Gaussian 09 GINC-KIMIK2028 CBGUSER 000266868 EM64L-G09RevD.01 3-Mar-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 444.03479999999973 0 1 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3291.inp" -scrdir="/scratch/" chk=000266868.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 000266868 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 79 79 16 14 14 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 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 23 24 7 6 8 27 6 9 28 7 26 10 11 13 12 14 15 16 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 25 39 25 40 41 1.9069 1.9077 1.2072 1.4859 1.4207 1.0252 1.4712 1.4123 1.0266 1.5679 1.1274 1.4864 1.4144 1.4107 1.417 1.4099 1.4018 1.4032 1.3925 1.0881 1.3915 1.0878 1.395 1.089 1.3952 1.0871 1.3972 1.0929 1.3971 1.0915 1.3994 1.0925 1.3993 1.0921 1.3965 1.0922 1.3964 1.0924 1.3992 1.0897 1.3991 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 6 9 4 4 4 5 5 7 3 3 6 4 4 11 5 5 12 7 7 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 1 1 17 2 2 18 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 27 27 9 28 28 5 7 26 7 26 26 6 10 10 11 13 13 12 14 14 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 25 39 39 25 40 40 17 19 19 18 20 20 22 41 41 120.5334 113.4804 115.162 122.9308 115.0643 116.976 114.5876 104.8496 110.6378 106.6923 109.5692 110.3024 120.0685 124.5268 115.3888 118.688 121.2633 119.8459 117.5473 122.5434 119.8409 120.9793 118.7172 120.2893 119.891 120.5203 119.5885 119.892 120.4663 119.6378 119.8758 120.642 119.4779 119.7933 121.1132 119.0935 119.6543 120.3416 119.9947 119.7401 119.9225 120.3369 119.5915 119.8448 120.5631 119.5894 119.8447 120.5658 119.641 119.7208 120.6381 119.7497 119.6119 120.6382 120.1306 119.8405 120.0286 120.0196 119.9051 120.074 119.3939 119.4523 121.1538 119.3655 119.5024 121.1321 120.1553 119.9232 119.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 8 8 8 27 27 27 6 6 27 27 9 9 9 28 28 28 6 6 28 28 4 4 5 5 26 26 3 3 6 6 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 7 7 16 16 7 7 15 15 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 7 26 5 7 26 11 13 11 13 4 7 26 4 7 26 12 14 12 14 3 10 3 10 3 10 15 16 15 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 22 41 22 41 21 41 21 41 104.1297 -139.2479 -20.3377 -38.4706 78.1517 -162.9381 -152.479 32.705 -10.466 174.718 -75.2369 169.2036 49.7945 78.8616 -36.698 -156.1071 168.4851 -14.5326 14.8446 -168.1732 -86.6803 94.7055 35.2512 -143.3631 154.1839 -24.4304 130.0625 -48.5728 -51.3932 129.9715 -174.6108 5.233 0.2805 -179.8757 174.7189 -4.5248 -0.0378 -179.2815 176.4221 -2.8468 -0.6452 -179.9141 -176.4014 3.6432 0.514 -179.4414 -179.3535 -0.4662 -0.7396 178.1476 179.8813 0.1438 1.2364 -178.5011 -0.3555 179.9124 179.7992 0.0671 0.443 -179.6644 179.718 -0.3893 -0.126 -179.9853 179.1266 -0.7328 -0.1848 179.9989 179.7716 -0.0448 -0.1543 179.6466 -179.0454 0.7554 -0.838 179.5869 178.8984 -0.6767 -179.7858 0.1928 -0.0557 179.9229 179.7871 -0.1131 -0.1047 179.995 -179.9713 0.0501 -0.1133 179.9081 -179.9179 -0.0178 -0.1035 179.7967 0.5504 -179.7384 -179.2501 0.4611 -0.0507 -179.7619 179.5236 -0.1876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 16290 NPrTT= 82353 LenC2= 14337 LenP2D= 44614. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T EigKep= 6.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00259 0.00701 0.00789 0.01067 0.01383 0.01586 0.01755 0.01804 0.01849 0.01924 0.01955 0.02011 0.02035 0.02047 0.02054 0.02070 0.02085 0.02092 0.02106 0.02110 0.02110 0.02113 0.02115 0.02116 0.02120 0.02124 0.02131 0.02136 0.02144 0.02145 0.02151 0.02159 0.02176 0.03170 0.03495 0.06317 0.06778 0.07253 0.15638 0.15792 0.15980 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16058 0.16090 0.16194 0.17807 0.17919 0.18568 0.19480 0.21973 0.22001 0.22007 0.22015 0.22267 0.22477 0.22986 0.23504 0.23636 0.24039 0.24556 0.24638 0.24998 0.25003 0.25207 0.25536 0.30197 0.31426 0.32128 0.33772 0.34023 0.34526 0.34534 0.34554 0.34565 0.34597 0.34734 0.34827 0.34857 0.34876 0.34958 0.35033 0.35063 0.35403 0.37792 0.40647 0.40873 0.41432 0.41507 0.41692 0.41741 0.42868 0.43417 0.43463 0.43672 0.44440 0.44729 0.45028 0.45140 0.45337 0.45824 0.45881 0.46150 0.46189 0.46308 0.46758 0.48649 0.50386 0.85286 RFO step: Lambda=-1.49982965D-07. 1 2 3 0.00232773 0.00000416 0.00000000 0.00000232 0.00000146 0.00000146 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.71163 3.71877 2.40069 2.79723 2.64746 1.93164 2.73239 2.64331 1.93890 2.96624 2.08827 2.81562 2.69730 2.69762 2.69563 2.69116 2.68721 2.69206 2.65782 2.07241 2.66033 2.07224 2.66822 2.06926 2.66787 2.06548 2.66482 2.06586 2.65878 2.06881 2.66783 2.06711 2.66688 2.06718 2.65965 2.06741 2.66025 2.06736 2.67302 2.06926 2.67681 2.06951 2.07039 2.23586 1.99963 2.04553 2.20379 1.98881 2.09056 1.99200 1.86871 1.87860 1.85626 1.94443 1.92219 2.06075 2.11860 2.10338 2.06830 2.15588 2.05900 2.07373 2.14370 2.06576 2.15562 2.04904 2.07834 2.11765 2.08672 2.07882 2.11353 2.08866 2.08096 2.10712 2.12057 2.05537 2.10551 2.11081 2.06639 2.09857 2.11267 2.07159 2.10406 2.06337 2.11575 2.08589 2.09290 2.10439 2.08350 2.09492 2.10476 2.09362 2.08729 2.10228 2.09065 2.08940 2.10305 2.09868 2.08943 