Gaussian 09 GINC-KIMIK2035 CBGUSER 000289098 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 436.01279999999974 0 1 AuxInfo=1/0/N:23,24,15,16,17,18,11,12,13,14,21,22,9,10,19,20,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42BrBrOON2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s8;s7;s8;s9;s10;s3;s4;s11;s12;s1s13s17;s2s14s18;s5s9;s6s10;s15;s16;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24835.inp" -scrdir="/scratch/" chk=000289098.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289098 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 79 16 16 14 14 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 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 21 22 23 23 23 24 24 24 19 20 7 15 8 16 6 21 22 9 11 10 12 13 21 14 22 17 25 18 26 19 27 20 28 23 29 30 24 31 32 19 33 20 34 35 36 37 38 39 40 41 42 1.9069 1.9069 1.3694 1.468 1.3694 1.468 1.3537 1.303 1.303 1.4243 1.4011 1.4243 1.4011 1.3994 1.4722 1.3994 1.4722 1.398 1.0853 1.398 1.0853 1.3994 1.0976 1.3994 1.0976 1.5147 1.1034 1.1033 1.5147 1.1034 1.1033 1.3952 1.0922 1.3952 1.0922 1.1049 1.1049 1.0964 1.0993 1.0997 1.0964 1.0993 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 5 3 3 9 4 4 10 7 7 13 8 8 14 7 7 17 8 8 18 9 9 19 10 10 20 3 3 3 23 23 29 4 4 4 24 24 31 11 11 19 12 12 20 1 1 13 2 2 14 5 5 9 6 6 10 15 15 15 37 37 38 16 16 16 40 40 41 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 16 21 22 9 11 11 10 12 12 13 21 21 14 22 22 17 25 25 18 26 26 19 27 27 20 28 28 23 29 30 29 30 30 24 31 32 31 32 32 19 33 33 20 34 34 13 17 17 14 18 18 9 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.6112 118.6113 121.9113 121.9112 113.5944 124.8991 121.5059 113.5948 124.8984 121.5061 118.231 119.1432 122.6248 118.2304 119.1433 122.6253 119.1884 121.4528 119.3588 119.1886 121.4524 119.359 119.8969 119.3012 120.8019 119.8972 119.301 120.8018 102.8358 108.3551 108.176 112.9537 113.0036 110.9976 102.8357 108.3543 108.1766 112.954 113.0036 110.9977 119.6248 119.6171 120.7581 119.6246 119.6174 120.758 119.1843 119.2628 121.5529 119.1845 119.2626 121.5529 119.3448 125.7794 114.8741 119.3458 125.7784 114.8743 111.3494 111.4297 111.3873 107.9946 107.9401 106.5234 111.3494 111.4295 111.3876 107.9944 107.9402 106.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 16 16 8 8 8 21 6 6 5 5 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 21 21 7 7 13 13 8 8 22 22 8 8 14 14 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 11 11 33 33 12 12 34 34 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 7 7 15 15 15 8 8 16 16 16 6 21 21 22 22 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 19 19 20 20 20 20 9 11 23 29 30 10 12 24 31 32 22 9 35 10 36 13 21 13 21 17 25 17 25 14 22 14 22 18 26 18 26 19 27 19 27 5 35 5 35 20 28 20 28 6 36 6 36 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 13 1 13 2 14 2 14 177.862 -2.4153 -178.3471 -58.544 61.8735 177.8552 -2.4234 -178.35 -58.547 61.8705 108.4418 171.0728 -9.4119 171.0742 -9.4103 179.7765 -0.5728 0.0432 179.6939 -179.7021 0.2659 -0.0002 179.9679 179.773 -0.5755 0.0411 179.6925 -179.6984 0.2701 0.0021 179.9707 -0.0884 179.8458 -179.7261 0.208 170.5671 -8.9995 -9.7983 170.6351 -0.0882 179.8448 -179.7268 0.2062 170.6168 -8.95 -9.7478 170.6854 0.0025 -179.9829 -179.9663 0.0483 0.002 -179.9835 -179.9672 0.0473 -179.9482 0.0937 0.1186 -179.8394 -179.9464 0.0954 0.1217 -179.8366 -179.9385 -59.2921 59.5136 63.4942 -175.8594 -57.0538 -63.5596 57.0868 175.8924 -179.9317 -59.2857 59.52 63.5018 -175.8521 -57.0464 -63.5523 57.0938 175.8995 179.9926 -0.0494 -0.0222 179.9359 179.9909 -0.0509 -0.0238 179.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 252 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= 15931 NPrTT= 79929 LenC2= 12803 LenP2D= 38707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 5.38D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00571 0.00606 0.00792 0.00904 0.01134 0.01473 0.01692 0.01711 0.01782 0.01861 0.01897 0.01953 0.01981 0.02073 0.02094 0.02096 0.02097 0.02097 0.02110 0.02115 0.02121 0.02123 0.02124 0.02136 0.02145 0.02164 0.02284 0.02979 0.03470 0.05016 0.05472 0.05603 0.05676 0.05713 0.05729 0.05753 0.05800 0.05819 0.10895 0.11015 0.13470 0.13660 0.14400 0.15390 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16074 0.16156 0.16342 0.17919 0.18300 0.21534 0.21966 0.22000 0.22372 0.22424 0.22468 0.23376 0.23497 0.23598 0.24602 0.24852 0.25000 0.25000 0.25000 0.25000 0.25000 0.25169 0.27369 0.28751 0.30881 0.31014 0.31728 0.33148 0.33181 0.33304 0.33316 0.33327 0.33589 0.33716 0.33738 0.33757 0.33923 0.33954 0.34033 0.34080 0.34125 0.34562 0.34642 0.34815 0.35360 0.35402 0.35484 0.35583 0.35982 0.40078 0.40820 0.41746 0.42253 0.43081 0.44231 0.45581 0.45831 0.45937 0.46134 0.47006 0.47652 0.50869 0.51094 0.57007 0.66360 0.76481 RFO step: Lambda=-2.96784705D-07. 1 2 3 0.00144760 0.00000199 0.00000000 0.00000104 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 3.71496 3.71496 2.64086 2.79714 2.64086 2.79714 2.70110 2.49844 2.49844 2.70800 2.67756 2.70800 2.67756 2.68832 2.76728 2.68832 2.76728 2.66720 2.06512 2.66721 2.06512 2.64824 2.06625 2.64824 2.06625 2.88273 2.09577 2.09568 2.88273 2.09577 2.09568 2.66714 2.06660 2.66714 2.06660 2.07905 2.07905 2.08833 2.08448 2.08451 2.08833 2.08448 2.08451 2.06767 2.06767 1.94674 1.94674 2.02456 2.16086 2.09776 2.02456 2.16086 2.09776 2.07397 2.09801 2.11120 2.07398 2.09801 2.11120 2.09863 2.11274 2.07182 2.09863 2.11274 2.07182 2.09566 2.05570 2.13183 2.09566 2.05570 2.13183 1.86301 1.90489 1.90519 1.94485 1.94519 1.89985 1.86301 1.90489 1.90519 1.94485 1.94519 1.89985 2.08249 2.09500 2.10570 2.08249 2.09500 2.10570 2.08623 2.07910 2.11785 2.08623 2.07910 2.11785 2.10588 2.11388 2.06342 2.10588 2.11388 2.06342 1.91866 1.93305 1.93249 1.89326 