 4.065987 2.767931 5.037728 4.061758 5.043245 5.003118 2.496545 9.476428 4.344810 0.000000 4.589072 6.365006 7.083914 2.554072 6.122996 3.890404 3.473420 4.806466 4.774174 4.644155 2.158753 7.011792 5.983934 4.787240 3.931742 6.976271 5.986645 1.093473 8.329237 3.410546 2.180362 6.010333 9.538809 8.593256 10.784105 9.956864 10.979144 6.319892 4.128276 5.019849 7.911463 6.333513 0.000000 2.639100 6.227531 7.692918 4.579271 7.566740 5.788019 3.989467 6.207021 6.979876 5.445187 3.466745 9.461571 8.124391 7.203606 3.461181 9.269689 8.477897 2.189314 10.826537 2.183132 1.092929 6.443544 11.983465 11.146857 13.266369 12.515241 13.517449 8.239905 6.537841 4.333002 10.146561 8.853115 2.562624 0.000000 7.533062 3.791005 1.772302 4.502191 1.031946 3.372595 4.073497 2.060041 3.949666 2.632671 4.780083 6.099293 3.960053 5.142651 5.144161 5.126381 6.078459 6.200128 7.406221 6.432793 6.933493 2.432754 7.681132 8.617560 9.047737 9.855450 10.054231 3.479422 5.549859 5.165485 5.534594 7.022055 6.840231 8.023153 0.000000 8.262303 5.258428 3.525062 3.940431 1.018549 2.615202 4.561637 2.073847 2.522297 3.378218 4.723621 4.323036 2.383579 3.637615 5.891816 3.424787 4.382839 6.109494 5.616477 6.988852 7.137188 3.859446 5.941872 6.828941 7.323309 8.059959 8.282080 2.237723 4.256490 6.212556 3.944856 5.349476 6.479993 8.179326 1.799453 0.000000 12.833063 10.471675 8.713873 7.437647 6.287822 6.449187 9.219346 6.957313 5.046925 8.385998 8.742467 2.748761 4.052908 5.027982 10.641681 2.768041 4.060698 9.789434 2.182699 11.446671 11.114154 9.090581 1.095998 3.436958 2.170448 3.915008 3.438137 4.550567 6.040219 11.189070 2.299435 4.564454 9.609921 11.963950 6.966829 5.302518 0.000000 12.102007 11.341986 10.277143 6.663859 7.725916 6.416145 9.091269 7.641353 5.058007 8.909753 8.018881 2.750705 5.031966 4.056667 10.416548 4.057253 2.768127 8.495924 2.183199 10.717951 9.883070 10.119707 3.437150 1.095870 3.915449 2.170008 3.438096 6.018784 4.554806 11.287610 4.551449 2.278530 7.857498 10.419574 8.709173 6.957910 4.348797 0.000000 15.201562 12.964208 11.183264 9.715922 8.773672 8.830409 11.640396 9.429091 7.376492 10.860749 11.062633 4.706643 6.456478 7.113576 13.065062 5.089027 5.899285 12.008481 3.454399 13.803621 13.367926 11.582494 2.173498 3.915728 1.095768 3.437276 2.179831 6.970085 8.037327 13.649998 4.564494 6.042136 11.705303 14.152829 9.432724 7.780483 2.492536 5.011213 0.000000 14.591351 13.675016 12.435952 9.137583 9.851046 8.805337 11.539031 9.942170 7.383019 11.268434 10.500804 4.706896 7.115267 6.458127 12.882708 5.894699 5.089812 10.981460 3.453937 13.206994 12.365475 12.404008 3.915054 2.173133 3.437175 1.095708 2.179811 8.012341 6.981658 13.730812 6.030384 4.555073 10.317819 12.876655 10.778678 8.985137 5.010711 2.491568 4.346165 0.000000 15.993934 14.396666 12.839548 10.433475 10.298721 9.812673 12.650607 10.700359 8.319320 12.112513 11.820683 5.441865 7.684560 7.684433 14.056291 6.296752 6.299712 12.531509 3.951729 14.587217 13.925046 13.046885 3.443411 3.443684 2.182690 2.182799 1.095506 8.404088 8.424563 14.783256 6.047620 6.050285 12.020598 14.566246 11.097329 9.334453 4.342458 4.342215 2.515334 2.515372 0.000000 5.413300 0.995799 2.294585 6.097342 4.666656 5.738705 3.915620 4.422506 7.007177 3.269124 5.353300 9.677996 7.381921 8.142334 3.726298 8.736830 9.382289 6.325222 11.100181 5.013978 6.210675 1.945230 11.546274 12.180114 12.940045 13.508866 13.865746 6.798343 8.161378 2.890881 9.191665 10.251325 7.358037 7.169525 