2.09507 2.09391 2.09393 2.09534 2.08900 2.09111 2.10307 2.08683 2.08902 2.10731 2.09280 2.09446 2.09593 2.11426 -2.11974 -0.05348 -0.95392 1.09527 -3.12166 3.11579 -0.02954 -0.10088 3.03698 -1.28525 2.94160 0.84678 1.84966 -0.20668 -2.30149 -3.04622 0.09449 0.10241 -3.04006 -1.79629 1.31368 0.34003 -2.83319 2.44920 -0.72402 3.08878 -0.07395 -0.02012 3.10033 3.13051 -0.00828 -0.00756 3.13683 -3.13175 -0.00752 0.00613 3.13036 3.13164 -0.00181 -0.00911 3.14062 -3.12575 0.04945 0.01497 -3.09302 3.11784 -0.05275 -0.00227 3.11032 -3.11681 0.02097 0.00461 -3.14080 0.00622 -3.13831 -3.13816 0.00050 -0.00233 -3.13918 3.13117 -0.00569 -0.00344 3.13540 -3.12831 0.01054 -0.00940 -3.13727 3.09943 -0.02844 -0.00231 3.13287 -3.11557 0.01961 -0.00236 3.13758 -3.14003 -0.00008 3.13584 -0.00331 -0.00280 3.14124 -3.14107 0.00823 -0.00424 -3.13813 -3.13720 0.00195 0.00717 -3.13687 -3.13629 -0.00241 -0.00853 3.12535 0.00460 -3.13898 -3.13056 0.00905 -0.00226 3.14132 3.14099 0.00138 -0.00002 -0.00002 0.00008 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00005 -0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 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0.00001 0.00003 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00020 -0.00002 0.00024 -0.00006 -0.00024 0.00010 -0.00022 0.00013 0.00004 -0.00009 0.00002 -0.00020 0.00016 0.00001 -0.00004 0.00006 -0.00001 -0.00007 0.00006 0.00001 0.00011 -0.00002 -0.00010 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00014 -0.00018 0.00006 -0.00015 0.00009 0.00006 -0.00005 -0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00006 -0.00005 0.00006 0.00003 -0.00008 0.00006 0.00002 -0.00008 0.00001 0.00002 -0.00003 0.00134 0.00131 0.00129 -0.00152 -0.00155 -0.00158 -0.00196 -0.00228 0.00098 0.00066 0.00115 0.00133 0.00133 -0.00150 -0.00132 -0.00132 -0.00111 -0.00141 0.00168 0.00138 0.00272 0.00192 0.00275 0.00195 0.00268 0.00188 0.00012 -0.00046 0.00095 0.00037 -0.00017 -0.00008 0.00013 0.00022 0.00018 -0.00004 -0.00014 -0.00036 -0.00018 -0.00035 0.00011 -0.00006 0.00025 0.00026 -0.00005 -0.00004 -0.00065 -0.00048 -0.00006 0.00011 0.00050 0.00035 -0.00005 -0.00020 -0.00001 0.00003 -0.00010 -0.00007 -0.00012 -0.00003 0.00005 0.00014 0.00003 0.00002 0.00024 0.00023 0.00001 -0.00002 0.00000 -0.00003 0.00013 0.00019 -0.00004 0.00003 0.00010 0.00005 0.00025 0.00020 -0.00010 -0.00010 -0.00013 -0.00014 0.00017 0.00008 0.00008 -0.00001 0.00009 0.00009 0.00010 0.00010 -0.00012 -0.00003 -0.00009 0.00000 -0.00008 -0.00015 -0.00014 -0.00022 -0.00004 0.00004 0.00002 0.00009 -0.00011 -0.00009 0.00020 -0.00001 -0.00012 -0.00002 -0.00010 -0.00006 -0.00003 -0.00013 -0.00006 -0.00031 0.00006 -0.00006 0.00003 0.00001 -0.00001 0.00004 -0.00009 0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00007 0.00003 0.00005 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00012 -0.00002 0.00006 0.00001 -0.00007 0.00031 -0.00046 -0.00027 0.00028 -0.00007 0.00021 0.00012 -0.00020 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00009 -0.00012 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00006 -0.00006 0.00004 -0.00004 0.00000 -0.00005 0.00000 0.00003 0.00000 -0.00012 0.00012 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00048 -0.00026 -0.00040 -0.00288 -0.00266 -0.00280 -0.00017 -0.00031 0.00229 0.00215 -0.00016 0.00004 -0.00034 -0.00159 -0.00138 -0.00177 -0.00006 -0.00003 0.00144 0.00147 0.00004 -0.00036 0.00031 -0.00009 0.00051 0.00011 -0.00001 0.00049 0.00039 0.00089 0.00000 0.00014 0.00013 0.00028 0.00008 0.00007 -0.00006 -0.00007 -0.00008 -0.00001 -0.00011 -0.00004 0.00011 0.00024 0.00014 0.00027 0.00053 -0.00019 0.00002 -0.00070 -0.00035 -0.00026 0.00013 0.00022 -0.00009 0.00001 -0.00023 -0.00013 0.00002 -0.00002 -0.00005 -0.00009 -0.00006 -0.00003 -0.00005 -0.00001 -0.00008 0.00004 -0.00021 -0.00009 -0.00019 -0.00016 0.00051 0.00054 -0.00012 -0.00004 -0.00021 -0.00013 -0.00002 -0.00003 -0.00012 -0.00013 0.00000 0.00005 0.00004 0.00009 0.00010 0.00011 0.00007 0.00007 0.00003 -0.00002 -0.00009 -0.00014 0.00021 0.00022 0.00017 0.00018 -0.00005 -0.00006 -0.00013 -0.00014 -0.00016 -0.00013 0.00031 0.00015 -0.00015 -0.00002 -0.00019 -0.00015 0.00002 -0.00023 -0.00010 -0.00032 0.00016 -0.00007 0.00012 -0.00006 0.00009 0.00010 -0.00010 0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00004 -0.00008 0.00005 0.00009 0.00003 0.00008 0.00003 -0.00002 0.00004 0.00000 0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00031 -0.00004 0.00031 -0.00004 -0.00030 0.00041 -0.00068 -0.00014 0.00032 -0.00016 0.00023 -0.00008 -0.00004 0.00008 -0.00004 0.00006 -0.00002 -0.00008 0.00010 -0.00002 0.00019 -0.00014 -0.00006 -0.00003 -0.00004 0.00007 -0.00004 -0.00001 0.00005 0.00000 0.00006 -0.00006 0.00002 -0.00005 0.00002 0.00000 0.00014 -0.00015 0.00007 -0.00028 0.00021 0.00009 -0.00005 -0.00003 0.00009 -0.00008 -0.00001 0.00009 -0.00005 -0.00004 0.00006 -0.00001 -0.00005 0.00001 0.00005 -0.00006 -0.00004 0.00009 -0.00005 0.00007 0.00006 -0.00013 0.00007 0.00003 -0.00011 0.00002 0.00002 -0.00004 0.00087 0.00105 0.00089 -0.00440 -0.00421 -0.00438 -0.00213 -0.00258 0.00327 0.00281 0.00098 0.00138 0.00099 -0.00309 -0.00270 -0.00309 -0.00117 -0.00144 0.00312 0.00285 0.00276 0.00157 0.00305 