1.89315 1.89221 1.91866 1.93306 1.93249 1.89326 1.89315 1.89221 -3.13878 0.00314 3.14040 -1.03876 1.03579 -3.13874 0.00320 3.14036 -1.03880 1.03576 3.14053 -3.14124 0.00095 -3.14088 0.00087 -3.14101 0.00087 0.00027 -3.14103 3.14129 -0.00017 0.00004 -3.14142 -3.14100 0.00088 0.00027 -3.14104 3.14128 -0.00019 0.00004 -3.14142 -0.00042 3.14116 3.14088 -0.00072 3.14074 -0.00144 -0.00057 3.14045 -0.00041 3.14115 3.14089 -0.00072 3.14051 -0.00123 -0.00079 3.14065 -0.00020 3.14158 3.14126 -0.00015 -0.00020 3.14158 3.14126 -0.00014 3.14156 0.00027 -0.00003 -3.14132 3.14154 0.00026 -0.00002 -3.14131 3.13910 -1.05209 1.04761 1.06086 -3.13033 -1.03064 -1.06528 1.02672 3.12641 3.13907 -1.05212 1.04758 1.06082 -3.13036 -1.03067 -1.06531 1.02669 3.12638 -3.14124 0.00005 0.00017 3.14146 -3.14123 0.00005 0.00017 3.14146 -0.00001 -0.00001 -0.00003 -0.00008 -0.00003 -0.00008 0.00024 0.00005 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00007 0.00019 -0.00019 0.00019 -0.00019 0.00036 0.00008 0.00009 -0.00015 0.00001 -0.00015 0.00001 0.00014 -0.00002 0.00014 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00013 0.00000 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00007 -0.00001 0.00007 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00009 0.00011 -0.00002 -0.00009 0.00011 -0.00003 0.00020 -0.00017 -0.00003 0.00020 -0.00017 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00006 -0.00009 0.00015 -0.00006 -0.00009 0.00015 0.00000 0.00014 0.00004 -0.00004 -0.00005 -0.00008 0.00000 0.00014 0.00004 -0.00004 -0.00005 -0.00008 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00011 -0.00018 0.00006 0.00011 -0.00018 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00003 -0.00001 0.00009 -0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00009 -0.00007 0.00000 -0.00004 -0.00071 -0.00080 0.00052 0.00055 0.00055 -0.00071 -0.00080 0.00052 0.00055 0.00056 0.00083 -0.00087 -0.00069 -0.00082 -0.00070 -0.00005 -0.00003 0.00004 0.00006 -0.00004 -0.00010 -0.00014 -0.00020 -0.00005 -0.00003 0.00004 0.00006 -0.00004 -0.00011 -0.00014 -0.00021 0.00014 0.00004 0.00012 0.00002 0.00000 -0.00018 0.00002 -0.00016 0.00014 0.00004 0.00013 0.00002 -0.00005 -0.00016 -0.00003 -0.00015 0.00006 -0.00007 0.00012 -0.00001 0.00006 -0.00007 0.00012 -0.00001 -0.00012 -0.00023 -0.00001 -0.00012 -0.00013 -0.00023 -0.00001 -0.00012 0.00082 0.00075 0.00075 0.00067 0.00060 0.00060 0.00084 0.00077 0.00077 0.00083 0.00075 0.00075 0.00068 0.00061 0.00061 0.00085 0.00078 0.00078 0.00002 0.00013 0.00015 0.00026 0.00002 0.00013 0.00015 0.00026 -0.00012 -0.00011 -0.00010 -0.00020 -0.00010 -0.00020 0.00047 -0.00001 -0.00001 0.00008 -0.00002 0.00008 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00006 -0.00001 0.00006 -0.00001 0.00010 -0.00004 0.00004 0.00010 -0.00004 0.00004 0.00006 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00012 0.00012 -0.00040 -0.00040 0.00001 -0.00011 0.00009 0.00001 -0.00011 0.00009 -0.00004 -0.00011 0.00015 -0.00004 -0.00011 0.00015 -0.00010 -0.00013 0.00023 -0.00010 -0.00013 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00023 -0.00009 0.00000 -0.00013 0.00005 -0.00007 0.00023 -0.00008 0.00001 -0.00013 0.00005 0.00009 0.00010 -0.00019 0.00009 0.00010 -0.00019 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00008 0.00022 -0.00030 0.00007 0.00022 -0.00030 0.00011 -0.00020 0.00009 0.00003 0.00006 -0.00009 0.00011 -0.00020 0.00009 0.00003 0.00006 -0.00009 -0.00115 -0.00122 -0.00040 -0.00031 -0.00016 -0.00113 -0.00125 -0.00041 -0.00031 -0.00017 -0.00022 0.00089 -0.00028 -0.00002 -0.00007 -0.00019 -0.00056 -0.00012 -0.00049 0.00009 0.00001 0.00001 -0.00007 -0.00018 -0.00055 -0.00007 -0.00044 0.00010 0.00003 -0.00002 -0.00009 0.00012 0.00029 0.00050 0.00067 -0.00038 0.00076 -0.00076 0.00038 0.00008 0.00030 0.00045 0.00067 0.00021 0.00026 -0.00016 -0.00012 0.00009 0.00003 0.00017 0.00011 0.00010 0.00003 0.00017 0.00010 0.00009 -0.00002 -0.00008 -0.00020 0.00012 -0.00001 -0.00010 -0.00023 0.00097 0.00095 0.00077 0.00072 0.00071 0.00053 0.00075 0.00074 0.00055 0.00097 0.00095 0.00077 0.00073 0.00072 0.00053 0.00075 0.00074 0.00055 -0.00020 -0.00008 -0.00014 -0.00002 -0.00021 -0.00008 -0.00015 -0.00002 -0.00005 -0.00005 0.00009 -0.00039 0.00009 -0.00039 0.00082 0.00008 0.00008 -0.00008 -0.00001 -0.00008 -0.00001 0.00014 -0.00003 0.00014 -0.00003 -0.00005 0.00001 -0.00005 0.00001 -0.00007 -0.00001 -0.00007 -0.00001 0.00009 -0.00001 0.00005 0.00009 -0.00001 0.00005 0.00013 0.00002 0.00013 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00002 0.00004 0.00003 0.00009 0.00009 -0.00035 -0.00035 -0.00001 -0.00020 0.00021 -0.00001 -0.00020 0.00021 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00019 -0.00011 0.00029 -0.00018 -0.00011 0.00029 -0.00006 -0.00008 0.00014 -0.00006 -0.00008 0.00014 -0.00006 0.00037 -0.00005 -0.00004 -0.00018 -0.00003 -0.00006 0.00036 -0.00004 -0.00004 -0.00018 -0.00003 0.00009 0.00013 -0.00022 0.00009 0.00013 -0.00022 0.00014 -0.00015 0.00002 0.00014 -0.00015 0.00002 0.00003 0.00021 -0.00024 0.00002 0.00021 -0.00023 0.00014 -0.00021 0.00018 -0.00003 0.00005 -0.00013 0.00014 -0.00021 0.00018 -0.00003 0.00005 -0.00013 -0.00186 -0.00202 0.00012 0.00024 0.00039 -0.00184 -0.00205 0.00011 0.00024 0.00039 0.00061 0.00003 -0.00097 -0.00084 -0.00076 -0.00024 -0.00059 -0.00008 -0.00043 0.00005 -0.00010 -0.00013 -0.00027 -0.00023 -0.00058 -0.00003 -0.00038 0.00006 -0.00008 -0.00016 -0.00030 0.00026 0.00032 0.00062 0.00068 -0.00038 0.00059 -0.00075 0.00022 0.00023 0.00033 0.00058 0.00068 0.00017 0.00009 -0.00019 -0.00026 0.00014 -0.00004 0.00029 0.00010 0.00015 -0.00004 0.00029 0.00010 -0.00003 -0.00025 -0.00009 -0.00032 -0.00001 -0.00024 -0.00012 -0.00035 0.00178 0.00170 0.00152 0.00140 0.00131 0.00113 0.00159 0.00151 0.00132 0.00179 