4.020899 5.669207 10.893400 12.063395 13.378613 14.344871 14.935554 0.000000 C22H15FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:27,25,26,23,24,16,17,13,14,21,18,15,19,12,9,20,7,11,10,8,6,22,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1/rA:42FOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6;s6;s7s8;s4s7;;s9;s9;s7;s12s13;s12s14;s11;s12;s1s15;s18s20;s2s3s10;s19;s19;s23;s24;s25s26;s13;s14;s15;s16;s17;s18;s21;s5;s5;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4777848 0.0712980 0.0627569 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= 18528 NPrTT= 96753 LenC2= 14279 LenP2D= 44583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1205.30185172373 -1205.42170785890 -0.119856135164 -1205.51937266049 -0.097664801589 -1204.67305962552 0.846313034963 -1205.57978972828 -0.906730102753 -1205.65278135267 -0.072991624392 -1205.65919415922 -0.006412806553 -1205.66002859189 -0.000834432671 -1205.66011336907 -0.000084777180 -1205.66014970551 -0.000036336440 -1205.66026506182 -0.000115356313 -1205.66027629277 -0.000011230943 -1205.66026485881 0.000011433962 -1205.66027868750 -0.000013828698 -1205.66027918350 -0.000000495992 -1205.66027918708 -0.000000003584 -1205.66027918740 -0.000000000323 -1205.66027918746 -0.000000000054 -1205.66027918739 0.000000000068 -1205.66027919 19 1.199773856139e+03 -7.095060771395e+03 2.548298313559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.65D+03 2.79D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.36D+02 3.36D+00. 126 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.68D+00 8.48D-02. 126 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.91D-03 2.75D-03. 110 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 5.31D-07 4.12D-05. 24 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 5.26D-11 9.07D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 8.54D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.368 -26.866 282.983 -4.643 -12.550 115.550 954.353 -101.996 653.656 -17.558 -42.020 199.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5928S 2017-07-16T14:14:59.000+02:00 -24.27214 -18.81931 -18.77371 -14.02675 -14.01286 -10.04837 -9.99275 -9.98760 -9.96341 -9.94784 -9.94429 -9.94338 -9.93130 -9.93055 -9.92660 -9.92252 -9.92004 -9.91919 -9.91911 -9.91689 -9.91643 -9.91495 -9.91471 -9.91432 -9.91412 -9.91369 -9.91088 -1.10018 -1.02625 -0.94017 -0.89125 -0.85824 -0.80198 -0.79013 -0.77809 -0.74509 -0.72556 -0.69321 -0.69038 -0.68353 -0.68130 -0.66126 -0.63248 -0.59899 -0.58432 -0.57296 -0.56270 -0.55369 -0.54050 -0.53066 -0.50954 -0.50362 -0.48932 -0.48153 -0.47399 -0.45551 -0.44256 -0.43421 -0.42818 -0.42545 -0.42082 -0.41340 -0.40653 -0.40122 -0.39814 -0.39127 -0.38936 -0.38781 -0.38648 -0.37933 -0.37169 -0.36460 -0.35977 -0.34606 -0.33510 -0.33312 -0.33040 -0.32840 -0.31907 -0.30894 -0.30523 -0.30333 -0.29472 -0.28254 -0.26450 -0.26134 -0.24986 -0.24043 -0.23461 -0.22470 -0.21923 -0.20747 -0.19792 -0.11219 -0.07800 -0.05562 -0.05373 -0.04656 -0.04422 -0.02007 0.00093 0.03342 0.04801 0.05373 0.07127 0.07649 0.08734 0.09470 0.10355 0.11419 0.12050 0.12251 0.12570 0.12797 0.13031 0.13437 0.13681 0.14619 0.15162 0.15414 0.16090 0.16606 0.17307 0.17652 0.17920 0.18913 0.19147 0.20035 0.20974 0.21025 0.21453 0.21900 0.22755 0.23272 0.24230 0.24957 0.25425 0.25800 0.26223 0.26468 0.27166 0.27297 0.27634 0.28561 0.29100 0.29646 0.29852 0.31242 0.31910 0.32157 0.32358 0.32736 0.33152 0.33418 0.33859 0.34132 0.34560 0.34936 