0.00186 0.00319 0.00200 0.00011 0.00003 0.00134 0.00126 -0.00017 0.00007 0.00026 0.00050 0.00026 0.00003 -0.00019 -0.00043 -0.00026 -0.00036 0.00000 -0.00010 0.00035 0.00050 0.00009 0.00023 -0.00012 -0.00067 -0.00004 -0.00059 0.00015 0.00009 0.00008 0.00002 -0.00010 0.00003 -0.00034 -0.00020 -0.00010 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00020 0.00022 -0.00006 0.00003 -0.00021 -0.00012 -0.00006 0.00004 0.00047 0.00057 -0.00001 0.00001 0.00005 0.00007 -0.00012 -0.00013 -0.00025 -0.00027 0.00017 0.00013 0.00012 0.00008 0.00018 0.00020 0.00016 0.00017 -0.00009 -0.00005 -0.00018 -0.00014 0.00013 0.00006 0.00003 -0.00004 -0.00009 -0.00002 -0.00012 -0.00005 3.71146 3.71864 2.40100 2.79738 2.64731 1.93162 2.73220 2.64316 1.93892 2.96600 2.08817 2.81530 2.69746 2.69755 2.69575 2.69110 2.68730 2.69216 2.65771 2.07242 2.66025 2.07225 2.66821 2.06926 2.66785 2.06550 2.66477 2.06589 2.65870 2.06886 2.66793 2.06714 2.66696 2.06721 2.65963 2.06745 2.66025 2.06740 2.67309 2.06925 2.67682 2.06952 2.07040 2.23589 1.99994 2.04549 2.20411 1.98877 2.09026 1.99242 1.86803 1.87846 1.85658 1.94428 1.92242 2.06068 2.11856 2.10346 2.06826 2.15594 2.05898 2.07365 2.14380 2.06574 2.15581 2.04890 2.07828 2.11762 2.08668 2.07889 2.11350 2.08865 2.08102 2.10712 2.12063 2.05531 2.10553 2.11076 2.06641 2.09857 2.11281 2.07143 2.10412 2.06309 2.11596 2.08598 2.09285 2.10436 2.08359 2.09484 2.10475 2.09371 2.08723 2.10224 2.09071 2.08939 2.10300 2.09868 2.08948 2.09501 2.09388 2.09402 2.09529 2.08907 2.09117 2.10294 2.08690 2.08905 2.10721 2.09282 2.09447 2.09589 2.11512 -2.11869 -0.05260 -0.95832 1.09106 -3.12603 3.11366 -0.03212 -0.09762 3.03979 -1.28427 2.94297 0.84777 1.84656 -0.20938 -2.30458 -3.04739 0.09306 0.10553 -3.03721 -1.79353 1.31525 0.34308 -2.83133 2.45239 -0.72202 3.08890 -0.07392 -0.01878 3.10159 3.13034 -0.00822 -0.00730 3.13733 -3.13149 -0.00750 0.00593 3.12993 3.13138 -0.00217 -0.00911 3.14052 -3.12539 0.04995 0.01506 -3.09279 3.11772 -0.05343 -0.00231 3.10973 -3.11666 0.02106 0.00469 -3.14078 0.00612 -3.13827 -3.13849 0.00030 -0.00243 -3.13924 3.13116 -0.00565 -0.00347 3.13539 -3.12811 0.01075 -0.00947 -3.13725 3.09922 -0.02856 -0.00237 3.13291 -3.11510 0.02018 -0.00238 3.13759 -3.13998 -0.00001 3.13572 -0.00344 -0.00305 3.14097 -3.14090 0.00835 -0.00411 -3.13805 -3.13701 0.00215 0.00733 -3.13669 -3.13638 -0.00246 -0.00871 3.12521 0.00473 -3.13891 -3.13054 0.00901 -0.00235 3.14129 3.14087 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.009572 0.002326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.665566e-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 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 23 24 7 6 8 27 6 9 28 7 26 10 11 13 12 14 15 16 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 25 39 25 40 41 1.9641 1.9679 1.2704 1.4802 1.401 1.0222 1.4459 1.3988 1.026 1.5697 1.1051 1.49 1.4273 1.4275 1.4265 1.4241 1.422 1.4246 1.4065 1.0967 1.4078 1.0966 1.412 1.095 1.4118 1.093 1.4102 1.0932 1.407 1.0948 1.4118 1.0939 1.4113 1.0939 1.4074 1.094 1.4077 1.094 1.4145 1.095 1.4165 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 8 6 6 9 4 4 4 5 5 7 3 3 6 4 4 11 5 5 12 7 7 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 1 1 17 2 2 18 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 27 27 9 28 28 5 7 26 7 26 26 6 10 10 11 13 13 12 14 14 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 25 39 39 25 40 40 17 19 19 18 20 20 22 41 41 128.1051 114.5702 117.2004 126.2681 113.9505 119.7803 114.1334 107.0692 107.6358 106.3556 111.4079 110.1333 118.0725 121.387 120.5149 118.5047 123.5227 117.9723 118.8159 122.8248 118.3593 123.5078 117.4011 119.0802 121.3323 119.56 119.1075 121.0966 119.6713 119.2305 120.7288 121.4997 117.7643 120.637 120.9405 118.3954 120.2393 121.0472 118.6931 120.5536 118.2224 121.2237 119.5128 119.9144 120.5726 119.3759 120.0298 120.5938 119.9553 119.5927 120.4518 119.7854 119.7139 120.496 120.2453 119.7153 120.0384 119.9723 119.9736 120.0541 119.691 119.8118 120.497 119.5665 119.6918 120.7402 119.9086 120.0037 120.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 8 8 8 27 27 27 6 6 27 27 9 9 9 28 28 28 6 6 28 28 4 4 5 5 26 26 3 3 6 6 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 7 7 16 16 7 7 15 15 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 7 26 5 7 26 11 13 11 13 4 7 26 4 7 26 12 14 12 14 3 10 3 10 3 10 15 16 15 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 22 41 22 41 21 41 21 121.138 -121.4521 -3.0643 -54.6554 62.7545 -178.8577 178.5214 -1.6923 -5.7802 174.0061 -73.6394 168.5411 48.5171 105.9776 -11.8419 -131.8659 -174.5355 5.4141 5.8678 -174.1827 -102.9197 75.2683 19.482 -162.33 140.3289 -41.4831 176.9743 -4.2373 -1.1528 177.6356 179.3651 -0.4745 -0.4332 179.7272 -179.4362 -0.431 0.3511 179.3563 179.4299 -0.1039 -0.5219 179.9443 -179.092 2.8332 0.8578 -177.217 178.6393 -3.0226 -0.1298 178.2082 -178.5799 1.2015 0.2642 -179.9544 0.3566 -179.8117 -179.8031 0.0285 -0.1333 -179.862 179.4026 -0.3261 -0.1973 179.6452 -179.2388 0.6038 -0.5387 -179.7525 177.5842 -1.6296 -0.1323 179.5004 -178.5091 1.1236 -0.1354 179.77 -179.9102 -0.0048 179.6704 -0.1898 -0.1602 179.9797 -179.97 0.4713 -0.2429 -179.8016 -179.7481 0.1119 0.4108 -179.7292 -179.6962 -0.1381 -0.4887 179.0695 0.2634 -179.85 -179.3681 0.5184 -0.1294 179.9841 179.