0.00171 0.00152 0.00141 0.00132 0.00114 0.00160 0.00152 0.00133 -0.00018 0.00005 0.00001 0.00023 -0.00018 0.00005 0.00001 0.00024 3.71491 3.71491 2.64095 2.79675 2.64095 2.79675 2.70192 2.49852 2.49852 2.70792 2.67755 2.70792 2.67755 2.68847 2.76725 2.68847 2.76725 2.66715 2.06513 2.66715 2.06513 2.64818 2.06624 2.64818 2.06624 2.88282 2.09576 2.09573 2.88282 2.09576 2.09573 2.66727 2.06662 2.66727 2.06662 2.07902 2.07902 2.08831 2.08452 2.08454 2.08831 2.08452 2.08454 2.06776 2.06776 1.94639 1.94639 2.02455 2.16066 2.09797 2.02455 2.16066 2.09797 2.07391 2.09810 2.11118 2.07391 2.09810 2.11118 2.09844 2.11263 2.07211 2.09844 2.11263 2.07211 2.09560 2.05562 2.13197 2.09560 2.05562 2.13197 1.86295 1.90525 1.90515 1.94481 1.94501 1.89982 1.86295 1.90525 1.90515 1.94481 1.94501 1.89982 2.08258 2.09513 2.10548 2.08258 2.09513 2.10548 2.08637 2.07895 2.11787 2.08637 2.07895 2.11787 2.10591 2.11409 2.06319 2.10591 2.11409 2.06319 1.91880 1.93284 1.93267 1.89323 1.89320 1.89208 1.91880 1.93285 1.93267 1.89323 1.89320 1.89208 -3.14063 0.00112 3.14051 -1.03852 1.03618 -3.14058 0.00115 3.14048 -1.03856 1.03615 3.14114 -3.14121 -0.00002 3.14147 0.00010 -3.14124 0.00028 0.00020 -3.14147 3.14134 -0.00027 -0.00009 3.14149 -3.14123 0.00030 0.00023 -3.14143 3.14133 -0.00027 -0.00012 3.14147 -0.00016 3.14148 3.14150 -0.00004 3.14035 -0.00085 -0.00131 3.14067 -0.00018 3.14149 3.14147 -0.00004 3.14068 -0.00114 -0.00098 3.14039 -0.00006 3.14153 3.14155 -0.00005 -0.00005 3.14154 3.14155 -0.00005 3.14153 0.00002 -0.00012 3.14155 3.14154 0.00002 -0.00014 3.14153 3.14089 -1.05039 1.04912 1.06226 -3.12902 -1.02951 -1.06369 1.02822 3.12774 3.14086 -1.05041 1.04910 1.06223 -3.12904 -1.02953 -1.06371 1.02820 3.12771 -3.14142 0.00009 0.00018 -3.14150 -3.14142 0.00010 0.00018 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000025 0.004635 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.253293e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 21 22 23 23 23 24 24 24 19 20 7 15 8 16 6 21 22 9 11 10 12 13 21 14 22 17 25 18 26 19 27 20 28 23 29 30 24 31 32 19 33 20 34 35 36 37 38 39 40 41 42 1.9659 1.9659 1.3975 1.4802 1.3975 1.4802 1.4294 1.3221 1.3221 1.433 1.4169 1.433 1.4169 1.4226 1.4644 1.4226 1.4644 1.4114 1.0928 1.4114 1.0928 1.4014 1.0934 1.4014 1.0934 1.5255 1.109 1.109 1.5255 1.109 1.109 1.4114 1.0936 1.4114 1.0936 1.1002 1.1002 1.1051 1.1031 1.1031 1.1051 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 6 5 3 3 9 4 4 10 7 7 13 8 8 14 7 7 17 8 8 18 9 9 19 10 10 20 3 3 3 23 23 29 4 4 4 24 24 31 11 11 19 12 12 20 1 1 13 2 2 14 5 5 9 6 6 10 15 15 15 37 37 38 16 16 16 40 40 41 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 16 21 22 9 11 11 10 12 12 13 21 21 14 22 22 17 25 25 18 26 26 19 27 27 20 28 28 23 29 30 29 30 30 24 31 32 31 32 32 19 33 33 20 34 34 13 17 17 14 18 18 9 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.4688 118.4689 111.5398 111.5397 115.9987 123.8082 120.1931 115.9986 123.8083 120.1931 118.83 120.2072 120.9628 118.83 120.2072 120.9628 120.2426 121.0509 118.7065 120.2425 121.0509 118.7065 120.0724 117.7829 122.1447 120.0724 117.7829 122.1447 106.7428 109.142 109.1595 111.4317 111.4511 108.8536 106.7428 109.1422 109.1594 111.4314 111.4514 108.8536 119.318 120.0344 120.6476 119.3181 120.0344 120.6476 119.5324 119.1236 121.344 119.5324 119.1236 121.3439 120.6582 121.1165 118.2253 120.6583 121.1164 118.2253 109.9314 110.7558 110.7235 108.476 108.4696 108.4155 109.9314 110.756 110.7233 108.4761 108.4695 108.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 7 7 7 16 16 8 8 8 21 6 6 5 5 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 21 21 7 7 13 13 8 8 22 22 8 8 14 14 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 11 11 33 33 12 12 34 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 7 7 15 15 15 8 8 16 16 16 6 21 21 22 22 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 19 19 20 20 20 9 11 23 29 30 10 12 24 31 32 22 9 35 10 36 13 21 13 21 17 25 17 25 14 22 14 22 18 26 18 26 19 27 19 27 5 35 5 35 20 28 20 28 6 36 6 36 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 13 1 13 2 14 2 -179.8387 0.18 179.9314 -59.5167 59.3466 -179.8365 0.1831 179.9296 -59.5187 59.3446 179.939 -179.9796 0.0547 180.0411 0.0497 -179.9664 0.05 0.0157 -179.968 179.9827 -0.0096 0.0021 180.0098 -179.9659 0.0503 0.0153 -179.9685 179.9819 -0.0106 0.0023 180.0097 -0.0243 179.9752 179.9592 -0.0412 179.9509 -0.0824 -0.0324 179.9343 -0.0236 179.9749 179.96 -0.0415 179.9379 -0.0705 -0.0455 179.9461 -0.0114 179.9991 179.9811 -0.0084 -0.0115 179.999 179.9812 -0.0083 179.998 0.0154 -0.0015 180.0159 179.9972 0.0147 -0.0012 180.0163 179.8573 -60.2803 60.0234 60.7827 -179.3549 -59.0512 -61.0358 58.8266 179.1302 179.8554 -60.282 60.0217 60.7807 -179.3567 -59.053 -61.0378 58.8248 179.1285 -179.9799 0.0027 0.0095 -180.0079 -179.9795 0.0031 0.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 436.01279999999974 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12.429746 6.979306 9.550208 5.208852 14.758968 13.364262 13.366997 0.000000 8.670707 8.722840 10.237355 2.666864 6.176897 5.983701 9.622643 3.998561 8.200296 4.895236 10.471556 4.810722 7.717880 6.246797 11.711757 2.176343 10.088101 6.175617 8.757254 6.771042 7.479227 4.785516 12.265416 1.103061 11.548172 4.639819 6.664526 7.013372 12.178870 12.039462 3.106304 2.533481 10.921976 6.922675 8.182196 3.925924 13.364199 11.942117 12.077758 1.791815 0.000000 8.672056 8.721974 10.239154 2.664220 6.177113 5.983430 9.624521 3.996977 8.201615 4.894029 10.473818 4.809320 7.719017 6.245757 11.714516 2.175943 10.090306 6.174540 8.758936 6.770069 7.480067 4.784632 12.268070 1.103077 11.550679 4.638233 6.664896 7.012386 12.048654 12.175816 2.534153 3.106138 10.924413 6.921673 8.182943 3.924533 13.367051 12.077887 11.946921 1.791753 1.789492 0.000000 0.1712448 0.0536404 0.0408889 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= 264 264 264 264 264 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 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= 15931 NPrTT= 79929 LenC2= 12433 LenP2D= 37689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 5.