Gaussian 09 GINC-KIMIK2075 CBGUSER 000258280 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.1381999999997 0 1 AuxInfo=1/0/N:25,16,23,24,13,14,21,22,9,10,20,7,8,11,12,18,19,6,5,15,17,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42BrOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s2s3;s17;;s18s19;s19;s19;s21;s22;s23s24;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2222.inp" -scrdir="/scratch/" chk=000258280.chk nprocshared=4 mem=3GB #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 000258280 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 79 16 16 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 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 4 17 17 5 6 26 7 8 9 10 11 27 12 28 13 29 14 30 15 31 15 32 16 33 16 34 35 18 20 36 20 21 22 37 23 38 24 39 25 40 25 41 42 1.9128 1.4741 1.3805 1.2122 1.5102 1.5112 1.1216 1.4037 1.4013 1.4043 1.4006 1.3972 1.0904 1.398 1.0932 1.3961 1.0937 1.3985 1.0903 1.3971 1.0909 1.3959 1.0907 1.3995 1.0888 1.3978 1.0887 1.0886 1.4724 1.3412 1.0926 1.4703 1.4047 1.4067 1.1004 1.3975 1.0896 1.396 1.0896 1.3981 1.0894 1.3995 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 2 2 3 17 17 20 20 20 21 18 18 19 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 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 17 5 6 26 6 26 26 7 8 8 9 10 10 11 27 27 12 28 28 13 29 29 14 30 30 15 31 31 15 32 32 16 33 33 16 34 34 11 12 12 14 35 35 3 18 18 20 36 36 21 22 22 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 117.4353 105.4475 106.9954 107.416 114.7073 110.5636 111.2261 118.7383 121.2643 119.9974 118.3905 121.7955 119.8086 120.1412 120.263 119.5951 120.2319 119.5221 120.2451 120.0262 119.8181 120.15 119.9536 120.2277 119.8187 119.0324 120.0714 120.8961 118.9829 120.0614 120.9557 120.0924 119.8724 120.035 120.1788 119.7859 120.0352 119.1566 119.23 121.6134 119.9348 120.0048 120.0602 121.4804 108.7151 129.8032 120.7455 115.5712 123.6793 121.3392 119.086 119.5725 123.9482 120.5479 115.5018 120.0616 120.0471 119.8887 120.06 120.0692 119.869 120.1838 119.8187 119.9975 120.1716 119.8808 119.9475 119.9472 120.0584 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 4 4 2 2 6 6 26 26 2 2 5 5 26 26 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 27 27 5 5 28 28 6 6 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 2 2 3 3 17 17 36 36 21 21 22 22 20 20 22 22 20 20 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 6 26 3 18 7 8 7 8 7 8 9 10 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 16 33 16 33 16 34 16 34 1 12 1 12 1 11 1 11 14 35 14 35 13 35 13 35 20 36 20 36 19 37 19 37 18 37 18 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 146.3809 -91.0775 28.4373 -1.3368 179.0386 -162.9222 17.0977 79.6292 -100.3509 -47.1163 132.9036 87.5841 -91.5712 -155.851 24.9937 -29.4464 151.3983 179.9559 -0.3463 -0.0637 179.6341 -179.7442 -0.0869 0.2759 179.9332 -179.9765 -0.8471 -0.8039 178.3255 179.9808 0.0608 0.8372 -179.0827 -0.1301 179.9273 -179.8298 0.2276 -0.2881 179.7519 -179.943 0.0971 0.2406 -179.9167 -178.8859 0.9568 -0.3091 179.804 179.6112 -0.2757 -179.9262 0.1165 0.0159 -179.9414 -179.8649 0.0923 0.0946 -179.9481 0.2899 -179.8908 -179.5526 0.2667 -0.256 179.9247 179.6306 -0.1887 177.6361 -3.0671 -1.9472 177.3496 179.8891 0.4374 0.6513 -178.8003 35.9253 -144.5978 -144.6284 34.8484 179.6644 0.2596 0.2208 -179.184 179.9068 0.3901 -0.6369 179.8463 0.2476 -179.7914 179.6533 -0.3856 0.5861 -179.5482 -179.8962 -0.0305 -0.302 179.796 179.7371 -0.165 -0.1159 179.7861 -179.9815 -0.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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= 16836 NPrTT= 86052 LenC2= 13808 LenP2D= 42580. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 7.75D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00376 0.00502 0.00813 0.01129 0.01490 0.01612 0.01748 0.01973 0.02036 0.02046 0.02055 0.02064 0.02072 0.02080 0.02089 0.02096 0.02100 0.02102 0.02105 0.02108 0.02109 0.02112 0.02113 0.02116 0.02118 0.02122 0.02125 0.02129 0.02131 0.02136 0.02157 0.02172 0.02198 0.02322 0.02883 0.05413 0.05980 0.06910 0.09094 0.15098 0.15476 0.15824 0.15944 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16010 0.16014 0.16032 0.16170 0.17729 0.19945 0.20684 0.20960 0.21682 0.21994 0.22001 0.22010 0.22092 0.22209 0.22521 0.23114 0.23430 0.23591 0.24349 0.24667 0.25011 0.25574 0.25937 0.28993 0.30207 0.31095 0.31570 0.33340 0.33675 0.34097 0.34484 0.34566 0.34720 0.34744 0.34784 0.34818 0.34859 0.34885 0.34889 0.34916 0.34938 0.34955 0.34968 0.35068 0.36249 0.36722 0.37773 0.41465 0.41703 0.41738 0.41829 0.41892 0.42257 0.44470 0.45149 0.45250 0.45431 0.45644 0.45768 0.45967 0.45985 0.46127 0.46252 0.46396 0.48546 0.51271 0.57360 0.86900 RFO step: Lambda=-1.71227317D-08. 1 2 0.00105177 0.00000091 0.00000029 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.71662 2.84300 2.66570 2.37853 2.88339 2.88349 2.09379 2.68056 2.67267 2.67750 2.67939 2.66643 2.07074 2.67289 2.06533 2.66996 2.07128 2.66643 2.07118 2.66508 2.06656 2.66069 2.06696 2.67157 2.07037 2.67476 2.07068 2.07093 2.78497 2.58712 2.06750 2.77387 2.69540 2.69304 2.07930 2.65997 2.07008 2.66469 2.07284 2.67859 2.07025 2.67204 2.06982 2.07023 2.02593 1.87633 1.89982 1.85573 2.01109 1.91751 1.89706 2.07566 2.13319 2.07320 2.08602 2.11444 2.08225 2.11314 2.09191 2.07812 2.10994 2.08307 2.09014 2.10115 2.08239 2.09947 2.10029 2.08682 2.09607 2.07489 2.10256 2.10574 2.07793 2.10088 2.10437 2.09567 2.09197 2.09555 2.09695 2.09247 2.09377 2.08123 2.08470 2.11725 2.09005 2.09699 2.09614 2.14865 1.91704 2.21748 2.10114 2.03038 2.15166 2.15045 2.06719 2.06554 2.22421 2.02730 2.03168 2.10534 2.09356 2.08428 2.11228 2.07801 2.09290 2.10041 2.09160 2.09118 2.09337 2.09369 2.09613 2.08943 2.09587 2.09789 2.52252 -1.57123 0.46959 -0.05166 3.09748 2.99297 -0.20041 0.87165 -2.32173 -1.27786 1.81195 1.72281 -1.38535 -2.45180 0.72322 -0.29148 2.88354 3.09040 -0.05768 -0.00120 3.13390 -3.09413 0.05508 -0.00426 -3.13823 -3.11360 0.00774 -0.00481 3.11653 3.10867 -0.03587 0.00043 3.13907 0.00444 -3.14000 -3.13071 0.00803 0.00633 -3.13732 3.14028 -0.00337 0.00466 -3.14030 -3.11649 0.02174 0.00411 -3.13938 -3.13451 0.00519 3.13711 -0.00231 -0.00163 -3.14105 3.14076 -0.00300 0.00123 3.14065 -0.00009 3.14090 -3.13831 0.00267 -0.00428 3.13792 3.13920 -0.00178 3.11199 -0.03148 -0.02169 3.11803 -3.14031 0.00047 0.00329 -3.13911 -0.01100 3.13141 3.13048 -0.01030 3.14035 -0.00305 -0.00113 3.13866 -3.14010 0.00126 0.00138 -3.14045 0.00010 3.14121 -3.13970 0.00141 -0.00060 3.14115 3.14122 -0.00021 0.00070 -3.14132 -3.14040 0.00076 -0.00045 3.14157 3.14098 -0.00018 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00006 0.00010 0.00014 -0.00003 -0.00001 -0.00009 -0.00006 -0.00058 -0.00060 -0.00046 -0.00048 0.00002 -0.00001 -0.00010 -0.00012 0.00000 -0.00004 0.00012 0.00007 0.00004 -0.00001 0.00006 0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00005 0.00006 0.00001 0.00001 0.00007 -0.00002 0.00003 -0.00003 0.00023 -0.00010 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 0.00007 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00020 0.00005 -0.00001 -0.00004 0.00013 0.00007 -0.00007 0.00004 0.00004 0.00007 -0.00006 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00005 0.00009 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00123 0.00108 0.00118 -0.00039 -0.00041 0.00005 0.00030 0.00016 0.00042 -0.00001 0.00025 0.00108 0.00097 0.00082 0.00072 0.00102 0.00092 0.00021 0.00012 -0.00004 -0.00013 -0.00021 -0.00031 0.00004 -0.00006 -0.00016 -0.00022 -0.00006 -0.00012 0.00013 0.00020 0.00003 0.00009 0.00001 0.00006 0.00010 0.00015 -0.00002 -0.00003 0.00008 0.00006 0.00006 0.00003 0.00011 0.00008 0.00001 0.00003 -0.00005 -0.00003 -0.00003 0.00001 -0.00008 -0.00004 0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00005 -0.00004 -0.00007 0.00015 0.00014 0.00012 0.00011 -0.00017 -0.00016 -0.00016 -0.00015 -0.00075 -0.00076 -0.00066 -0.00068 -0.00001 -0.00008 -0.00009 -0.00017 0.00004 -0.00002 0.00012 0.00006 0.00002 -0.00003 0.00010 0.00004 -0.00007 -0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00008 0.00003 0.00000 0.00005 -0.00003 0.00001 3.71660 2.84322 2.66560 2.37850 2.88335 2.88349 2.09376 2.68054 2.67266 2.67745 2.67946 2.66647 2.07074 2.67285 2.06533 2.67000 2.07128 2.66639 2.07118 2.66507 2.06656 2.66073 2.06696 2.67153 2.07037 2.67480 2.07068 2.07093 2.78505 2.58713 2.06749 2.77391 2.69540 2.69303 2.07929 2.65997 2.07007 2.66470 2.07283 2.67859 2.07025 2.67204 2.06982 2.07023 2.02598 1.87612 1.89987 1.85572 2.01105 1.91764 1.89713 2.07559 2.13323 2.07325 2.08610 2.11437 2.08224 2.11313 2.09195 2.07809 2.10990 2.08303 2.09024 2.10116 2.08241 2.09944 2.10030 2.08678 2.09611 2.07487 2.10253 2.10578 2.07797 2.10089 2.10433 2.09566 2.09196 2.09556 2.09694 2.09250 2.09375 2.08129 2.08466 2.11724 2.09006 2.09699 2.09614 2.14870 1.91700 2.21746 2.10116 2.03034 2.15168 2.15045 2.06719 2.06554 2.22422 2.02730 2.03167 2.10534 2.09357 2.08427 2.11228 2.07801 2.09290 2.10041 2.09159 2.09119 2.09337 2.09371 2.09610 2.08943 2.09589 2.09787 2.52375 -1.57016 0.47077 -0.05204 3.09707 2.99302 -0.20011 0.87181 -2.32131 -1.27786 1.81220 1.72389 -1.38438 -2.45098 0.72393 -0.29045 2.88446 3.09061 -0.05756 -0.00124 3.13377 -3.09434 0.05477 -0.00421 -3.13829 -3.11377 0.00752 -0.00488 3.11641 3.10881 -0.03567 0.00046 3.13917 0.00445 -3.13994 -3.13061 0.00818 0.00631 -3.13735 3.14035 -0.00331 0.00471 -3.14027 -3.11638 0.02182 0.00412 -3.13934 -3.13456 0.00516 3.13708 -0.00230 -0.00171 -3.14109 3.14080 -0.00301 0.00128 3.14066 -0.00010 3.14091 -3.13830 0.00271 -0.00430 3.13787 3.13916 -0.00185 3.11214 -0.03134 -0.02156 3.11815 -3.14048 0.00032 0.00313 -3.13926 -0.01175 3.13065 3.12981 -0.01098 3.14034 -0.00313 -0.00122 3.13850 -3.14006 0.00124 0.00150 -3.14038 0.00012 3.14117 -3.13960 0.00145 -0.00068 3.14111 3.14121 -0.00019 0.00073 -3.14134 -3.14032 0.00079 -0.00045 -3.14156 3.14094 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.005983 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.387153e-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 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 4 17 17 5 6 26 7 8 9 10 11 27 12 28 13 29 14 30 15 31 15 32 16 33 16 34 35 18 20 36 20 21 22 37 23 38 24 39 25 40 25 41 42 1.9668 1.5044 1.4106 1.2587 1.5258 1.5259 1.108 1.4185 1.4143 1.4169 1.4179 1.411 1.0958 1.4144 1.0929 1.4129 1.0961 1.411 1.096 1.4103 1.0936 1.408 1.0938 1.4137 1.0956 1.4154 1.0958 1.0959 1.4737 1.369 1.0941 1.4679 1.4263 1.4251 1.1003 1.4076 1.0954 1.4101 1.0969 1.4175 1.0955 1.414 1.0953 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|-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 4 2 2 2 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 2 2 3 17 17 20 20 20 21 18 18 19 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 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 17 5 6 26 6 26 26 7 8 8 9 10 10 11 27 27 12 28 28 13 29 29 14 30 30 15 31 31 15 32 32 16 33 33 16 34 34 11 12 12 14 35 35 3 18 18 20 36 36 21 22 22 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 116.0774 107.5056 108.8519 106.3255 115.227 109.8653 108.6936 118.9267 122.2228 118.7856 119.5203 121.1483 119.304 121.0738 119.8575 119.0677 120.8908 119.3513 119.7564 120.3872 119.312 120.2906 120.338 119.566 120.0958 118.8823 120.4677 120.6498 119.0566 120.3716 120.5717 120.0728 119.861 120.066 120.1461 119.8897 119.9642 119.2458 119.4444 121.3097 119.7509 120.149 120.1001 123.1084 109.838 127.052 120.3865 116.3323 123.2811 123.2117 118.4415 118.3468 127.4378 116.1557 116.4064 120.6271 119.9521 119.4207 121.0248 119.0611 119.9141 120.3446 119.8397 119.8157 119.9413 119.9596 120.0992 119.7155 120.0843 120.2003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 4 4 2 2 6 6 26 26 2 2 5 5 26 26 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 27 27 5 5 28 28 6 6 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 2 2 3 3 17 17 36 36 21 21 22 22 20 20 22 22 20 20 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 6 26 3 18 7 8 7 8 7 8 9 10 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 16 33 16 33 16 34 16 34 1 12 1 12 1 11 1 11 14 35 14 35 13 35 13 35 20 36 20 36 19 37 19 37 18 37 18 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 144.5296 -90.025 26.9057 -2.9598 177.4724 171.4846 -11.4826 49.9418 -133.0254 -73.2157 103.8171 98.71 -79.3749 -140.4779 41.4372 -16.7003 165.2148 177.067 -3.3051 -0.069 179.559 -177.2807 3.1557 -0.2438 -179.8074 -178.3964 0.4436 -0.2758 178.5642 178.1139 -2.0553 0.0249 179.8557 0.2543 -179.9088 -179.3765 0.4603 0.3628 -179.755 179.9247 -0.1931 0.2667 -179.9257 -178.5619 1.2456 0.2354 -179.8729 -179.5945 0.2972 179.7433 -0.1323 -0.0932 -179.9688 179.9525 -0.1721 0.0706 179.9459 -0.005 179.9603 -179.8121 0.1532 -0.2452 179.7894 179.8632 -0.1022 178.3038 -1.8034 -1.2426 178.6501 -179.9264 0.0271 0.1886 -179.8579 -0.6301 179.4165 179.363 -0.5903 179.9287 -0.1747 -0.0645 179.8322 -179.9144 0.0722 0.0791 -179.9343 0.0057 179.9778 -179.8915 0.0806 -0.0346 179.9747 179.9789 -0.0118 0.0403 -179.9845 -179.9318 0.0434 -0.0259 -180.0011 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.1381999999997 AuxInfo=1/0/N:25,16,23,24,13,14,21,22,9,10,20,7,8,11,12,18,19,6,5,15,17,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42BrOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s2s3;s17;;s18s19;s19;s19;s21;s22;s23s24;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.766798 0.000000 8.553358 2.263376 0.000000 6.202690 1.474061 2.706775 0.000000 4.692796 2.374727 4.031051 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3.366054 2.542906 3.783203 1.416871 4.103827 5.033616 0.000000 6.991726 3.224852 4.654367 2.564534 3.054851 1.417873 3.357190 4.050942 2.446307 0.000000 2.926996 4.902227 6.423307 3.845749 2.463577 4.433607 1.411015 2.827988 5.495980 4.495887 0.000000 2.927970 4.166584 6.042540 3.872482 2.460688 4.943388 2.823701 1.414432 6.227326 5.036955 2.456645 0.000000 9.245711 4.587112 4.577450 3.846801 4.958524 2.455405 5.098797 6.213632 1.412883 2.825594 6.417951 7.341866 0.000000 8.087280 4.470445 5.590414 3.859113 4.426753 2.454051 4.520236 5.446241 2.824111 1.411013 5.586439 6.362321 2.447041 0.000000 1.966753 5.040670 6.779454 4.348898 2.824426 5.195233 2.429456 2.432578 6.401936 5.206314 1.410301 1.407976 7.412275 6.408064 0.000000 9.151481 5.035266 5.562870 4.363449 5.221344 2.838020 5.274886 6.388475 2.448819 2.449566 6.459665 7.402627 1.413734 1.415422 7.417847 0.000000 8.175742 1.410628 1.258665 2.473666 3.660664 3.247139 4.921111 3.971953 3.647418 4.233532 6.105829 5.366873 4.835916 5.288202 6.272526 5.545211 0.000000 8.933297 2.360678 2.447759 3.755847 4.738830 4.449490 6.099141 4.699797 4.904163 5.174587 7.172328 6.020071 5.935364 6.156082 7.120539 6.495154 1.473745 0.000000 11.199943 4.903911 4.395985 6.281429 7.252656 6.879253 8.625345 7.060286 7.117327 7.552862 9.655841 8.278951 7.978521 8.364396 9.485430 8.564435 3.870279 2.544047 0.000000 10.179839 3.644726 2.930061 4.927320 5.995056 5.553994 7.326641 5.973965 5.754263 6.365691 8.424629 7.272343 6.707901 7.234641 8.383236 7.392353 2.467259 1.369046 1.467869 0.000000 11.151128 5.272194 5.353479 6.752574 7.539299 7.346060 8.946016 7.148132 7.790649 7.794926 9.865320 8.257969 8.612310 8.610852 9.543250 8.996604 4.553054 3.083227 1.426342 2.546105 0.000000 12.458907 6.121595 5.182453 7.407856 8.457588 7.971639 9.798202 8.328542 8.025098 8.740024 10.864748 9.552969 8.834125 9.483491 10.737716 9.531506 4.938457 3.788074 1.425098 2.485575 2.448594 0.000000 12.335503 6.668828 6.709359 8.154773 8.905313 8.725083 10.316082 8.440925 9.150460 9.117392 11.194520 9.481766 9.914033 9.878066 10.802398 10.259335 5.954345 4.487747 2.461996 3.825931 1.407595 2.820413 0.000000 13.531950 7.362492 6.577868 8.708735 9.698412 9.261495 11.066476 9.464575 9.354503 9.940848 12.087578 10.631621 10.110811 10.650596 11.873752 10.734801 6.258118 5.002758 2.467938 3.791220 2.829500 1.410093 2.448571 0.000000 13.479117 7.600862 7.240007 9.040961 9.901253 9.599800 11.303973 9.518279 9.862472 10.113333 12.241552 10.603532 10.604437 10.832809 11.907124 11.069748 6.690177 5.288360 2.850340 4.317284 2.450803 2.444998 1.417451 1.413983 0.000000 6.736485 2.104307 2.313619 1.107984 2.169038 2.153988 2.929178 3.189005 2.606669 3.445559 4.223849 4.412196 4.013281 4.601207 4.808718 4.829650 2.503438 3.940536 6.340767 4.909665 7.012394 7.321098 8.416359 8.678924 9.166888 0.000000 5.093358 4.166965 5.217393 2.730131 2.181867 2.817241 1.095790 3.433935 3.559749 3.176742 2.166590 3.919435 4.415656 4.114784 3.419947 4.653288 5.179894 6.478956 9.006887 7.643715 9.437234 10.116187 10.829812 11.429618 11.756854 2.952772 0.000000 5.102630 2.348931 4.322637 2.784901 2.170278 4.041212 3.428524 1.092925 5.265581 4.382453 3.920910 2.174759 6.471100 5.772519 3.424002 6.687022 3.427299 3.875996 6.112308 5.131539 6.124349 7.405057 7.391267 8.486035 8.483848 3.389538 4.337630 0.000000 8.644976 3.505465 2.790178 2.730797 4.068151 2.174737 4.450107 5.282667 1.096073 3.437123 5.848081 6.511087 2.181701 3.919984 6.730252 3.443639 3.430638 4.770813 6.865405 5.449004 7.707476 7.643905 9.067538 9.017289 9.659447 2.343650 3.925089 5.454329 0.000000 6.240183 3.251643 5.122402 2.770762 2.774092 2.178349 3.134915 3.476002 3.438758 1.096020 4.041919 4.310277 3.921606 2.177887 4.535651 3.443140 4.484401 5.274120 7.669318 6.565932 7.739718 8.949217 9.033381 10.092183 10.133785 3.809585 3.272668 3.834663 4.340550 0.000000 3.029539 5.888957 7.282771 4.715485 3.454303 5.105789 2.179835 3.921562 6.031760 5.096963 1.093574 3.447133 6.817944 6.008698 2.181128 6.810240 7.063077 8.190480 10.691274 9.429175 10.931250 11.880904 12.268522 13.124774 13.306431 5.009625 2.497954 5.014485 6.397323 4.719903 0.000000 3.030806 4.782358 6.681408 4.754509 3.451026 5.876887 3.917488 2.182070 7.181212 5.925799 3.447163 1.093789 8.306705 7.247306 2.178380 8.338470 5.906033 6.338228 8.401446 7.542480 8.241140 9.681889 9.371006 10.662879 10.526516 5.289793 5.013211 2.509900 7.445967 5.123275 4.350115 0.000000 10.196016 5.426088 4.994399 4.718569 5.897683 3.446052 5.999526 7.175872 2.176695 3.921185 7.321970 8.321273 1.095594 3.441177 8.367681 2.179664 5.456428 6.539886 8.394844 7.140619 9.144783 9.106563 10.412360 10.382284 10.983764 4.692879 5.237845 7.411955 2.511306 5.017195 7.663345 9.295944 0.000000 8.264906 5.252128 6.577467 4.738002 5.092438 3.445461 5.110763 5.968207 3.919865 2.175455 5.990985 6.739377 3.440371 1.095756 6.736590 2.180224 6.158709 6.894758 9.039389 8.004066 9.144258 10.202834 10.353341 11.302289 11.374639 5.571138 4.783660 6.306157 5.015707 2.506665 6.347987 7.561013 4.347465 0.000000 10.042503 6.092084 6.535680 5.459305 6.287434 3.933909 6.263232 7.443392 3.442482 3.442354 7.385614 8.415753 2.180799 2.181796 8.375397 1.095890 6.547636 7.426698 9.366495 8.256230 9.781931 10.282473 10.992559 11.443461 11.773341 5.903680 5.590321 7.745110 4.350523 4.348278 7.649598 9.345804 2.513035 2.512310 0.000000 8.583493 2.462509 3.365188 3.965208 4.700548 4.646764 6.097150 4.433874 5.344879 5.103038 7.052328 5.665435 6.319950 6.111820 6.851591 6.661153 2.190743 1.094074 2.872711 2.171440 2.873572 4.269365 4.243359 5.293298 5.286447 4.402986 6.597875 3.509027 5.405880 4.997116 8.102897 5.867648 7.042627 6.710330 7.582127 0.000000 10.558296 