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 444.03479999999973 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.799164 0.000000 9.118249 8.812090 0.000000 6.112259 7.436544 3.082384 0.000000 7.848630 6.106096 2.721868 2.488260 0.000000 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6.750781 2.320433 4.194388 0.000000 10.115123 11.028024 2.444866 4.866337 4.881405 4.218457 2.652396 5.879164 6.260581 2.168633 6.712048 7.031594 6.463136 7.146335 3.436197 1.094767 7.887627 8.419295 7.678607 8.516699 3.919237 2.185175 8.311019 9.070559 3.445800 4.668050 4.898429 4.466327 6.637661 6.698781 6.220765 6.943554 4.349872 0.000000 3.038724 9.725692 7.660918 4.599855 6.878159 5.998450 6.805926 3.457741 7.121713 6.898919 2.170058 8.353310 3.922778 6.476207 6.290266 8.005536 1.093867 8.942320 3.440517 7.222053 6.924378 8.512449 2.181864 8.429016 8.025802 6.118220 4.665605 7.572977 2.485469 9.004337 5.017047 5.591845 5.560651 8.623538 0.000000 10.978733 3.038217 6.770315 6.601262 4.603179 5.949903 6.948841 7.352705 3.456778 8.332119 8.227057 2.172524 7.603160 3.924334 8.903203 9.295334 9.186583 1.093903 8.635326 3.442708 10.272472 10.611159 9.368232 2.181667 11.056205 6.183923 6.691377 4.721734 8.334748 2.490745 7.213744 5.016370 8.437694 9.100167 9.946677 0.000000 3.035333 8.380197 7.429621 4.658494 6.149073 5.174776 6.231877 3.454951 6.158288 6.119290 3.912908 7.497950 2.171680 5.147757 5.045067 7.434909 3.440529 7.939151 1.094029 5.767902 5.590148 7.813091 2.176806 7.170749 7.001993 4.480225 5.509330 7.100635 5.009538 8.338162 2.462401 4.083068 3.989973 8.283794 4.347359 9.024794 0.000000 7.178690 3.036146 7.222698 5.190791 4.646904 5.097877 6.636866 5.056949 3.451624 7.598715 5.823873 3.915414 4.710849 2.172798 7.455237 8.950709 6.228236 3.442645 5.202603 1.094001 8.683871 9.993969 5.942860 2.177542 9.878040 4.802309 5.712103 5.528035 6.399753 5.011968 4.468834 2.473995 6.559428 9.261148 7.035832 4.348441 5.352073 0.000000 6.857287 11.504284 5.836684 5.166803 6.512625 5.120146 4.733387 4.925778 7.459539 3.445907 5.635042 8.771862 4.548081 7.399365 2.172191 3.919682 5.981585 9.836458 4.967849 8.633709 1.095005 3.443422 5.671159 9.764817 2.179572 4.653776 5.839870 6.934191 6.232324 9.072348 4.389827 6.575565 2.477895 5.014193 6.775028 10.829434 5.120897 8.826498 0.000000 10.579927 13.075371 4.867261 6.532845 7.040656 6.075505 4.662292 7.166839 8.376913 3.450466 7.876877 9.297886 7.493774 9.034687 3.926259 2.172205 8.782763 10.643685 8.441402 10.415400 3.443356 1.095139 9.035347 11.139975 2.181658 6.216259 6.713004 6.812514 7.928581 9.073288 7.270383 8.622209 5.018966 2.521635 9.460461 11.392799 8.894417 11.014438 4.349054 0.000000 9.174280 13.272621 6.142985 6.643932 7.668874 6.408876 5.422528 6.793475 8.849792 3.934401 7.439362 10.006100 6.747139 9.130219 3.440782 3.437539 7.990610 11.230215 7.349147 10.457181 2.179693 2.182401 7.942629 11.423906 1.095602 6.205380 7.077688 7.774611 7.760353 10.048959 6.561017 8.470552 4.329718 4.354367 8.672164 12.121111 7.601586 10.827547 2.510516 2.514224 0.000000 0.1243025 0.0763884 0.0497703 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= 273 274 275 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16290 NPrTT= 82353 LenC2= 14176 LenP2D= 44030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T EigKep= 6.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 273 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -981.547480340610 -981.676753170791 -0.129272830181 -981.807590261423 -0.130837090631 -980.886479175817 0.921111085605 -981.810978236069 -0.924499060252 -981.915228313144 -0.104250077075 -981.916091281781 -0.000862968637 -981.916298027729 -0.000206745948 -981.916357435410 -0.000059407682 -981.916359745749 -0.000002310339 -981.916359937280 -0.000000191530 -981.916359964304 -0.000000027024 -981.916359966343 -0.000000002039 -981.916359966743 -0.000000000400 -981.916359966712 0.000000000031 -981.916359966767 -0.000000000055 -981.916359967 16 9.602021791403e+02 -6.141339514562e+03 2.264855426830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769113. IVT= 264008 IEndB= 264008 NGot= 939524096 MDV= 120329404 LenX= 120329404 LenY= 120248307 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.48176712e-01 1.44408646e+00 2.58883604e-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 35 35 8 7 7 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 0.016475550 -0.003612511 -0.013649037 0.001251742 -0.020609738 -0.007353335 -0.029502015 -0.001742438 0.075306052 0.001164072 -0.010340542 -0.014512978 0.011797066 0.003155173 -0.005093482 -0.013492437 -0.003016541 0.003719597 0.026138664 -0.008925971 -0.074339215 -0.006174024 0.008292259 0.016576764 -0.006963897 0.014339339 0.010171048 0.000482858 -0.003112101 0.009037067 -0.003674080 0.001571718 0.001085926 0.001104862 0.004122261 -0.001048358 -0.004320831 0.001082503 0.000412371 0.000246138 0.005292141 -0.000280975 0.010891691 -0.005208421 -0.004180728 -0.008665960 -0.000239164 0.006130732 0.009809481 -0.004076414 0.003700947 -0.003599695 -0.009051807 0.006266650 -0.002081289 0.000330846 -0.010250273 0.004386430 -0.002129762 -0.009041842 0.008560951 0.003145476 -0.004914610 -0.009582818 0.003801381 -0.000608338 -0.001637451 0.000384364 0.001742747 -0.000301076 0.002843326 0.000623921 -0.001048734 0.009425507 -0.007413056 0.003266464 0.000833485 0.018375776 -0.001294342 0.002403253 0.000576454 -0.002441702 0.003581629 -0.002346549 -0.000106164 -0.000479481 0.005269506 -0.002605926 0.001911880 0.004572396 -0.000742446 0.002913197 -0.002988677 0.002050142 0.001546871 -0.001791977 0.000963906 -0.000359469 0.000924067 -0.001429696 -0.001446336 0.001727968 0.001159272 -0.000574999 -0.000230895 -0.000311187 -0.001494418 0.000335947 0.000442647 0.000056464 -0.001304515 0.000502922 -0.000793691 -0.000829361 0.003183376 0.001522950 -0.001574891 -0.003549231 0.001685745 -0.000606421 -0.000353235 0.002972035 -0.002196423 0.075306052 0.011774887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.938787625475 -981.938824817304 -0.000037191830 -981.938824239055 0.000000578249 -981.938825198960 -0.000000959905 -981.938825265166 -0.000000066206 -981.938825299326 -0.000000034160 -981.938825300511 -0.000000001185 -981.938825300605 -0.000000000093 -981.938825300631 -0.000000000027 -981.938825301 9 9.592778415377e+02 -6.085451713072e+03 2.237399415152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769113. IVT= 264008 IEndB= 264008 NGot= 939524096 MDV= 120329404 LenX= 120329404 LenY= 120248307 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784304 -14.039674 -14.021497 -10.016596 -10.006082 -9.975017 -9.962454 -9.958985 -9.950208 -9.944654 -9.936748 -9.936706 -9.932536 -9.931932 -9.931526 -9.931192 -9.930331 -9.927447 -9.925698 -9.917654 -9.916785 -9.912297 -9.909833 -0.982169 -0.898887 -0.853967 -0.804962 -0.801121 -0.787731 -0.751896 -0.737752 -0.720764 -0.703565 -0.701035 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0.12303 1.17439 0.81405 0.75382 0.54833 0.89768 0.76493 0.94933 -0.09496 0.21826 0.18725 1.17440 0.81405 0.75459 0.53547 0.85815 0.90546 0.84824 0.16409 -0.05923 0.19034 1.17440 0.81409 0.75436 0.53788 0.82877 0.90191 0.87740 0.18967 -0.00571 0.18898 1.17441 0.81413 0.75476 0.54144 0.82392 0.92481 0.85854 0.17218 0.10014 0.07034 1.17448 0.81407 0.74248 0.66937 0.80962 0.84967 0.87745 0.00564 0.27374 0.03201 1.17449 0.81406 0.74334 0.66661 0.89783 0.75505 0.88150 0.15511 -0.00908 0.16483 1.17445 0.81411 0.76048 0.53729 0.80374 0.92900 0.85665 0.12510 0.13113 0.08911 0.51587 0.23630 0.49576 0.21309 0.48195 0.17832 0.51371 0.25672 0.51425 0.25417 0.51652 0.22854 0.51746 0.22248 0.51734 0.22978 0.51008 0.21154 0.51228 0.23850 0.51288 0.24152 0.51287 0.23809 0.51284 0.24117 0.51467 0.24654 0.51483 0.24722 0.51472 0.24667 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 Br Br O N N 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 0.002053 -0.012527 -0.230176 -0.378768 -0.440757 -0.273443 0.071145 0.511223 0.454739 0.301951 -0.427571 -0.424570 -0.357095 -0.330442 -0.317694 -0.330335 -0.145602 -0.155075 -0.213073 -0.185547 -0.261755 -0.234671 -0.248525 -0.243752 -0.221068 0.247826 0.291154 0.339732 0.229576 0.231578 0.254944 0.260064 0.252881 0.278380 0.249217 0.245608 0.249042 0.245984 0.238798 0.237942 0.238608 0.00000 -4.73798497e-01 2.23255191e+00 2.14359806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2043 5.6746 0.5448 5.8265 -174.2519 -172.8812 -159.9598 -4.8759 5.5761 -5.7471 -5.2210 -3.8502 9.0711 -4.8759 5.5761 -5.7471 -186.3582 451.3063 94.7323 -84.1863 62.5904 93.1570 -43.7361 63.0917 27.0370 24.1471 -6640.2373 -11581.1765 -1798.0798 -292.6429 1302.9959 -699.9034 42.4274 1170.0422 159.7234 -2955.8671 -1408.0568 -2188.1872 52.1755 259.8242 -70.9738 0 -981.9388253 8.731E-9 3.28E-5 -3.8816529,-2.8625237,6.7441766,-3.625133,4.1456913,-4.2728005 C01 [X(C20H16Br2N2O1)] -0.4737985 2.2325519 0.2143598 @ -0.000017259 -0.000000478 0.000015402 -0.000009367 0.000019887 0.000000188 -0.000025158 0.000010460 0.000075174 0.000000221 -0.000034069 0.000005146 -0.000002890 -0.000018653 -0.000086711 0.000000381 -0.000021852 0.000028252 -0.000018988 0.000052838 -0.000118750 -0.000078988 0.000017315 -0.000035250 0.000020757 0.000055894 -0.000007555 0.000045211 -0.000091733 0.000049839 0.000094114 -0.000002911 0.000016145 -0.000053589 -0.000055563 0.000012616 -0.000009463 0.000017831 0.000029424 -0.000007113 -0.000012286 0.000002232 -0.000022655 0.000007466 -0.000023116 0.000003666 0.000081522 -0.000011147 -0.000077995 0.000005139 0.000056207 -0.000000156 0.000073583 0.000013640 0.000011663 -0.000006522 0.000043931 -0.000026586 0.000025933 0.000017224 0.000028163 -0.000033521 -0.000005022 -0.000013243 -0.000022870 0.000021471 0.000049471 -0.000013293 -0.000090255 0.000020347 -0.000072912 -0.000032263 0.000002900 0.000014414 0.000000045 0.000003715 -0.000001149 0.000015177 0.000020478 0.000055729 -0.000015340 0.000023418 -0.000019615 0.000026947 -0.000005301 -0.000017326 0.000006440 -0.000000972 0.000006503 0.000000467 0.000005638 -0.000011174 -0.000009215 0.000004466 0.000004613 0.000004593 0.000025654 0.000015489 -0.000005298 -0.000000149 -0.000024359 0.000009824 0.000009692 -0.000007335 0.000005909 -0.000012090 -0.000003653 0.000005516 -0.000002899 -0.000005030 -0.000009952 0.000004687 -0.000005033 -0.000006042 -0.000002898 0.000003328 -0.000002967 0.000009174 0.000008767 -0.000003288 0.000003940 0.000004625 0.000000364 444.03479999999973 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000266868 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.03479999999973 0 1 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4306.inp" -scrdir="/scratch/" chk=000266868-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266868 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 79 79 16 14 14 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 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000052 0.094231 0.025230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.790858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.8356306182 284 654 284 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 41 41 41 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 0 444.03479999999973 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.101172 0.000000 9.323818 8.764788 0.000000 6.208068 7.520001 3.276947 0.000000 8.220857 6.202706 2.622591 2.455999 0.000000 7.251463 7.181248 2.440190 1.480229 1.445918 0.000000 8.221166 8.549772 1.270390 2.453350 2.415110 1.569664 0.000000 4.808268 7.738277 4.596625 1.400974 3.616731 2.590999 3.614420 0.000000 8.243655 4.804706 3.997798 3.244184 1.398778 2.537747 3.774018 4.077276 0.000000 8.078511 9.752236 2.409465 3.216773 3.799683 2.656857 1.489964 3.980517 5.080509 0.000000 4.249333 8.467891 5.540062 2.430776 4.754405 3.850282 4.692202 1.427348 5.156756 4.975673 0.000000 9.542104 4.251665 4.688379 4.551187 2.432046 3.804661 4.787205 5.452141 1.426467 6.178896 6.437882 0.000000 4.255792 7.615257 5.356003 2.491890 4.151407 3.103103 4.216238 1.427520 4.401392 4.361377 2.446744 5.812545 0.000000 7.225678 4.257082 5.052256 3.367877 2.478760 3.028310 4.529237 3.698961 1.424097 5.619198 4.735951 2.448002 3.706088 0.000000 7.044542 9.911610 3.711319 3.350833 4.442612 3.076620 2.565425 3.598974 5.524405 1.422009 4.584948 6.784384 3.615133 5.715684 0.000000 9.283800 10.959264 2.814332 4.497424 4.877901 3.937600 2.490602 5.311820 6.224779 1.424577 6.169442 7.172051 5.750482 6.918257 2.453713 0.000000 2.932182 9.016262 6.874511 3.729668 5.987341 5.055206 5.940492 2.470475 6.236942 6.045924 1.406455 7.527767 2.828916 5.566823 5.394097 7.236734 0.000000 9.919315 2.933419 6.090389 5.612951 3.729098 5.000052 6.120400 6.302222 2.468001 7.469142 7.210047 1.407787 6.513736 2.830433 7.949140 8.519232 8.149863 0.000000 2.930386 8.222390 6.729448 3.770197 5.522995 4.513480 5.573795 2.468053 5.630724 5.551977 2.818886 7.003332 1.411960 4.723029 4.597228 6.884018 2.447574 7.543540 0.000000 7.716010 2.932365 6.376264 4.705964 3.759354 4.437677 5.921456 4.866141 2.463790 7.013489 5.743651 2.821458 4.728639 1.411775 7.058480 8.307515 6.384254 2.450380 5.490129 0.000000 7.410107 11.215927 4.865068 4.670180 5.840375 4.486361 3.845023 4.721655 6.914887 2.455691 5.519166 8.167242 4.588930 7.051106 1.410162 2.824705 6.112695 9.320877 5.286152 8.359560 0.000000 9.562973 12.148121 4.221226 5.549707 6.176129 5.113939 3.795491 6.127293 7.483832 2.459014 6.891566 8.489438 6.405917 8.053989 2.831121 1.406965 7.786431 9.808628 7.360329 9.434825 2.450595 0.000000 1.964109 8.898868 7.380584 4.244118 6.302901 5.315985 6.303638 2.844161 6.433412 6.285176 2.434632 7.771468 2.441109 5.556072 5.392018 7.545940 1.411757 8.295322 1.407425 6.267367 6.001857 7.991926 0.000000 9.083190 1.967888 6.805879 5.667455 4.234915 5.244466 6.588650 6.048644 2.836818 7.819354 6.903059 2.433650 6.049451 2.439132 8.057394 9.011105 7.639071 1.411255 6.879380 1.407745 9.395541 10.221986 7.624475 0.000000 8.706842 12.267806 5.072549 5.623530 6.583941 5.338107 4.327084 5.882842 7.784216 2.838801 6.612186 8.931344 5.919849 8.114260 2.449249 2.444862 7.290123 10.170181 6.667629 9.460617 1.414502 1.416508 7.308937 10.396811 0.000000 6.892054 7.089322 3.258064 2.098428 2.116194 1.105065 2.208872 2.680649 2.821019 2.838007 4.090953 4.146671 2.637441 2.940629 2.834262 4.198719 5.084347 5.186371 4.009285 4.281433 4.174513 5.196439 5.044396 5.229835 5.188837 0.000000 6.706423 7.814819 3.206091 1.022179 2.723666 2.119955 2.726997 2.077683 3.555488 3.611594 2.574907 4.682280 3.384130 3.882748 3.992350 4.700457 3.977001 5.780460 4.544049 5.156923 5.261262 5.816474 4.772946 5.971341 6.055252 2.991449 0.000000 9.108788 6.748395 2.071611 3.080683 1.026020 2.085156 2.386153 4.388095 2.105928 3.860478 5.428778 2.622902 5.053206 3.395557 4.786033 4.688545 6.738685 4.025846 6.442739 4.567726 6.139174 6.062072 7.166036 4.808487 6.682298 2.891218 3.091858 0.000000 5.095466 8.816021 5.425307 2.651511 4.892986 4.129600 4.784872 2.187346 5.386556 5.175337 1.096674 6.551926 3.444348 5.183212 5.034057 6.231657 2.163661 7.383235 3.915511 6.204012 5.982879 7.020347 3.424490 7.224796 6.913904 4.623735 2.351117 5.405054 0.000000 10.379560 5.099207 4.370114 4.954354 2.657544 4.100339 4.751445 6.039429 2.187689 6.188537 7.011150 1.096585 6.527787 3.444758 6.997006 7.001215 8.202679 2.166119 7.796831 3.918002 8.360077 8.361335 8.545333 3.424593 8.967670 4.594544 4.950499 2.405516 7.006162 0.000000 5.081878 7.295286 5.124895 2.783256 3.822603 2.830337 3.957007 2.206880 4.039649 