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -981.752544513467 -981.824210889175 -0.071666375708 -981.930601315208 -0.106390426033 -981.521209262496 0.409392052712 -982.056563587966 -0.535354325470 -982.083310198648 -0.026746610683 -982.090414170069 -0.007103971421 -982.090906891398 -0.000492721329 -982.090943987186 -0.000037095787 -982.090955772605 -0.000011785420 -982.090956713995 -0.000000941390 -982.090956828658 -0.000000114662 -982.090956835731 -0.000000007074 -982.090956836605 -0.000000000874 -982.090956836631 -0.000000000026 -982.090956836632 -0.000000000001 -982.090956837 16 9.604954424785e+02 -5.796696645020e+03 2.094218533576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114873. IVT= 253822 IEndB= 253822 NGot= 939524096 MDV= 187267904 LenX= 187267904 LenY= 187190179 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.05859607e-05 5.92072423e-04 2.78197773e+00 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 35 8 8 7 7 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 1 -0.006060453 -0.013930809 -0.015680330 0.006059947 0.013925914 -0.015684504 0.003492649 0.008320064 0.009346066 -0.003491617 -0.008319130 0.009348017 0.004348445 -0.002165374 -0.005600070 -0.004344852 0.002162282 -0.005602813 0.006201495 -0.004605061 -0.006955736 -0.006201313 0.004607566 -0.006950443 0.004722261 0.002787562 0.004066001 -0.004723197 -0.002782799 0.004063909 -0.001310331 0.003228633 0.003381094 0.001309665 -0.003229561 0.003382870 0.004270573 -0.008709726 -0.010540893 -0.004272125 0.008704316 -0.010545053 0.009909039 -0.000566705 -0.001832517 -0.009910360 0.000568387 -0.001831603 -0.012535898 -0.002187653 -0.000099591 0.012535702 0.002186887 -0.000103827 0.006229441 0.003356697 0.002910142 -0.006228549 -0.003356882 0.002911393 -0.019384523 0.003784366 0.006243590 0.019379957 -0.003777979 0.006252465 0.000458901 0.006741504 0.007295789 -0.000459031 -0.006740153 0.007298944 -0.003570140 0.001963880 0.003100894 0.003569775 -0.001962612 0.003100508 -0.000732688 0.001689362 0.002292934 0.000732897 -0.001688772 0.002294665 -0.004105110 0.002085634 0.001678757 -0.004066924 0.000966243 0.003114524 0.004105471 -0.002085822 0.001679372 0.004067262 -0.000965373 0.003114665 -0.000992398 -0.000769978 -0.000730131 0.000992854 0.000769797 -0.000730074 0.006304796 -0.002427965 -0.003800021 -0.006302343 0.002423412 -0.003808707 -0.003460572 0.002898387 0.003909659 -0.000064043 -0.003857468 0.001355819 -0.000982082 0.001589920 -0.003454942 0.003460605 -0.002897752 0.003909552 0.000066136 0.003858056 0.001354087 0.000980678 -0.001591297 -0.003454462 0.019384523 0.005842016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.106296442230 -982.106377241067 -0.000080798837 -982.106377290284 -0.000000049217 -982.106377547411 -0.000000257127 -982.106377662407 -0.000000114996 -982.106377671379 -0.000000008972 -982.106377672055 -0.000000000676 -982.106377672138 -0.000000000083 -982.106377672155 -0.000000000017 -982.106377672 9 9.596432338183e+02 -5.737915537658e+03 2.065467498306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114873. IVT= 253822 IEndB= 253822 NGot= 939524096 MDV= 187267904 LenX= 187267904 LenY= 187190179 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805199 -18.805199 -14.019528 -14.019508 -9.982671 -9.982669 -9.969349 -9.969349 -9.961316 -9.961316 -9.937388 -9.937384 -9.930739 -9.930738 -9.929996 -9.929996 -9.924624 -9.924623 -9.921172 -9.921169 -9.902145 -9.902145 -0.982365 -0.982360 -0.906472 -0.809429 -0.803773 -0.777938 -0.752291 -0.746728 -0.716275 -0.714334 -0.706759 -0.690743 -0.663591 -0.661237 -0.609320 -0.597344 -0.592876 -0.573961 -0.545644 -0.538957 -0.520762 -0.504170 -0.490114 -0.488674 -0.468100 -0.448041 -0.442154 -0.442127 -0.430246 -0.420213 -0.413432 -0.409244 -0.407355 -0.400430 -0.379358 -0.377164 -0.371713 -0.368103 -0.366096 -0.357502 -0.357206 -0.349441 -0.344347 -0.336739 -0.336712 -0.333647 -0.330615 -0.326906 -0.306077 -0.303831 -0.299066 -0.291918 -0.283100 -0.275307 -0.255866 -0.255634 -0.252147 -0.251942 -0.247152 -0.217553 -0.204219 -0.191304 -0.185092 -0.107182 -0.068603 -0.044755 -0.044688 -0.041968 -0.040228 -0.009233 0.004752 0.039117 0.039585 0.046976 0.047534 0.055372 0.055938 0.058736 0.059197 0.077282 0.077839 0.084933 0.086859 0.098448 0.104722 0.105494 0.120493 0.120583 0.130556 0.138639 0.151405 0.152740 0.152763 0.154490 0.158593 0.159478 0.168539 0.169421 0.175192 0.175200 0.177768 0.182795 0.184574 0.186800 0.190964 0.204894 0.215181 0.226249 0.227814 0.236043 0.246718 0.247768 0.250402 0.260251 0.260497 0.263254 0.274502 0.280840 0.282587 0.284446 0.285939 0.297716 0.299940 0.304532 0.305553 0.308375 0.312633 0.313584 0.330280 0.331252 0.345912 0.349203 0.352470 0.352638 0.353909 0.354915 0.366548 0.371113 0.386154 0.387208 0.388184 0.395148 0.397293 0.402301 0.404130 0.404828 0.407324 0.408829 0.409923 0.417743 0.429852 0.434162 0.435149 0.439849 0.444221 0.444882 0.466014 0.467145 0.472366 0.472490 0.477579 0.486751 0.509441 0.517173 0.521618 0.522270 0.529818 0.564297 0.582038 0.596307 0.601784 0.610403 0.614006 0.628485 0.633176 0.634121 0.636265 0.642609 0.667631 0.688874 0.697418 0.713912 0.749872 0.754041 0.782477 0.799218 0.815390 0.825916 0.830049 0.834432 0.854367 0.862699 0.885115 0.910532 0.928718 0.934407 0.936472 0.948610 0.955475 0.981895 0.982214 0.991743 1.011865 1.023753 1.037910 1.056612 1.056807 1.060610 1.060612 1.069801 1.069889 1.070810 1.079539 