3.986113 2.563589 5.037327 6.227516 5.624868 7.469911 6.383771 5.585503 6.612187 8.634319 7.710020 6.540590 7.432465 8.721766 7.405198 2.614976 2.100726 2.191333 1.100317 3.499510 2.649510 4.653257 4.058152 4.881396 4.792946 7.670798 5.654549 5.092471 6.957475 9.587000 8.072720 6.831539 8.296893 8.253723 3.105313 0.000000 10.298018 4.687804 5.237793 6.190774 6.846307 6.788927 8.250407 6.372920 7.400872 7.102803 9.105408 7.433412 8.232317 7.960023 8.729121 8.491484 4.242383 2.804762 2.189667 2.791246 1.095438 3.446271 2.167063 3.924885 3.438942 6.596009 8.800612 5.342730 7.442832 6.933394 10.176214 7.388822 8.873978 8.423027 9.299400 2.226293 3.872651 0.000000 12.674558 6.245922 4.905446 7.389700 8.529611 7.931099 9.807763 8.537072 7.818828 8.832337 10.929194 9.799559 8.626304 9.550119 10.908422 9.459815 4.934750 4.046176 2.180070 2.677648 3.441842 1.096899 3.917308 2.175836 3.438882 7.151855 10.037929 7.692231 7.309558 9.151058 11.905578 10.014494 8.789957 10.350369 10.202528 4.752481 2.368848 4.353522 0.000000 12.462404 7.176506 7.508289 8.679267 9.308247 9.237234 10.714073 8.735045 9.774937 9.489904 11.509619 9.679976 10.510070 10.239930 11.025504 10.731228 6.637671 5.166376 3.452695 4.714011 2.171657 3.915943 1.095531 3.440641 2.180265 9.046793 11.287792 7.672547 9.786274 9.300837 12.589057 9.478387 11.073613 10.616341 11.446116 4.714164 5.624450 2.490807 5.012839 0.000000 14.496174 8.289173 7.293782 9.582516 10.617999 10.117395 11.965140 10.428588 10.107134 10.854856 13.010205 11.604703 10.833071 11.528932 12.829011 11.523050 7.111986 5.943276 3.457497 4.659991 3.924801 2.175004 3.442902 1.095303 2.180004 9.471969 12.288066 9.468587 9.698361 11.062023 14.034013 11.649202 11.018575 12.210504 12.201281 6.321303 4.731460 5.020187 2.504100 4.347787 0.000000 14.407736 8.662816 8.334396 10.114348 10.945271 10.662904 12.353037 10.514564 10.931716 11.134060 13.263121 11.558308 11.641677 11.826479 12.883272 12.072977 7.779572 6.367428 3.945856 5.412744 3.442014 3.438915 2.183147 2.181267 1.095520 10.256353 12.824737 9.464544 10.741309 11.128908 14.334347 11.425939 12.010486 12.328897 12.746735 6.310686 5.955724 4.340143 4.345340 2.511318 2.514349 0.000000 0.2194472 0.0671593 0.0544881 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= 270 271 271 271 271 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 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= 16836 NPrTT= 86052 LenC2= 13616 LenP2D= 41989. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 7.65D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1010.64940645918 -1010.69978868783 -0.050382228656 -1010.88526676043 -0.185478072592 -1010.18992218861 0.695344571817 -1010.96099841985 -0.771076231245 -1011.02236449833 -0.061366078476 -1011.02481616264 -0.002451664308 -1011.02495815942 -0.000141996779 -1011.02501222653 -0.000054067113 -1011.02501845995 -0.000006233420 -1011.02501854834 -0.000000088387 -1011.02501859441 -0.000000046078 -1011.02501859792 -0.000000003504 -1011.02501859856 -0.000000000644 -1011.02501859869 -0.000000000130 -1011.02501859868 0.000000000013 -1011.02501860 16 9.981817076775e+02 -6.082909957157e+03 2.206084589188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265729 IEndB= 265729 NGot= 402653184 MDV= 402485606 LenX= 402485606 LenY= 402403940 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. 1.08092118e+00 3.64341412e-01 4.25224644e-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 35 8 8 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 1 1 -0.012456636 -0.014649138 0.004526346 0.000387450 -0.011707596 0.016073291 0.002592347 0.037256813 -0.059180595 -0.002218202 -0.004743730 -0.007366308 0.003924654 0.006941653 -0.006283086 -0.002384891 -0.002561434 -0.009201735 -0.000265485 0.003480693 -0.002187513 0.007787717 0.000624398 0.004547754 0.003584370 0.002060290 -0.009250783 -0.002880832 -0.006086316 0.005370684 -0.009898735 0.001659767 -0.005536837 0.003567404 -0.006302439 0.006715445 0.003540801 0.008516982 -0.003683472 -0.003627476 -0.001393199 0.008879842 0.000628930 0.000516107 0.000108614 -0.001566244 0.009860817 0.004255307 0.008771987 -0.029091145 0.042364963 -0.019839923 -0.001992721 0.002762403 -0.010840213 0.005495201 -0.006873744 0.023700096 0.002837660 -0.007233461 -0.003899746 -0.006118107 0.005208165 0.002730138 0.004153172 -0.005190508 -0.002168644 -0.009402532 0.005290815 0.008567333 0.006996625 -0.001053460 0.010522675 -0.002762865 0.004051087 -0.000936494 0.001706105 0.009218083 -0.000831270 0.002515113 -0.002516502 -0.000694342 -0.000358165 -0.000858905 -0.000454686 -0.000966229 -0.001279470 -0.001700904 -0.002925078 0.000607059 -0.002020090 -0.001035091 -0.000487208 -0.000340278 -0.001977218 0.001373830 0.001295741 0.004037555 -0.002017479 -0.002268713 0.000339966 0.004229182 -0.001120440 0.004420394 0.002184725 0.002011001 -0.000314786 0.000979291 -0.004622236 0.002598267 0.001861212 -0.003301813 -0.002284598 -0.000767621 -0.001133710 0.003677592 -0.002387842 0.000424817 -0.003900316 0.001707948 0.003469809 0.002397711 -0.000326875 0.003964732 -0.001520180 0.001367358 0.059180595 0.009578971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.04104663711 -1011.04107618723 -0.000029550115 -1011.04107620339 -0.000000016157 -1011.04107626968 -0.000000066291 -1011.04107631693 -0.000000047252 -1011.04107632300 -0.000000006072 -1011.04107632315 -0.000000000153 -1011.04107632318 -0.000000000025 -1011.04107632318 -0.000000000004 -1011.04107632 9 9.970109120039e+02 -6.021621752592e+03 2.176147737905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265729 IEndB= 265729 NGot= 402653184 MDV= 402485606 LenX= 402485606 LenY= 402403940 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. (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 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 -18.806833 -18.758916 -10.029378 -9.973037 -9.964315 -9.934893 -9.933370 -9.929186 -9.924380 -9.923477 -9.923311 -9.923276 -9.923180 -9.922880 -9.922560 -9.922095 -9.920632 -9.919478 -9.916951 -9.912111 -9.910807 -9.910293 -9.909769 -9.908827 -1.003508 -0.928673 -0.804090 -0.796766 -0.784101 -0.755361 -0.742316 -0.718067 -0.692377 -0.691335 -0.685284 -0.679527 -0.674194 -0.631771 -0.594594 -0.568685 -0.562605 -0.553761 -0.544696 -0.544064 -0.519788 -0.496090 -0.478119 -0.475282 -0.463863 -0.455776 -0.429132 -0.425052 -0.421680 -0.416671 -0.412116 -0.404608 -0.400541 -0.394583 -0.389975 -0.388518 -0.385588 -0.378231 -0.370818 -0.369835 -0.349113 -0.348770 -0.343592 -0.330994 -0.325734 -0.322208 -0.320261 -0.314611 -0.312325 -0.307521 -0.297270 -0.284115 -0.275089 -0.259056 -0.253898 -0.243212 -0.240863 -0.235515 -0.229898 -0.228979 -0.219886 -0.214615 -0.108322 -0.054723 -0.053322 -0.051259 -0.050022 -0.045826 -0.039137 -0.031155 0.027777 0.044803 0.051093 0.057012 0.059518 0.080855 0.081596 0.092701 0.094562 0.097043 0.098420 0.104635 0.108662 0.119888 0.122180 0.127792 0.129289 0.135295 0.143223 0.148654 0.151271 0.155392 0.157013 0.163328 0.171539 0.175677 0.180637 0.190834 0.194452 0.203238 0.209217 0.215908 0.220653 0.223364 0.234173 0.243380 0.248755 0.250864 0.257258 0.263096 0.270658 0.273422 0.276733 0.280879 0.286329 0.292471 0.294283 0.299864 0.303385 0.308520 0.311514 0.319025 0.323902 0.327724 0.332004 0.334917 0.340682 0.344109 0.347376 0.348026 0.351217 0.354792 0.362523 0.364897 0.365313 0.367455 0.373368 0.381650 0.384002 0.388052 0.394805 0.396852 0.398612 0.403110 0.408887 0.411887 0.414760 0.419560 0.424159 0.424823 0.427985 0.432176 0.435327 0.439437 0.445978 0.447741 0.454142 0.457337 0.472155 0.473447 0.485602 0.486987 0.493057 0.515658 0.521665 0.533948 0.537693 0.538704 0.550845 0.557351 0.573728 0.591476 0.598468 0.608645 0.609915 0.622487 0.624839 0.641482 0.647638 0.650980 0.664450 0.680851 0.697300 0.704956 0.712808 0.720559 0.745168 0.749264 0.750860 0.777512 0.789166 0.812704 0.823192 0.853791 0.859501 0.885952 0.889978 0.900131 0.906070 0.915342 0.923131 0.933667 0.940889 0.955815 0.962331 0.972873 0.978031 0.987653 1.006570 1.023081 1.037967 1.042811 1.045612 1.056808 1.084662 1.114259 1.115826 1.122582 1.154531 1.172539 1.178683 1.185019 1.235924 1.250368 1.277825 1.295590 1.319310 1.349528 1.361663 1.373908 1.436092 1.463601 1.474098 1.500989 1.703956 1.809862 7.477493 22.255113 22.295900 22.369219 22.425909 22.497057 22.518846 22.537832 22.549341 22.552700 22.561183 22.584597 22.617726 22.639706 22.643591 22.672066 22.677724 22.684587 22.696433 22.731722 22.762835 22.771760 22.775128 41.523923 41.569014 29.115407 29.117089 15.956897 15.957456 15.957348 15.955040 15.954094 15.954339 15.956076 15.954269 15.953449 15.954933 15.954725 15.955745 15.954788 15.955783 15.954537 15.954327 15.954404 15.956085 15.955616 15.955732 15.954440 15.954536 2.467625 2.785443 1.404966 1.493938 1.473869 1.100849 1.519203 1.414704 1.606851 1.613793 1.664839 1.593749 1.572400 1.690846 1.611734 1.464649 1.443395 1.437696 1.536416 1.568500 1.427071 1.512441 1.125443 1.058226 1.201209 1.334603 1.358295 1.392913 1.527655 1.339159 1.421496 1.370532 1.764457 1.410881 1.356328 1.251568 1.387375 1.234560 1.391183 1.350740 1.281818 1.004717 1.094730 1.199966 1.340601 1.420582 1.448803 1.461829 1.380067 1.598409 1.643386 1.161910 1.027695 2.105376 0.771939 1.135263 1.203544 2.004286 1.238372 1.430065 1.341265 1.282122 1.616808 1.372899 1.382596 1.515300 1.473591 1.428631 1.420138 1.756896 1.838243 0.317633 0.467098 1.062654 1.381857 1.449683 1.214916 1.273758 1.619144 1.362884 1.260196 1.570273 1.523982 1.184266 1.286812 1.174006 1.165310 1.219472 1.326830 1.318832 1.355115 1.341699 1.560430 1.395626 1.242837 1.985596 1.372946 1.244860 1.142759 1.204320 1.348535 1.092430 1.199654 1.267639 1.379635 1.430730 1.197557 1.238532 1.319743 1.345463 1.393604 1.348269 1.545527 1.579170 1.388951 1.429038 1.501854 1.372009 1.539705 1.422891 1.502712 1.579446 1.419818 1.492777 1.957076 1.622845 1.548318 1.813389 1.599478 1.516340 1.819654 1.612554 1.565671 1.542443 1.476497 1.495319 1.516111 1.846530 1.714380 1.811752 1.860826 1.809150 2.068046 1.939999 1.782289 1.742935 1.948768 1.851867 1.749355 2.025778 2.067132 1.759396 1.761739 1.877911 1.946350 1.726040 1.614657 1.928880 1.574611 1.640689 2.440689 1.964751 2.265373 2.024561 1.893167 2.095897 1.948370 2.000252 2.103934 1.961199 2.617286 2.090518 2.392835 2.845527 2.992923 3.017953 3.035450 2.184110 2.150798 2.020652 1.800069 2.392435 2.585656 2.473488 2.319934 2.642129 2.263780 2.211696 2.398876 2.485439 2.511067 2.322214 2.725284 2.635170 2.649583 2.868750 2.876403 2.696464 2.849392 2.848207 2.928883 2.842080 2.934262 2.838762 2.860602 2.948312 2.962416 2.872466 3.000155 3.040622 3.007445 3.068327 2.937805 2.942372 2.944135 2.752101 2.837278 2.651838 2.681171 2.663143 2.571758 2.545428 2.685175 2.688933 2.680740 3.006932 2.857726 2.816631 2.781494 3.017807 2.861768 2.950283 2.899136 2.966439 5.067171 5.309754 3.359175 57.409500 57.406812 57.405450 57.406240 57.406819 57.405941 57.405500 57.406658 57.406151 57.408046 57.398434 57.402911 57.392852 57.395868 57.395510 57.395925 57.389079 57.396283 57.395175 57.380008 57.381293 57.382688 105.848319 105.839102 9.970109120039D+02 PT12418.200S 2018-02-22T07:23:11.000+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 36 37 38 39 40 41 42 Br O O 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 H H 0.015878 -0.294151 -0.232485 -0.340168 0.385338 0.496819 -0.396045 -0.368382 -0.402610 -0.381877 -0.185077 -0.183830 -0.243386 -0.240536 -0.238530 -0.240840 0.249752 -0.356719 0.425646 -0.242999 -0.384957 -0.393745 -0.236664 -0.227393 -0.234164 0.263178 0.251082 0.278996 0.278429 0.254329 0.252071 0.251530 0.231896 0.230903 0.233649 0.264156 0.257729 0.250860 0.246596 0.234209 0.234646 0.236865 0.00000 -9.93489 -9.93337 -9.92919 -9.92438 -9.92348 -9.92331 -9.92328 -9.92318 -9.92288 -9.92256 -9.92210 -9.92063 -9.91948 -9.91695 -9.91211 -9.91081 -9.91029 -9.90977 -9.90883 -1.00351 -0.92867 -0.80409 -0.79677 -0.78410 -0.75536 -0.74232 -0.71807 -0.69238 -0.69133 -0.68528 -0.67953 -0.67419 -0.63177 -0.59459 -0.56869 -0.56261 -0.55376 -0.54470 -0.54406 -0.51979 -0.49609 -0.47812 -0.47528 -0.46386 -0.45578 -0.42913 -0.42505 -0.42168 -0.41667 -0.41212 -0.40461 -0.40054 -0.39458 -0.38998 -0.38852 -0.38559 -0.37823 -0.37082 -0.36984 -0.34911 -0.34877 -0.34359 -0.33099 -0.32573 -0.32221 -0.32026 -0.31461 -0.31232 -0.30752 -0.29727 -0.28412 -0.27509 -0.25906 -0.25390 -0.24321 -0.24086 -0.23552 -0.22990 -0.22898 -0.21989 -0.21462 -0.10832 -0.05472 -0.05332 -0.05126 -0.05002 -0.04583 -0.03914 -0.03116 0.02778 0.04480 0.05109 0.05701 0.05952 0.08086 0.08160 0.09270 0.09456 0.09704 0.09842 0.10464 0.10866 0.11989 0.12218 0.12779 0.12929 0.13530 0.14322 0.14865 0.15127 0.15539 0.15701 0.16333 0.17154 0.17568 0.18064 0.19083 0.19445 0.20324 0.20922 0.21591 0.22065 0.22336 0.23417 0.24338 0.24876 0.25086 0.25726 0.26310 0.27066 0.27342 0.27673 0.28088 