0.35287 0.36100 0.36189 0.36593 0.36909 0.37151 0.37700 0.37901 0.37932 0.38664 0.39023 0.39288 0.39818 0.40279 0.40926 0.41121 0.41695 0.41852 0.42152 0.42244 0.42872 0.43460 0.43906 0.44163 0.45142 0.45713 0.46195 0.46768 0.47100 0.48593 0.49367 0.49724 0.50237 0.51689 0.52084 0.52427 0.53661 0.54124 0.55321 0.55671 0.58218 0.58727 0.59900 0.61042 0.61249 0.62084 0.62173 0.62954 0.63124 0.63629 0.64698 0.65585 0.66030 0.66506 0.67972 0.69724 0.70395 0.72187 0.72889 0.75970 0.76917 0.77270 0.77559 0.79341 0.80645 0.82195 0.82796 0.84320 0.87550 0.89032 0.89725 0.90469 0.91873 0.92118 0.92533 0.93068 0.95329 0.95736 0.96320 0.97559 0.98578 0.99746 1.00336 1.01953 1.02598 1.02854 1.05024 1.06293 1.07905 1.10429 1.12238 1.12984 1.13595 1.14467 1.16349 1.16943 1.18289 1.18610 1.19634 1.21382 1.23256 1.24383 1.25448 1.29661 1.30861 1.38486 1.39668 1.43857 1.45243 1.47543 1.47743 1.50650 1.60568 1.73436 1.94561 22.23942 22.35524 22.43638 22.45899 22.51834 22.54284 22.54679 22.55801 22.56640 22.59009 22.61597 22.62615 22.66616 22.67201 22.68823 22.69260 22.71321 22.71921 22.74064 22.76355 22.77494 22.79097 31.49318 31.56042 41.46135 41.54043 52.99455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N N C C C 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 H -0.203700 -0.454627 -0.330568 -0.020096 -0.664619 -0.127888 0.353539 0.203150 0.337528 0.069903 -0.152139 0.348345 -0.448149 -0.392059 -0.513242 -0.404430 -0.395144 -0.290203 0.341568 0.331553 -0.396536 0.142921 -0.394721 -0.394579 -0.236579 -0.236863 -0.239561 0.278960 0.260049 0.331576 0.243607 0.240645 0.268905 0.260513 0.384252 0.341927 0.237958 0.240116 0.227358 0.227952 0.231807 0.391572 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 22 23 24 25 26 27 F O O N N C C C C C C C C C C C C C C C C C C C C C C -0.203700 -0.063056 -0.330568 -0.020096 0.061560 -0.127888 0.353539 0.203150 0.337528 0.069903 -0.152139 0.348345 -0.169189 -0.132010 -0.181666 -0.160823 -0.154499 -0.021298 0.341568 0.331553 -0.136024 0.142921 -0.156763 -0.154462 -0.009221 -0.008911 -0.007754 0.00000 -1.43781628e+00 5.80656823e-01 1.54713726e-01 5.32368104e+02 -2.68658372e+01 2.82983067e+02 -4.64271147e+00 -1.25504913e+01 1.15549537e+02 -2.6236 -0.0006 -0.0003 0.0004 4.5780 5.6060 23.4120 30.0759 36.1478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3949 30.0719 36.1349 53.3427 69.6413 83.9602 100.1724 117.0752 139.1578 153.4588 168.3870 202.5277 215.6313 269.9139 299.8586 313.2658 319.0417 362.4582 375.0710 392.9692 404.0260 408.1486 410.5775 419.5679 439.4809 449.6610 467.9695 497.1929 505.5175 518.1434 556.2612 577.1610 597.3401 602.1095 613.6353 619.7263 625.4576 634.9535 643.1249 694.7564 701.6301 717.1579 729.4941 735.3201 744.0610 769.9321 776.3929 792.1968 810.4728 815.5848 826.7605 850.2366 852.1567 859.3691 873.6188 902.9215 921.7852 959.3799 970.6644 974.5950 981.6798 988.8887 991.4467 995.6535 995.9057 1006.2872 1029.8058 1042.3919 1060.0488 1086.0343 1115.5600 1125.7572 1152.2985 1161.5652 1174.4247 1192.3879 1205.3411 1220.5195 1235.7150 1283.5184 1290.9437 1294.5846 1306.6294 1315.6300 1337.8253 1351.5118 1374.7918 1376.4616 1398.0320 1416.0604 1433.8858 1438.0970 1444.3739 1477.4323 1486.0987 1509.4306 1519.2864 1553.9666 1560.6015 1580.9026 1587.3111 1612.1807 1613.6159 1617.4239 1622.6302 3123.6640 3125.0305 3128.3906 3137.3803 3141.4364 3148.6521 3150.4107 3164.1926 3164.5688 3166.3041 3186.7531 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