1.081690 1.109451 1.139474 1.181884 1.184770 1.253529 1.257181 1.269520 1.271050 1.298512 1.316102 1.322262 1.334390 1.426309 1.428617 1.465950 1.579172 1.785911 1.786111 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-0.20929 0.27080 0.16644 0.03425 -0.06909 -0.02149 0.06354 0.06364 0.00049 -0.21517 0.25101 -0.34365 -0.04343 0.15279 -0.04048 -0.09879 0.00714 -0.09775 0.03144 -0.06068 0.04136 -0.03703 0.05460 0.10573 -0.07237 -0.06410 0.12264 0.04805 -0.07286 0.00691 0.03932 0.00199 -0.11208 -0.15391 -0.03295 -0.07585 0.26980 -0.25788 0.04594 0.11371 -0.16106 0.09478 -0.10640 0.00008 0.06217 -0.12902 -0.13368 -0.12043 0.09321 0.04675 -0.05363 -0.31337 -0.32953 0.28700 -0.07882 0.34957 -0.09614 -0.11982 0.18787 -0.10821 -0.01891 0.28592 0.06843 -0.07349 0.19909 0.02221 -0.07838 0.14181 0.02170 0.33372 -0.28247 -0.18945 0.10863 -0.03388 0.05118 0.13353 -0.00680 0.09657 -0.09107 -0.06302 0.05860 -0.07820 0.01099 0.69063 -0.72520 0.18003 -0.36134 0.06975 -0.65278 -0.72895 -0.23901 -0.44140 0.11200 0.29200 -0.25686 0.15430 0.48455 -0.25389 -0.69446 -0.39016 1.13393 -0.95341 -0.86969 -0.81538 0.31247 -0.46544 -0.61492 -0.05321 0.05540 -0.28034 -0.29274 -0.13360 0.12125 0.20852 0.18789 -0.05014 0.09526 0.08705 -0.00433 0.05218 0.05148 0.02220 0.03849 0.01073 0.01381 -0.03516 -0.03096 -0.01627 0.01645 -0.05535 0.05530 -0.02419 0.02438 0.00380 0.00355 -0.00158 -0.06581 -0.09320 -0.06631 -0.00201 0.00113 0.00191 -0.00122 -0.00333 0.00267 0.00087 0.00129 -0.00286 0.00305 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21384 0.78516 1.36221 0.93858 1.35870 0.53445 0.18748 0.56098 0.03089 0.00873 0.02213 1.21384 0.78516 1.36221 0.93858 1.35870 0.53444 0.18749 0.56098 0.03089 0.00873 0.02213 1.13232 0.85935 0.94341 0.90894 1.14918 0.97992 1.30231 0.34515 0.18254 0.46843 1.13232 0.85935 0.94341 0.90894 1.14919 0.97992 1.30231 0.34515 0.18254 0.46843 1.15997 0.83003 0.90289 0.82658 0.87331 1.12779 0.84200 -0.02121 0.24999 0.29403 1.15997 0.83003 0.90289 0.82658 0.87330 1.12779 0.84200 -0.02121 0.24999 0.29403 1.17444 0.81388 0.77359 0.33389 0.95735 0.77001 0.80424 -0.02507 -0.04695 0.20001 1.17444 0.81388 0.77359 0.33389 0.95735 0.77001 0.80424 -0.02506 -0.04695 0.20001 1.17431 0.81390 0.75299 0.45019 0.90342 0.91013 0.80813 -0.09839 -0.20137 0.23562 1.17431 0.81390 0.75299 0.45019 0.90342 0.91013 0.80813 -0.09839 -0.20137 0.23562 1.17430 0.81414 0.74780 0.51994 0.91715 0.92140 0.80337 0.10804 0.05397 0.28366 1.17430 0.81414 0.74780 0.51994 0.91715 0.92140 0.80337 0.10804 0.05397 0.28366 1.17437 0.81393 0.75496 0.56255 0.94207 0.92374 0.74948 0.08911 0.06894 0.19857 1.17437 0.81393 0.75496 0.56255 0.94206 0.92374 0.74948 0.08911 0.06894 0.19857 1.17443 0.81420 0.74857 0.61068 0.79794 0.81312 0.96632 0.09955 0.04458 0.17596 1.17443 0.81420 0.74857 0.61068 0.79794 0.81312 0.96632 0.09955 0.04458 0.17596 1.17440 0.81405 0.75577 0.53523 0.94066 0.90827 0.75868 0.11727 -0.03521 0.21864 1.17440 0.81405 0.75577 0.53523 0.94066 0.90827 0.75868 0.11727 -0.03522 0.21864 1.17449 0.81400 0.74200 0.68689 0.94365 0.75623 0.83685 0.02735 -0.02347 0.27671 1.17449 0.81400 0.74200 0.68689 0.94365 0.75623 0.83685 0.02735 -0.02347 0.27671 1.17444 0.81397 0.77522 0.51610 0.89458 0.96026 0.72002 0.07569 0.21437 0.20522 1.17444 0.81397 0.77522 0.51610 0.89458 0.96026 0.72002 0.07569 0.21437 0.20522 1.17421 0.81433 0.72514 0.69270 0.91768 0.86381 0.93983 0.19260 0.12599 0.23547 1.17421 0.81433 0.72514 0.69270 0.91768 0.86381 0.93983 0.19259 0.12599 0.23547 0.51555 0.23169 0.51555 0.23169 0.50659 0.19840 0.50659 0.19840 0.51442 0.27258 0.51441 0.27242 0.51442 0.27258 0.51441 0.27242 0.51232 0.23770 0.51232 0.23770 0.50667 0.21352 0.50667 0.21352 0.50711 0.28220 0.50804 0.25652 0.50801 0.25652 0.50711 0.28220 0.50804 0.25652 0.50801 0.25652 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 Br O O N N 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 H -0.003138 -0.003138 -0.271574 -0.271574 -0.085385 -0.085385 0.244616 0.244616 0.251073 0.251072 -0.343767 -0.343767 -0.277703 -0.277703 -0.245342 -0.245342 -0.187768 -0.187767 -0.234707 -0.234707 -0.349867 -0.349867 -0.681770 -0.681770 0.252766 0.252766 0.295014 0.295014 0.212996 0.213162 0.212995 0.213163 0.249982 0.249982 0.279804 0.279804 0.210692 0.235443 0.235472 0.210692 0.235443 0.235473 0.00000 -6.07086589e-06 -4.19020408e-06 7.50032706e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0191 0.0191 -111.5361 -151.3018 -164.8928 -43.5436 0.0084 -0.0020 31.0408 -8.7249 -22.3159 -43.5436 0.0084 -0.0020 0.2136 0.1392 124.0013 0.1241 0.0904 28.5215 0.1020 0.0516 38.0677 10.7031 -15124.7362 -6159.1377 -276.1994 -1711.7553 0.4798 -1106.9520 0.4994 0.2851 0.5729 -3712.5577 -3116.4311 -1145.9672 0.1169 0.1578 -241.3476 0 -982.1063777 7.425E-9 4.593E-5 23.0780752,-6.4867645,-16.5913108,-32.3736357,0.006267,-0.0014511 C01 [X(C18H18Br2N2O2)] -0.0000061 -0.0000042 0.0075003 @ 0.000000505 0.000014137 0.000004059 -0.000000575 -0.000014091 0.000004146 -0.000084172 0.000034887 0.000061530 0.000084376 -0.000034800 0.000061569 -0.000164906 -0.000220201 0.000018465 0.000164755 0.000220305 0.000023441 0.000002276 0.000004755 -0.000020303 -0.000002250 -0.000005048 -0.000023315 0.000054006 0.000017429 0.000009743 -0.000054747 -0.000017281 -0.000005126 -0.000035271 -0.000004616 0.000010684 0.000035263 0.000004565 0.000012535 -0.000000833 -0.000010047 0.000006678 0.000000986 0.000009886 0.000004187 0.000051689 -0.000104493 -0.000067281 -0.000051591 0.000104642 -0.000067168 0.000011781 0.000058737 -0.000003565 -0.000011749 -0.000058750 -0.000003710 0.000008227 -0.000051433 -0.000023057 -0.000008187 0.000051347 -0.000022165 -0.000001471 0.000034935 -0.000090241 0.000002012 -0.000034963 -0.000053124 -0.000016706 0.000033054 -0.000016597 0.000016572 -0.000033260 -0.000016590 0.000005814 0.000025832 0.000008245 -0.000005872 -0.000025869 0.000008234 0.000001432 0.000004757 0.000016598 -0.000001429 -0.000004694 0.000017333 -0.000003664 0.000022642 0.000008482 -0.000002092 -0.000002621 0.000014152 0.000003534 -0.000022353 0.000008453 0.000002187 0.000002445 0.000014114 -0.000001255 -0.000023133 0.000001006 0.000001254 0.000023162 0.000000856 -0.000036390 -0.000000271 0.000042231 0.000036418 0.000000301 0.000032615 0.000003113 -0.000003388 0.000009818 0.000013028 -0.000014361 0.000004355 0.000008683 0.000007553 -0.000002864 -0.000003118 0.000003416 0.000009949 -0.000012997 0.000014424 0.000004419 -0.000008636 -0.000007539 -0.000002789 436.01279999999974 AuxInfo=1/0/N:23,24,15,16,17,18,11,12,13,14,21,22,9,10,19,20,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42BrBrOON2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s8;s7;s8;s9;s10;s3;s4;s11;s12;s1s13s17;s2s14s18;s5s9;s6s10;s15;s16;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000289098 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.01279999999974 0 1 AuxInfo=1/0/N:23,24,15,16,17,18,11,12,13,14,21,22,9,10,19,20,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42BrBrOON2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s8;s7;s8;s9;s10;s3;s4;s11;s12;s1s13s17;s2s14s18;s5s9;s6s10;s15;s16;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30116.inp" -scrdir="/scratch/" chk=000289098-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 000289098 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 79 16 16 14 14 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 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 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| 0.000240 0.000060 0.011259 0.004562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.6984422590 278 638 278 85 85 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 0 436.01279999999974 AuxInfo=1/0/N:23,24,15,16,17,18,11,12,13,14,21,22,9,10,19,20,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42BrBrOON2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s8;s7;s8;s9;s10;s3;s4;s11;s12;s1s13s17;s2s14s18;s5s9;s6s10;s15;s16;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.516923 0.000000 6.177414 8.897568 0.000000 8.897535 6.177414 8.830648 0.000000 5.552141 6.966488 4.104498 4.812982 0.000000 6.966483 5.552146 4.812990 4.104495 1.429361 0.000000 4.782021 9.546095 1.397485 8.526188 3.717676 4.781131 0.000000 9.546073 4.782021 8.526197 1.397485 4.781128 3.717676 8.444970 0.000000 4.261373 8.857417 2.400453 7.176645 2.422166 3.664830 1.433011 7.202884 0.000000 8.857402 4.261373 7.176657 2.400453 3.664828 2.422166 7.202887 1.433012 6.045878 0.000000 4.248501 10.961937 2.482758 9.628230 4.891874 6.080134 1.416902 9.670987 2.470507 8.488216 0.000000 10.961914 4.248501 9.628243 2.482758 6.080131 4.891874 9.670989 1.416901 8.488214 2.470507 10.943204 0.000000 2.923093 9.769645 3.704499 7.135854 2.871638 4.292890 2.458330 7.434311 1.422600 6.473498 2.831670 8.804097 0.000000 9.769637 2.923094 7.135873 3.704499 4.292891 2.871639 7.434322 2.458331 6.473503 1.422600 8.804107 2.831671 7.162915 0.000000 7.059192 9.874281 1.480183 10.285705 5.583425 6.232460 2.473048 9.926701 3.763437 8.550410 2.894099 10.977144 4.930773 8.386770 0.000000 9.874239 7.059194 10.285702 1.480183 6.232450 5.583421 9.926688 2.473048 8.550395 3.763437 10.977126 2.894102 8.386745 4.930774 11.747035 0.000000 2.925314 11.694721 3.756056 9.584837 5.119222 6.465462 2.452392 9.830133 2.848531 8.783464 1.411424 11.174602 2.452269 9.307373 4.305344 10.837308 0.000000 11.694704 2.925313 9.584855 3.756056 6.465460 5.119223 9.830141 2.452391 8.783466 2.848530 11.174608 1.411424 9.307367 2.452269 10.837333 4.305347 11.574718 0.000000 1.965873 11.139127 4.211705 8.417811 4.272104 5.690227 2.816167 8.794082 2.446563 7.867568 2.436184 10.175942 1.401391 8.561414 5.132253 9.605426 1.411388 10.705279 0.000000 11.139118 1.965873 8.417834 4.211706 5.690229 4.272106 8.794095 2.816167 7.867575 2.446562 10.175953 2.436184 8.561414 1.401391 9.605456 5.132255 10.705286 1.411388 9.960726 0.000000 5.428317 7.401036 2.782389 6.095379 1.322117 2.275681 2.511880 5.937542 1.464382 4.694368 3.809094 7.160509 2.512324 5.024651 4.261523 7.532668 4.312892 7.368260 3.791766 6.413717 0.000000 7.401023 5.428318 6.095385 2.782387 2.275679 1.322117 5.937542 2.511880 4.694366 1.464382 7.160507 3.809093 5.024645 2.512323 7.532677 4.261520 7.368256 4.312891 6.413710 3.791766 3.436620 0.000000 8.468065 9.240241 2.412251 10.579428 6.150699 6.476390 3.730770 10.024635 4.800417 8.601484 4.389034 10.925497 6.115064 8.186146 1.525474 12.059120 5.794611 10.590696 6.513462 9.270177 4.883993 7.797753 0.000000 9.240188 8.468067 10.579416 2.412251 6.476375 6.150693 10.024612 3.730771 8.601461 4.800416 10.925468 4.389037 8.186112 6.115064 12.059109 1.525475 10.590660 5.794614 9.270137 6.513464 7.797739 4.883989 12.550131 0.000000 5.085403 11.595212 2.767315 10.644494 5.864710 6.971372 2.190707 10.622278 3.467949 9.392707 1.092815 11.859843 3.924284 9.603492 2.576837 12.013715 2.160576 12.012173 3.419877 10.949241 4.699363 8.111378 4.093212 11.998808 0.000000 11.595185 5.085402 10.644505 2.767317 6.971368 5.864711 10.622279 2.190706 9.392703 3.467950 11.859840 1.092815 9.603480 3.924285 12.013731 2.576842 12.012164 2.160575 10.949226 3.419877 8.111378 4.699362 11.998835 4.093218 12.804157 0.000000 3.054659 9.469307 4.559757 6.233835 2.517811 3.917163 3.438351 6.670716 2.160889 5.853961 3.924818 8.070603 1.093413 6.717151 5.883145 7.419368 3.453387 8.701905 2.188606 8.091973 2.701096 4.389902 6.961040 7.138542 5.017532 8.801111 0.000000 9.469306 3.054661 6.233858 4.559756 3.917167 2.517814 6.670732 3.438351 5.853971 2.160888 8.070618 3.924818 6.717157 1.093412 