4.108379 3.455272 5.429921 1.095006 3.381311 3.375279 5.508757 3.923208 6.133728 2.152470 4.420391 4.389101 6.179988 3.417357 5.703219 5.715085 2.026276 3.788251 4.745351 4.373456 6.141317 0.000000 6.197847 5.089027 5.066259 2.811839 2.755089 2.743713 4.307905 2.812671 2.196200 5.185959 3.896902 3.449678 2.641151 1.093003 5.052562 6.564728 4.626528 3.922549 3.632475 2.157635 6.332146 7.591033 4.511665 3.418478 7.494051 2.470519 3.507502 3.769922 4.508680 4.364976 2.392894 0.000000 6.123493 9.161977 4.084963 2.831144 4.141989 2.730602 2.825526 2.780343 5.025169 2.195609 3.871801 6.375219 2.559069 4.976843 1.093203 3.454132 4.586708 7.427123 3.547013 6.266816 2.159616 3.923863 4.445450 7.370429 3.430008 2.267586 3.656133 4.703087 4.503434 6.750781 2.320433 4.194389 0.000000 10.115123 11.028025 2.444866 4.866337 4.881405 4.218457 2.652396 5.879164 6.260581 2.168633 6.712049 7.031594 6.463136 7.146334 3.436196 1.094767 7.887627 8.419295 7.678607 8.516700 3.919236 2.185174 8.311018 9.070560 3.445800 4.668051 4.898429 4.466328 6.637661 6.698781 6.220765 6.943554 4.349871 0.000000 3.038724 9.725692 7.660919 4.599856 6.878159 5.998450 6.805927 3.457741 7.121713 6.898919 2.170058 8.353311 3.922778 6.476207 6.290266 8.005537 1.093867 8.942320 3.440517 7.222053 6.924378 8.512450 2.181863 8.429017 8.025803 6.118220 4.665606 7.572977 2.485470 9.004337 5.017047 5.591846 5.560651 8.623538 0.000000 10.978733 3.038217 6.770315 6.601262 4.603179 5.949904 6.948841 7.352705 3.456778 8.332120 8.227058 2.172524 7.603160 3.924334 8.903203 9.295335 9.186582 1.093904 8.635326 3.442708 10.272472 10.611159 9.368233 2.181666 11.056205 6.183923 6.691377 4.721734 8.334748 2.490745 7.213744 5.016369 8.437694 9.100168 9.946677 0.000000 3.035332 8.380197 7.429621 4.658494 6.149073 5.174776 6.231877 3.454951 6.158288 6.119290 3.912908 7.497950 2.171680 5.147757 5.045067 7.434909 3.440529 7.939150 1.094028 5.767901 5.590149 7.813091 2.176806 7.170749 7.001993 4.480225 5.509330 7.100634 5.009537 8.338162 2.462401 4.083068 3.989974 8.283794 4.347358 9.024794 0.000000 7.178689 3.036146 7.222698 5.190791 4.646905 5.097877 6.636866 5.056949 3.451624 7.598715 5.823874 3.915415 4.710849 2.172799 7.455237 8.950710 6.228236 3.442645 5.202603 1.094001 8.683871 9.993969 5.942860 2.177542 9.878040 4.802309 5.712103 5.528035 6.399753 5.011969 4.468835 2.473994 6.559428 9.261148 7.035832 4.348441 5.352072 0.000000 6.857287 11.504284 5.836683 5.166802 6.512625 5.120146 4.733387 4.925779 7.459539 3.445907 5.635042 8.771862 4.548081 7.399366 2.172192 3.919681 5.981585 9.836458 4.967849 8.633709 1.095005 3.443422 5.671159 9.764818 2.179572 4.653776 5.839870 6.934191 6.232324 9.072348 4.389827 6.575565 2.477895 5.014193 6.775028 10.829434 5.120897 8.826498 0.000000 10.579926 13.075371 4.867260 6.532845 7.040656 6.075505 4.662291 7.166839 8.376913 3.450466 7.876878 9.297885 7.493774 9.034687 3.926259 2.172205 8.782763 10.643684 8.441402 10.415400 3.443355 1.095139 9.035347 11.139975 2.181658 6.216259 6.713004 6.812514 7.928581 9.073287 7.270383 8.622208 5.018965 2.521635 9.460462 11.392799 8.894417 11.014437 4.349053 0.000000 9.174280 13.272622 6.142985 6.643932 7.668875 6.408876 5.422529 6.793476 8.849792 3.934401 7.439363 10.006100 6.747140 9.130219 3.440782 3.437539 7.990610 11.230215 7.349147 10.457181 2.179693 2.182402 7.942630 11.423906 1.095602 6.205381 7.077689 7.774612 7.760354 10.048958 6.561017 8.470553 4.329719 4.354367 8.672165 12.121111 7.601586 10.827548 2.510517 2.514224 0.000000 C20H16Br2N2O 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 0 444.03479999999973 AuxInfo=1/0/N:25,21,22,15,16,17,19,18,20,11,13,12,14,10,23,24,8,9,7,6,1,2,4,5,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:41BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s4;s5;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s21s22;s6;s4;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1243025 0.0763884 0.0497703 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= 16290 NPrTT= 82353 LenC2= 14176 LenP2D= 44030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T EigKep= 6.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -981.588150078849 -981.706846268570 -0.118696189721 -981.797036909948 -0.090190641378 -981.063046760881 0.733990149067 -981.866912561425 -0.803865800543 -981.933791813911 -0.066879252486 -981.938401623948 -0.004609810037 -981.938766935637 -0.000365311689 -981.938861020877 -0.000094085240 -981.938872090882 -0.000011070006 -981.938872684520 -0.000000593638 -981.938872761012 -0.000000076492 -981.938872768363 -0.000000007351 -981.938872770135 -0.000000001772 -981.938872770328 -0.000000000192 -981.938872770345 -0.000000000017 -981.938872770 16 9.592777412420e+02 -6.085451410635e+03 2.237399166004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769577. IVT= 264472 IEndB= 264472 NGot= 939524096 MDV= 120328940 LenX= 120328940 LenY= 120247843 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523398 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517589. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 9.67D+02 1.57D+01. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.83D+02 2.58D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.34D+00 2.29D-01. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.46D-03 5.79D-03. 103 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.28D-07 7.46D-05. 19 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.25D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 6.43D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.623 12.596 356.279 18.989 -28.236 166.062 553.987 -13.527 676.488 52.116 -111.273 341.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5429.200S Sat Mar 3 11:11:01 2018 -18.78431 -14.03967 -14.02151 -10.01660 -10.00608 -9.97502 -9.96246 -9.95899 -9.95021 -9.94465 -9.93674 -9.93670 -9.93253 -9.93193 -9.93152 -9.93119 -9.93034 -9.92744 -9.92570 -9.91766 -9.91679 -9.91231 -9.90984 -0.98217 -0.89889 -0.85397 -0.80496 -0.80112 -0.78773 -0.75190 -0.73775 -0.72076 -0.70356 -0.70103 -0.69427 -0.68616 -0.66149 -0.63664 -0.59820 -0.57970 -0.57335 -0.56606 -0.55829 -0.54479 -0.52583 -0.51437 -0.49986 -0.48224 -0.47609 -0.45473 -0.44089 -0.43436 -0.42806 -0.42540 -0.41903 -0.41005 -0.40686 -0.40274 -0.40019 -0.39688 -0.39289 -0.38437 -0.38126 -0.36850 -0.36514 -0.35068 -0.34124 -0.33821 -0.33642 -0.32938 -0.32592 -0.32460 -0.31659 -0.30941 -0.29641 -0.26056 -0.25678 -0.25493 -0.25266 -0.24881 -0.24653 -0.24266 -0.23807 -0.23417 -0.19139 -0.17881 -0.12199 -0.06310 -0.06127 -0.04881 -0.04582 -0.04258 -0.03854 -0.03398 -0.02372 0.03774 0.04598 0.04908 0.05012 0.05409 0.05719 0.06167 0.06660 0.07257 0.07734 0.08249 0.08642 0.09106 0.09823 0.10475 0.11027 0.11638 0.12876 0.13053 0.13885 0.14325 0.14513 0.15437 0.15621 0.16114 0.16485 0.16677 0.16998 0.17579 0.18913 0.19148 0.20223 0.20701 0.21851 0.22252 0.22381 0.24055 0.24532 0.25322 0.25867 0.26529 0.26809 0.27456 0.28312 0.28744 0.29160 0.29268 0.29598 0.30568 0.31187 0.31650 0.32156 0.32835 0.33245 0.33779 0.33960 0.34065 0.34497 0.34825 0.35056 0.35450 0.35883 0.35973 0.36246 0.36683 0.37276 0.37485 0.37753 0.38538 0.38701 0.38837 0.39259 0.39769 0.39961 0.40122 0.40357 0.40874 0.41360 0.41998 0.42361 0.42670 0.43167 0.43342 0.43572 0.44095 0.45325 0.45616 0.46048 0.46700 0.47151 0.48707 0.49059 0.50081 0.51491 0.52763 0.53492 0.53775 0.55675 0.56158 0.57034 0.57824 0.59652 0.60366 0.60892 0.61462 0.61956 0.62300 0.62889 0.64203 0.64568 0.66454 0.66796 0.67184 0.69808 0.71194 0.72986 0.73391 0.74157 0.75191 0.77086 0.78457 0.81683 0.83403 0.83746 0.87088 0.88394 0.89396 0.90508 0.91589 0.92227 0.93443 0.93888 0.94459 0.94838 0.96568 0.98179 0.98327 0.99266 1.01173 1.01787 1.02708 1.05448 1.08119 1.08635 1.11487 1.12860 1.15598 1.16874 1.17803 1.19568 1.22980 1.25793 1.27566 1.29169 1.30909 1.35007 1.37839 1.40183 1.46199 1.47240 1.50562 1.55176 1.58867 1.66462 7.46762 7.49535 22.27550 22.27802 22.31373 22.47945 22.50861 22.52407 22.53404 22.55049 22.56784 22.57735 22.60400 22.61640 22.62723 22.65976 22.66515 22.68106 22.69479 22.75644 22.75939 22.77623 31.53856 31.56180 41.51995 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 Br Br O N N 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 0.002045 -0.012535 -0.230162 -0.378773 -0.440620 -0.273689 0.071165 0.511327 0.454675 0.301904 -0.427514 -0.424568 -0.357148 -0.330438 -0.317697 -0.330269 -0.145602 -0.155130 -0.213074 -0.185543 -0.261714 -0.234681 -0.248530 -0.243681 -0.221100 0.247858 0.291151 0.339744 0.229534 0.231609 0.254967 0.260017 0.252855 0.278398 0.249224 0.245632 0.249028 0.245971 0.238786 0.237956 0.238621 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 Br O N N C C C C C C C C C C C C C C C C C C C C 0.002045 -0.012535 -0.230162 -0.087622 -0.100876 -0.025831 0.071165 0.511327 0.454675 0.301904 -0.197980 -0.192959 -0.102181 -0.070421 -0.064842 -0.051871 0.103622 0.090502 0.035954 0.060428 -0.022928 0.003275 -0.248530 -0.243681 0.017521 0.00000 -1.91666099e+00 -1.25705971e+00 -1.74230684e-02 3.47622507e+02 1.25963838e+01 3.56279397e+02 1.89887514e+01 -2.82359937e+01 1.66062415e+02 -2.9444 -0.0004 -0.0002 0.0003 2.4461 2.7689 10.6990 16.4774 29.9318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5777 16.4474 29.9156 36.3155 47.3663 49.7133 66.6319 96.3280 103.9260 112.5657 143.8422 147.8030 162.9070 182.8386 220.2664 247.0328 264.9342 299.6394 302.7201 315.4548 336.5935 364.8500 398.1414 408.9717 411.7195 419.1214 454.9953 465.8376 494.3806 506.2408 508.3732 568.6757 598.7923 612.0648 613.5767 623.3065 626.9040 655.9203 667.4753 686.2273 695.2209 697.2744 700.5265 774.2812 793.5855 794.6401 807.5635 812.7331 818.8229 836.0248 853.8511 890.1115 929.3103 935.1947 943.9417 948.2854 950.3774 973.3962 979.5755 983.2396 989.2556 993.1752 1012.1554 1025.6185 1033.4502 1063.3012 1066.9194 1091.0600 1108.5815 1120.8727 1141.0783 1176.1964 1189.7654 1190.5160 1194.3545 1217.2980 1262.4619 1279.9295 1294.4074 1297.7141 1310.7921 1323.7637 1336.7363 1364.4659 1368.0458 1389.6135 1406.4162 1408.9351 1436.1882 1465.8871 1471.9070 1481.7476 1484.3554 1502.4424 1555.4147 1577.2361 1581.1983 1596.4496 1604.7996 1609.3057 1616.7701 3023.0811 3127.0392 3127.7165 3133.5530 3134.3073 3145.5147 3155.1587 3157.1281 3165.4682 3166.6701 3167.3654 3169.7275 3174.9690 3175.1417 3474.1443 3534.8376 12.3985 7.6266 4.4279 5.6056 6.8981 4.8046 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