0.28633 0.29247 0.29428 0.29986 0.30338 0.30852 0.31151 0.31903 0.32390 0.32772 0.33200 0.33492 0.34068 0.34411 0.34738 0.34803 0.35122 0.35479 0.36252 0.36490 0.36531 0.36745 0.37337 0.38165 0.38400 0.38805 0.39481 0.39685 0.39861 0.40311 0.40889 0.41189 0.41476 0.41956 0.42416 0.42482 0.42798 0.43218 0.43533 0.43944 0.44598 0.44774 0.45414 0.45734 0.47215 0.47345 0.48560 0.48699 0.49306 0.51566 0.52167 0.53395 0.53769 0.53870 0.55085 0.55735 0.57373 0.59148 0.59847 0.60865 0.60992 0.62249 0.62484 0.64148 0.64764 0.65098 0.66445 0.68085 0.69730 0.70496 0.71281 0.72056 0.74517 0.74926 0.75086 0.77751 0.78917 0.81270 0.82319 0.85379 0.85950 0.88595 0.88998 0.90013 0.90607 0.91534 0.92313 0.93367 0.94089 0.95581 0.96233 0.97287 0.97803 0.98765 1.00657 1.02308 1.03797 1.04281 1.04561 1.05681 1.08466 1.11426 1.11583 1.12258 1.15453 1.17254 1.17868 1.18502 1.23592 1.25037 1.27782 1.29559 1.31931 1.34953 1.36166 1.37391 1.43609 1.46360 1.47410 1.50099 1.70396 1.80986 7.47749 22.25511 22.29590 22.36922 22.42591 22.49706 22.51885 22.53783 22.54934 22.55270 22.56118 22.58460 22.61773 22.63971 22.64359 22.67207 22.67772 22.68459 22.69643 22.73172 22.76283 22.77176 22.77513 41.52392 41.56901 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21391 0.78282 1.16518 1.14435 1.35029 0.37110 0.35554 0.55285 0.02029 0.01859 0.02207 1.13243 0.85922 0.94976 0.92233 0.97156 1.22716 1.20457 0.18621 0.44668 0.40193 1.13252 0.85917 0.97371 0.86071 1.29622 1.03976 1.04205 0.45164 0.33907 0.26738 1.17440 0.81383 0.73534 0.70750 0.72122 0.89009 0.95312 0.02131 0.09810 0.18470 1.17437 0.81392 0.75051 0.45070 0.90700 0.89966 0.78461 -0.18815 -0.14457 0.19191 1.17438 0.81395 0.75457 0.38855 0.80065 0.89397 0.89712 0.18422 -0.16478 -0.24660 1.17437 0.81401 0.75188 0.55391 0.91111 0.93130 0.77419 0.03105 0.18256 0.23886 1.17438 0.81400 0.75193 0.56818 0.95138 0.89510 0.76681 0.20569 0.04828 0.22706 1.17440 0.81402 0.75396 0.56726 0.77173 0.91669 0.92227 0.22444 0.04151 0.23155 1.17438 0.81400 0.75293 0.55835 0.77126 0.94205 0.89971 0.21366 0.13122 0.11075 1.17439 0.81407 0.75441 0.52910 0.95046 0.88732 0.77859 0.16841 -0.07627 0.20858 1.17439 0.81407 0.75454 0.52543 0.89518 0.93785 0.78153 -0.09941 0.16320 0.22412 1.17441 0.81414 0.75469 0.52969 0.77251 0.93414 0.89906 0.21665 0.11510 0.02156 1.17441 0.81414 0.75512 0.52941 0.77569 0.91332 0.91745 0.23951 -0.04665 0.15973 1.17454 0.81400 0.74876 0.67363 0.85582 0.83739 0.82668 0.01801 0.02726 0.25160 1.17443 0.81416 0.75630 0.53976 0.76821 0.93358 0.89684 0.21732 0.10452 0.03556 1.17463 0.81391 0.80457 0.23656 0.85997 0.77378 0.81321 0.05801 0.12382 0.08639 1.17434 0.81401 0.74938 0.55844 0.90128 0.82741 0.89837 0.04852 0.22717 0.16544 1.17438 0.81396 0.75884 0.41194 0.91058 0.81126 0.88025 -0.13724 0.07810 -0.17710 1.17446 0.81391 0.76344 0.54796 0.92475 0.77059 0.89015 -0.00692 0.19745 0.17052 1.17439 0.81402 0.75326 0.55954 0.93702 0.79432 0.87701 0.12795 0.19358 0.13359 1.17441 0.81403 0.75551 0.55583 0.91821 0.79666 0.88732 0.05562 0.22896 0.19454 1.17442 0.81411 0.75541 0.53064 0.91160 0.80112 0.89184 -0.03502 0.22021 0.17125 1.17441 0.81414 0.75527 0.53095 0.93247 0.79542 0.87846 0.09374 0.17563 0.08227 1.17444 0.81415 0.75851 0.53141 0.93618 0.78865 0.86984 0.12209 0.17967 0.05592 0.50558 0.23262 0.51367 0.23150 0.51193 0.21473 0.51326 0.22432 0.51452 0.23337 0.51258 0.23612 0.51253 0.23828 0.51580 0.25538 0.51588 0.25622 0.51572 0.25391 0.51223 0.23915 0.50988 0.23159 0.51705 0.25153 0.51497 0.24768 0.51542 0.25327 0.51540 0.25163 0.51517 0.25036 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 Br O O 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 H H 0.003023 -0.301848 -0.262223 -0.299621 0.360032 0.503970 -0.363250 -0.402809 -0.417826 -0.368311 -0.189052 -0.170905 -0.231956 -0.232127 -0.227685 -0.240685 0.255145 -0.364351 0.475022 -0.246315 -0.364669 -0.381095 -0.235568 -0.232760 -0.230853 0.261804 0.254831 0.273334 0.262421 0.252103 0.251293 0.249187 0.228815 0.227904 0.230368 0.248618 0.258529 0.231422 0.237346 0.231303 0.232969 0.234469 0.00000 1.34003203e+00 4.35697409e-01 5.50988727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4060 1.1074 1.4005 3.8456 -135.8400 -152.2233 -152.3785 -17.4055 0.8400 -3.5817 10.9740 -5.4094 -5.5646 -17.4055 0.8400 -3.5817 413.3840 190.7891 17.3022 64.9423 76.2807 -11.7010 67.2989 52.0593 19.0517 -32.0825 -13952.4829 -4708.3835 -901.1110 -1084.5178 199.0833 -795.5620 -56.8617 150.1915 -31.6790 -3662.1227 -2640.1558 -955.1328 -157.4076 43.0170 -295.8128 0 -1011.0410763 3.534E-9 9.795E-6 8.158877,-4.0217282,-4.1371488,-12.9405578,0.6245511,-2.6629019 C01 [X(C22H17Br1O2)] 1.340032 0.4356974 0.5509887 @ 0.000002617 -0.000001755 0.000000399 0.000047176 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0.000004169 0.000002347 0.000000846 0.000003078 -0.000000498 -0.000001887 0.000001502 0.000001627 -0.000005260 -0.000001564 0.000000688 -0.000001996 -0.000000301 -0.000000898 -0.000000443 0.000000215 0.000002331 -0.000001081 -0.000002289 -0.000000244 -0.000000808 -0.000004337 -0.000001063 -0.000005073 0.000003216 0.000000780 0.000001343 0.000004129 -0.000000485 0.000003983 0.000001016 -0.000000594 0.000002131 -0.000001894 0.000000497 0.000001350 0.000001808 -0.000002088 0.000003001 0.000001269 0.000001917 -0.000000662 376.1381999999997 AuxInfo=1/0/N:25,16,23,24,13,14,21,22,9,10,20,7,8,11,12,18,19,6,5,15,17,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42BrOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s2s3;s17;;s18s19;s19;s19;s21;s22;s23s24;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000258280 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.1381999999997 0 1 AuxInfo=1/0/N:25,16,23,24,13,14,21,22,9,10,20,7,8,11,12,18,19,6,5,15,17,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42BrOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s2s3;s17;;s18s19;s19;s19;s21;s22;s23s24;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3317.inp" -scrdir="/scratch/" chk=000258280-Freq.chk nprocshared=4 mem=3GB #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 000258280 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 79 16 16 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 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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| 0.000167 0.000043 0.088387 0.026720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.4220207225 285 663 285 86 86 