7.419398 5.883144 8.701917 3.453386 8.091979 2.188605 4.389912 2.701096 7.138579 6.961039 8.801129 5.017532 6.428378 0.000000 6.989337 10.550222 2.120727 10.785213 6.057619 6.792891 2.757017 10.482664 4.094158 9.128855 2.835782 11.561535 5.114260 9.017609 1.109036 12.231709 4.180230 11.460600 5.136238 10.249501 4.758243 8.067416 2.189378 12.482337 2.332313 12.584597 6.109330 8.071598 0.000000 6.987870 10.546501 2.120913 10.779910 6.054252 6.789261 2.756077 10.477456 4.092073 9.124281 2.836001 11.556082 5.112206 9.013492 1.108985 12.225414 4.179730 11.455454 5.134761 10.245016 4.755482 8.063168 2.189583 12.476038 2.334647 12.578831 6.106989 8.068309 1.804078 0.000000 10.550277 6.989360 10.785321 2.120730 6.792996 6.057680 10.482759 2.757035 9.128958 4.094183 11.561617 2.835795 9.017700 5.114289 12.231807 1.109036 11.460673 4.180248 10.249576 5.136263 8.067540 4.758264 12.482445 2.189375 12.584676 2.332316 8.071693 6.109358 12.667128 12.788462 0.000000 10.546363 6.987854 10.779802 2.120910 6.789138 6.054186 10.477339 2.756060 9.124151 4.092050 11.555968 2.835994 9.013354 5.112183 12.225322 1.108985 11.455334 4.179720 10.244885 5.134744 8.063030 4.755457 12.475959 2.189587 12.578724 2.334656 8.068156 6.106963 12.788280 12.653834 1.804079 0.000000 3.026928 12.785571 4.651832 10.566295 6.190191 7.549788 3.443012 10.867406 3.942124 9.850490 2.175594 12.224554 3.442102 10.397205 4.954911 11.778842 1.093597 12.652559 2.182103 11.795877 5.406489 8.424443 6.478065 11.449160 2.483724 13.042253 4.359821 9.795425 4.699437 4.699517 12.411680 12.406218 0.000000 12.785554 3.026927 10.566316 4.651833 7.549788 6.190192 10.867416 3.443012 9.850494 3.942123 12.224563 2.175594 10.397201 3.442103 11.778871 4.954914 12.652561 1.093597 11.795872 2.182104 8.424448 5.406488 11.449201 6.478069 13.042265 2.483723 9.795414 4.359822 12.411617 12.406335 4.699451 4.699512 13.732893 0.000000 6.408277 6.833429 2.401010 6.530719 2.112294 2.446365 2.719038 6.139266 2.208782 4.777298 4.131343 7.227304 3.488946 4.786014 3.789553 8.003799 4.925809 7.221394 4.653431 6.113808 1.100184 3.757622 4.104715 8.445666 4.838886 8.245210 3.791928 3.963371 4.400073 4.397943 8.478417 8.473885 6.001960 8.227865 0.000000 6.833409 6.408278 6.530719 2.401005 2.446361 2.112293 6.139260 2.719037 4.777291 2.208782 7.227295 4.131341 4.786002 3.488946 8.003801 3.789547 7.221383 4.925806 6.113794 4.653430 3.757619 1.100184 8.445674 4.104707 8.245203 4.838884 3.963355 3.791928 8.478311 8.473991 4.400127 4.397879 8.227852 6.001959 4.341645 0.000000 9.222902 10.108860 3.384667 11.681096 7.245082 7.579200 4.601820 11.108372 5.783934 9.681755 5.022086 11.982049 7.041612 9.218647 2.167411 13.161020 6.429189 11.600286 7.299660 10.258514 5.967241 8.900064 1.105097 13.654494 4.506927 13.060428 7.940183 8.156572 2.534218 2.536113 13.577511 13.570817 6.979301 12.429789 5.208859 9.550216 0.000000 8.722837 8.670852 2.666846 10.237450 5.983742 6.177005 3.998554 9.622750 4.895232 8.200418 4.810714 10.471664 6.246796 7.718017 2.176340 11.711837 6.175612 10.088217 6.771039 8.757385 4.785515 7.479351 1.103062 12.265484 4.639809 11.548272 7.013373 6.664681 3.106304 2.533485 12.179046 12.039448 6.922670 10.922090 3.925967 8.182284 1.791814 0.000000 8.721974 8.672017 2.664236 10.239088 5.983403 6.177034 3.996982 9.624462 4.894035 8.201543 4.809322 10.473772 6.245759 7.718949 2.175945 11.714463 6.174540 10.090265 6.770070 8.758887 4.784643 7.479975 1.103077 12.268010 4.638234 11.550640 7.012389 6.664815 2.534150 3.106137 12.048703 12.175676 6.921672 10.924381 3.924505 8.182875 1.791754 1.789492 0.000000 10.108803 9.222905 11.681084 3.384667 7.579185 7.245076 11.108349 4.601820 9.681731 5.783934 11.982018 5.022089 9.218612 7.041613 13.161009 2.167411 11.600248 6.429192 10.258472 7.299662 8.900049 5.967236 13.654494 1.105098 13.060399 4.506933 8.156534 7.940182 13.577407 13.570891 2.534200 2.536130 12.429745 6.979306 9.550208 5.208852 14.758967 13.364261 13.366996 0.000000 8.670707 8.722840 10.237355 2.666863 6.176896 5.983701 9.622642 3.998560 8.200296 4.895236 10.471556 4.810721 7.717880 6.246797 11.711756 2.176343 10.088101 6.175616 8.757254 6.771041 7.479226 4.785516 12.265416 1.103061 11.548172 4.639819 6.664525 7.013372 12.178869 12.039462 3.106304 2.533481 10.921975 6.922675 8.182195 3.925924 13.364198 11.942116 12.077758 1.791815 0.000000 8.672056 8.721974 10.239155 2.664220 6.177113 5.983431 9.624521 3.996977 8.201616 4.894030 10.473818 4.809320 7.719018 6.245757 11.714516 2.175943 10.090307 6.174539 8.758937 6.770069 7.480068 4.784633 12.268070 1.103077 11.550680 4.638234 6.664897 7.012386 12.048654 12.175817 2.534153 3.106138 10.924413 6.921673 8.182943 3.924533 13.367051 12.077887 11.946921 1.791753 1.789493 0.000000 C18H18Br2N2O2 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 0 436.01279999999974 AuxInfo=1/0/N:23,24,15,16,17,18,11,12,13,14,21,22,9,10,19,20,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:42BrBrOON2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s8;s7;s8;s9;s10;s3;s4;s11;s12;s1s13s17;s2s14s18;s5s9;s6s10;s15;s16;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1712448 0.0536404 0.0408889 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= 15931 NPrTT= 79929 LenC2= 12433 LenP2D= 37689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 5.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -981.798775489775 -981.882863026068 -0.084087536294 -982.062961891526 -0.180098865458 -982.053035668082 0.009926223444 -982.103255653980 -0.050219985898 -982.106140744218 -0.002885090237 -982.106362846263 -0.000222102045 -982.106422515737 -0.000059669474 -982.106426580229 -0.000004064492 -982.106426972617 -0.000000392388 -982.106427011170 -0.000000038553 -982.106427015307 -0.000000004136 -982.106427015876 -0.000000000569 -982.106427015889 -0.000000000013 -982.106427015888 0.000000000001 -982.106427016 15 9.596430492409e+02 -5.737915164197e+03 2.065467245681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254278 IEndB= 254278 NGot= 402653184 MDV= 402493109 LenX= 402493109 LenY= 402415384 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= 402652482 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. 