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 0 376.1381999999997 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6.156082 7.120539 6.495154 1.473745 0.000000 11.199943 4.903910 4.395985 6.281429 7.252655 6.879253 8.625345 7.060285 7.117328 7.552863 9.655841 8.278951 7.978522 8.364395 9.485430 8.564435 3.870279 2.544047 0.000000 10.179840 3.644726 2.930061 4.927321 5.995056 5.553994 7.326641 5.973964 5.754264 6.365691 8.424629 7.272344 6.707902 7.234641 8.383236 7.392353 2.467260 1.369047 1.467868 0.000000 11.151129 5.272194 5.353479 6.752574 7.539298 7.346060 8.946016 7.148132 7.790650 7.794927 9.865320 8.257969 8.612311 8.610852 9.543250 8.996604 4.553055 3.083228 1.426342 2.546106 0.000000 12.458906 6.121595 5.182453 7.407857 8.457587 7.971639 9.798202 8.328542 8.025099 8.740025 10.864747 9.552970 8.834126 9.483490 10.737716 9.531506 4.938457 3.788074 1.425098 2.485575 2.448594 0.000000 12.335502 6.668828 6.709359 8.154773 8.905313 8.725083 10.316081 8.440925 9.150461 9.117392 11.194520 9.481766 9.914034 9.878066 10.802397 10.259335 5.954345 4.487748 2.461996 3.825931 1.407594 2.820412 0.000000 13.531950 7.362493 6.577868 8.708736 9.698412 9.261495 11.066476 9.464575 9.354504 9.940849 12.087578 10.631622 10.110812 10.650596 11.873752 10.734801 6.258119 5.002759 2.467938 3.791220 2.829500 1.410093 2.448572 0.000000 13.479117 7.600862 7.240007 9.040961 9.901253 9.599799 11.303973 9.518278 9.862472 10.113333 12.241552 10.603533 10.604437 10.832808 11.907124 11.069748 6.690177 5.288360 2.850340 4.317284 2.450802 2.444998 1.417451 1.413983 0.000000 6.736485 2.104307 2.313619 1.107984 2.169038 2.153988 2.929178 3.189005 2.606670 3.445560 4.223848 4.412197 4.013281 4.601208 4.808718 4.829650 2.503438 3.940535 6.340768 4.909666 7.012395 7.321099 8.416359 8.678925 9.166889 0.000000 5.093358 4.166965 5.217393 2.730131 2.181867 2.817240 1.095790 3.433935 3.559748 3.176742 2.166591 3.919435 4.415655 4.114784 3.419947 4.653288 5.179893 6.478955 9.006886 7.643715 9.437234 10.116187 10.829812 11.429619 11.756854 2.952771 0.000000 5.102630 2.348931 4.322637 2.784901 2.170278 4.041211 3.428524 1.092925 5.265582 4.382453 3.920910 2.174759 6.471100 5.772519 3.424002 6.687022 3.427299 3.875995 6.112308 5.131539 6.124349 7.405057 7.391266 8.486036 8.483848 3.389538 4.337630 0.000000 8.644976 3.505466 2.790179 2.730798 4.068151 2.174738 4.450108 5.282668 1.096073 3.437124 5.848081 6.511088 2.181701 3.919984 6.730252 3.443639 3.430638 4.770813 6.865405 5.449005 7.707477 7.643906 9.067538 9.017290 9.659447 2.343650 3.925089 5.454329 0.000000 6.240183 3.251643 5.122402 2.770762 2.774092 2.178349 3.134915 3.476002 3.438758 1.096019 4.041919 4.310278 3.921606 2.177888 4.535651 3.443140 4.484401 5.274120 7.669318 6.565933 7.739718 8.949217 9.033382 10.092183 10.133785 3.809585 3.272668 3.834663 4.340551 0.000000 3.029539 5.888957 7.282771 4.715485 3.454303 5.105788 2.179835 3.921562 6.031760 5.096963 1.093575 3.447132 6.817944 6.008698 2.181128 6.810240 7.063076 8.190480 10.691273 9.429175 10.931250 11.880904 12.268521 13.124774 13.306431 5.009625 2.497954 5.014485 6.397324 4.719903 0.000000 3.030805 4.782358 6.681408 4.754509 3.451026 5.876886 3.917487 2.182070 7.181212 5.925798 3.447162 1.093789 8.306705 7.247306 2.178379 8.338470 5.906033 6.338227 8.401446 7.542480 8.241140 9.681889 9.371005 10.662879 10.526515 5.289793 5.013211 2.509900 7.445967 5.123274 4.350114 0.000000 10.196016 5.426088 4.994398 4.718569 5.897682 3.446052 5.999526 7.175871 2.176694 3.921185 7.321970 8.321273 1.095594 3.441177 8.367680 2.179664 5.456427 6.539886 8.394844 7.140618 9.144783 9.106563 10.412360 10.382284 10.983764 4.692878 5.237845 7.411954 2.511306 5.017195 7.663345 9.295944 0.000000 8.264906 5.252128 6.577467 4.738002 5.092438 3.445461 5.110764 5.968207 3.919865 2.175455 5.990986 6.739378 3.440371 1.095756 6.736590 2.180225 6.158709 6.894758 9.039390 8.004067 9.144259 10.202834 10.353341 11.302290 11.374639 5.571138 4.783660 6.306157 5.015708 2.506665 6.347987 7.561013 4.347465 0.000000 10.042503 6.092084 6.535680 5.459305 6.287433 3.933909 6.263232 7.443392 3.442482 3.442354 7.385614 8.415753 2.180799 2.181796 8.375397 1.095890 6.547635 7.426698 9.366495 8.256231 9.781931 10.282473 10.992559 11.443462 11.773341 5.903680 5.590321 7.745109 4.350524 4.348277 7.649598 9.345804 2.513035 2.512310 0.000000 8.583492 2.462509 3.365187 3.965208 4.700547 4.646763 6.097149 4.433873 5.344879 5.103037 7.052327 5.665435 6.319951 6.111820 6.851591 6.661152 2.190742 1.094074 2.872712 2.171441 2.873573 4.269366 4.243359 5.293299 5.286447 4.402986 6.597875 3.509027 5.405880 4.997116 8.102896 5.867648 7.042627 6.710329 7.582126 0.000000 10.558296 3.986114 2.563589 5.037327 6.227516 5.624868 7.469911 6.383771 5.585504 6.612187 8.634319 7.710021 6.540591 7.432465 8.721766 7.405198 2.614977 2.100726 2.191332 1.100317 3.499510 2.649510 4.653257 4.058152 4.881395 4.792947 7.670799 5.654549 5.092471 6.957476 9.587001 8.072720 6.831539 8.296894 8.253724 3.105314 0.000000 10.298018 4.687804 5.237793 6.190774 6.846307 6.788927 8.250407 6.372920 7.400873 7.102803 9.105408 7.433413 8.232317 7.960022 8.729121 8.491484 4.242383 2.804763 2.189667 2.791246 1.095438 3.446270 2.167062 3.924885 3.438942 6.596010 8.800612 5.342730 7.442832 6.933394 10.176214 7.388822 8.873978 8.423028 9.299400 2.226293 3.872650 0.000000 12.674558 6.245922 4.905445 7.389699 8.529610 7.931099 9.807762 8.537071 7.818828 8.832337 10.929193 9.799559 8.626304 9.550119 10.908422 9.459814 4.934750 4.046176 2.180070 2.677647 3.441842 1.096899 3.917309 2.175836 3.438882 7.151855 10.037929 7.692231 7.309558 9.151058 11.905577 10.014494 8.789957 10.350369 10.202529 4.752481 2.368848 4.353521 0.000000 12.462404 7.176506 7.508288 8.679266 9.308246 9.237233 10.714072 8.735044 9.774937 9.489904 11.509618 9.679976 10.510071 10.239930 11.025504 10.731228 6.637671 5.166376 3.452695 4.714011 2.171657 3.915942 1.095531 3.440641 2.180266 9.046793 11.287792 7.672547 9.786274 9.300837 12.589056 9.478387 11.073613 10.616340 11.446116 4.714164 5.624449 2.490806 5.012839 0.000000 14.496174 8.289173 7.293782 9.582516 10.617999 10.117394 11.965140 10.428587 10.107135 10.854856 13.010204 11.604703 10.833072 11.528931 12.829010 11.523049 7.111986 5.943276 3.457497 4.659991 3.924801 2.175004 3.442903 1.095302 2.180004 9.471969 12.288066 9.468587 9.698361 11.062023 14.034013 11.649202 11.018575 12.210504 12.201281 6.321303 4.731459 5.020186 2.504100 4.347787 0.000000 14.407736 8.662816 8.334396 10.114348 10.945271 10.662904 12.353037 10.514564 10.931717 11.134061 13.263121 11.558309 11.641678 11.826479 12.883273 12.072977 7.779573 6.367428 3.945857 5.412744 3.442014 3.438915 2.183148 2.181267 1.095520 10.256354 12.824737 9.464544 10.741310 11.128908 14.334347 11.425939 12.010486 12.328897 12.746735 6.310687 5.955723 4.340143 4.345340 2.511319 2.514348 0.000000 C22H17BrO2 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 0 376.1381999999997 AuxInfo=1/0/N:25,16,23,24,13,14,21,22,9,10,20,7,8,11,12,18,19,6,5,15,17,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42BrOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s2s3;s17;;s18s19;s19;s19;s21;s22;s23s24;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2194472 0.0671593 0.0544881 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= 16836 NPrTT= 86052 LenC2= 13616 LenP2D= 41989. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 7.65D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1010.68655669506 -1010.68024278925 0.006313905807 -1010.86056965815 -0.180326868900 -1010.37720160361 0.483368054545 -1011.00091674920 -0.623715145590 -1011.03557553687 -0.034658787668 -1011.04055785173 -0.004982314860 -1011.04097444633 -0.000416594607 -1011.04101189460 -0.000037448267 -1011.04101696880 -0.000005074196 -1011.04101712923 -0.000000160432 -1011.04101717498 -0.000000045755 -1011.04101717915 -0.000000004169 -1011.04101717986 -0.000000000704 -1011.04101717984 0.000000000022 -1011.04101717986 -0.000000000025 -1011.04101718 16 9.970110160653e+02 -6.021622078597e+03 2.176148024629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 266197 IEndB= 266197 NGot= 402653184 MDV= 402485138 LenX= 402485138 LenY= 402403472 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. 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= 402652475 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= 670000000 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. 127 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 8.81D+02 2.11D+01. AX will form 127 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.82D+02 2.20D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 8.88D-01 1.20D-01. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.04D-04 4.13D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.84D-07 5.45D-05. 17 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.70D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.14D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.936 -21.339 267.808 -12.796 -30.387 182.497 653.897 -41.303 474.205 -45.390 -100.917 384.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6295.600S 2018-02-22T07:49:37.000+01:00 -18.80682 -18.75892 -10.02937 -9.97304 -9.96431 -9.93488 -9.93337 -9.92917 -9.92437 -9.92347 -9.92331 -9.92327 -9.92317 -9.92287 -9.92256 -9.92209 -9.92064 -9.91948 -9.91694 -9.91211 -9.91080 -9.91030 -9.90977 -9.90883 -1.00351 -0.92867 -0.80409 -0.79677 -0.78411 -0.75537 -0.74231 -0.71807 -0.69237 -0.69133 -0.68528 -0.67953 -0.67420 -0.63177 -0.59459 -0.56868 -0.56260 -0.55376 -0.54469 -0.54406 -0.51979 -0.49609 -0.47812 -0.47529 -0.46386 -0.45578 -0.42913 -0.42505 -0.42168 -0.41667 -0.41211 -0.40461 -0.40054 -0.39458 -0.38997 -0.38851 -0.38559 -0.37823 -0.37082 -0.36983 -0.34911 -0.34876 -0.34359 -0.33100 -0.32573 -0.32220 -0.32026 -0.31461 -0.31232 -0.30752 -0.29727 -0.28411 -0.27509 -0.25905 -0.25389 -0.24320 -0.24087 -0.23552 -0.22990 -0.22898 -0.21988 -0.21461 -0.10831 -0.05472 -0.05332 -0.05126 -0.05002 -0.04583 -0.03914 -0.03115 0.02778 0.04477 0.05108 0.05700 0.05951 0.08085 0.08160 0.09272 0.09456 0.09705 0.09842 0.10463 0.10866 0.11989 0.12218 0.12780 0.12928 0.13529 0.14322 0.14865 0.15127 0.15539 0.15701 0.16334 0.17155 0.17568 0.18063 0.19083 0.19447 0.20323 0.20922 0.21591 0.22064 0.22336 0.23419 0.24338 0.24876 0.25089 0.25730 0.26313 0.27067 0.27344 0.27675 0.28089 0.28634 0.29247 0.29434 0.29983 0.30341 0.30852 0.31154 0.31903 0.32392 0.32771 0.33201 0.33492 0.34073 0.34411 0.34740 0.34804 0.35121 0.35479 0.36255 0.36490 0.36532 0.36745 0.37336 0.38167 0.38403 0.38805 0.39483 0.39686 0.39861 0.40311 0.40890 0.41188 0.41475 0.41955 0.42415 0.42484 0.42802 0.43218 0.43535 0.43946 0.44598 0.44776 0.45416 0.45737 0.47217 0.47346 0.48561 0.48698 0.49307 0.51567 0.52165 0.53393 0.53771 0.53874 0.55084 0.55737 0.57373 0.59147 0.59847 0.60865 0.60992 0.62249 0.62484 0.64148 0.64759 0.65104 0.66432 0.68087 0.69732 0.70493 0.71282 0.72055 0.74517 0.74929 0.75084 0.77752 0.78915 0.81271 0.82318 0.85381 0.85950 0.88595 0.89000 0.90014 0.90608 0.91535 0.92314 0.93366 0.94090 0.95582 0.96235 0.97288 0.97806 0.98768 1.00658 1.02309 1.03799 1.04279 1.04565 1.05682 1.08462 1.11427 1.11584 1.12261 1.15455 1.17254 1.17867 1.18501 1.23595 1.25035 1.27782 1.29560 1.31932 1.34954 1.36167 1.37393 1.43615 1.46361 1.47412 1.50099 1.70398 1.80986 7.47747 22.25512 22.29590 22.36922 22.42592 22.49706 22.51885 22.53784 22.54934 22.55270 22.56119 22.58460 22.61773 22.63971 22.64359 22.67207 22.67772 22.68459 22.69643 22.73173 22.76284 22.77176 22.77512 41.52393 41.56902 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 Br O O 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 H H 0.003046 -0.301873 -0.262206 -0.299675 0.360314 0.503947 -0.363424 -0.402867 -0.417866 -0.368438 -0.188920 -0.170945 -0.231894 -0.232091 -0.227792 -0.240680 0.255218 -0.364270 0.475086 -0.246305 -0.364704 -0.381094 -0.235567 -0.232756 -0.230867 0.261826 0.254867 0.273223 0.262489 0.252135 0.251264 0.249197 0.228799 0.227895 0.230372 0.248512 0.258557 0.231411 0.237347 0.231294 0.232961 0.234473 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 Br O O C C C C C C C C C C C C C C C C C C C C C C 0.003046 -0.301873 -0.262206 -0.037849 0.360314 0.503947 -0.108557 -0.129644 -0.155377 -0.116302 0.062344 0.078252 -0.003094 -0.004196 -0.227792 -0.010308 0.255218 -0.115758 0.475086 0.012252 -0.133293 -0.143747 -0.004273 0.000205 0.003607 0.00000 1.38730090e+00 1.40961725e-01 5.86201475e-01 3.94936098e+02 -2.13388334e+01 2.67808190e+02 -1.27959337e+01 -3.03873812e+01 1.82496668e+02 -12.2075 -2.6393 -0.0009 -0.0008 -0.0005 1.5615 8.1551 15.5091 21.8316 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 -8.9469 15.4532 21.8213 33.8574 36.4550 45.8955 52.5177 82.4033 96.4374 123.7870 141.6004 155.8635 181.2028 206.0881 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