128 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.83D+03 3.64D+01. AX will form 128 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.45D+02 4.03D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.45D+00 1.63D-01. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.27D-03 3.00D-03. 96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.80D-07 5.59D-05. 19 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.33D-11 3.54D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.19D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 521.394 -18.148 355.619 -0.031 -0.039 108.890 916.203 -82.535 640.347 -0.044 -0.070 167.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4898.800S 2018-04-13T22:28:25.000+02:00 -18.80521 -18.80521 -14.01953 -14.01951 -9.98267 -9.98267 -9.96935 -9.96935 -9.96132 -9.96132 -9.93739 -9.93738 -9.93073 -9.93073 -9.93000 -9.93000 -9.92462 -9.92462 -9.92117 -9.92117 -9.90215 -9.90215 -0.98237 -0.98236 -0.90647 -0.80943 -0.80378 -0.77794 -0.75229 -0.74673 -0.71628 -0.71434 -0.70676 -0.69074 -0.66359 -0.66124 -0.60932 -0.59734 -0.59288 -0.57396 -0.54564 -0.53896 -0.52076 -0.50417 -0.49012 -0.48868 -0.46810 -0.44804 -0.44216 -0.44213 -0.43025 -0.42022 -0.41343 -0.40925 -0.40735 -0.40043 -0.37936 -0.37716 -0.37171 -0.36811 -0.36610 -0.35750 -0.35721 -0.34944 -0.34435 -0.33674 -0.33671 -0.33365 -0.33062 -0.32691 -0.30608 -0.30383 -0.29907 -0.29192 -0.28310 -0.27531 -0.25587 -0.25564 -0.25215 -0.25194 -0.24715 -0.21756 -0.20422 -0.19131 -0.18509 -0.10718 -0.06860 -0.04476 -0.04469 -0.04196 -0.04022 -0.00924 0.00475 0.03911 0.03958 0.04695 0.04750 0.05525 0.05582 0.05872 0.05918 0.07727 0.07783 0.08493 0.08686 0.09846 0.10472 0.10549 0.12049 0.12058 0.13055 0.13863 0.15140 0.15274 0.15276 0.15448 0.15859 0.15947 0.16855 0.16942 0.17519 0.17520 0.17777 0.18279 0.18458 0.18680 0.19097 0.20491 0.21519 0.22623 0.22781 0.23605 0.24670 0.24782 0.25036 0.26025 0.26049 0.26325 0.27450 0.28084 0.28256 0.28446 0.28591 0.29772 0.29998 0.30451 0.30557 0.30835 0.31268 0.31361 0.33029 0.33125 0.34590 0.34923 0.35249 0.35263 0.35392 0.35496 0.36654 0.37111 0.38614 0.38719 0.38818 0.39518 0.39729 0.40226 0.40410 0.40481 0.40731 0.40882 0.40993 0.41774 0.42984 0.43417 0.43512 0.43981 0.44423 0.44489 0.46596 0.46710 0.47234 0.47249 0.47756 0.48671 0.50943 0.51713 0.52158 0.52225 0.52979 0.56420 0.58203 0.59631 0.60179 0.61040 0.61403 0.62843 0.63315 0.63411 0.63626 0.64259 0.66764 0.68887 0.69741 0.71391 0.74987 0.75406 0.78248 0.79920 0.81538 0.82591 0.83005 0.83444 0.85436 0.86269 0.88513 0.91053 0.92872 0.93441 0.93646 0.94861 0.95550 0.98195 0.98225 0.99173 1.01185 1.02380 1.03791 1.05662 1.05680 1.06060 1.06060 1.06979 1.06988 1.07083 1.07955 1.08171 1.10952 1.13955 1.18195 1.18483 1.25352 1.25718 1.26951 1.27105 1.29855 1.31610 1.32227 1.33438 1.42630 1.42862 1.46591 1.57912 1.78588 1.78608 7.57020 7.62222 22.26572 22.27215 22.48592 22.48621 22.50772 22.50818 22.56097 22.56323 22.59444 22.61673 22.61759 22.61836 22.67271 22.67956 22.68863 22.69205 22.77110 22.77169 31.49436 31.55721 41.55202 41.55220 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 Br O O N N 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 H -0.003131 -0.003131 -0.271509 -0.271509 -0.085347 -0.085347 0.244607 0.244606 0.251206 0.251206 -0.343747 -0.343748 -0.277726 -0.277727 -0.245490 -0.245490 -0.187741 -0.187739 -0.234783 -0.234783 -0.350006 -0.350006 -0.681759 -0.681759 0.252753 0.252753 0.294988 0.294988 0.213027 0.213195 0.213026 0.213195 0.249999 0.249999 0.279836 0.279836 0.210702 0.235448 0.235477 0.210702 0.235448 0.235478 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 Br Br O O N N C C C C C C C C C C C C C C C C C C -0.003131 -0.003131 -0.271509 -0.271509 -0.085347 -0.085347 0.244607 0.244606 0.251206 0.251206 -0.090994 -0.090994 0.017262 0.017261 0.180732 0.180731 0.062259 0.062260 -0.234783 -0.234783 -0.070170 -0.070170 -0.000132 -0.000131 0.00000 -7.35593605e-06 -3.13804945e-06 7.49814245e-03 5.21394045e+02 -1.81481282e+01 3.55619183e+02 -3.06738111e-02 -3.92975690e-02 1.08889906e+02 -2.3835 -0.0007 -0.0006 0.0003 2.6700 4.7342 8.3496 21.8631 29.8148 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 8.3496 21.8631 29.8148 50.1044 52.8349 53.2183 81.7058 82.1046 107.4326 115.3368 119.3613 121.5185 128.5414 153.3416 171.2161 176.6302 201.3328 233.0597 233.9218 242.2884 243.7185 247.2400 249.6721 292.3264 303.0119 345.2289 359.4776 363.0845 373.7526 418.6238 423.9596 471.8798 488.6626 521.5642 556.0887 565.1729 568.1896 621.3214 624.2217 629.6989 665.6114 731.8575 738.3892 764.7670 771.9872 801.4686 801.5746 832.5461 832.5809 880.4980 889.6085 903.8134 908.8257 924.2749 925.2682 940.9052 942.0957 977.0325 985.7827 996.2278 1032.6220 1033.0703 1072.8148 1073.8170 1113.2189 1114.8221 1121.1084 1125.6068 1135.6402 1135.6422 1196.7899 1199.6110 1226.0293 1233.9656 1261.0429 1261.0488 1263.4491 1263.4531 1293.0554 1330.8439 1364.2880 1366.2284 1379.0374 1381.5172 1401.3522 1402.9544 1403.0072 1407.1538 1457.9033 1459.2744 1462.2613 1462.2661 1478.7415 1478.7820 1489.8498 1490.1294 1496.4081 1560.1553 1570.1346 1589.8638 1592.7837 1593.3153 2961.8537 2961.9655 2999.6293 2999.6414 3022.5675 3022.5896 3085.4392 3088.6650 3096.5826 3096.6188 3109.9152 3109.9324 3159.1666 3159.2728 3172.9173 3172.9496 3178.8918 3178.9050 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