Gaussian 09 GINC-KIMIK2035 CBGUSER 000037749 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.0986999999998 0 1 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38BrO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31241.inp" -scrdir="/scratch/" chk=000037749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037749 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38 1.8976 1.2291 1.4681 1.4736 1.4624 1.3983 1.4078 1.0171 1.5065 1.5322 1.0975 1.0964 1.4055 1.4009 1.097 1.0986 1.5116 1.0984 1.0973 1.4015 1.3945 1.3948 1.0869 1.0956 1.0956 1.096 1.3931 1.0851 1.0862 1.4729 1.3869 1.388 1.3947 1.3949 1.0868 1.3949 1.0871 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 110.2101 110.7941 110.3827 128.3694 115.5475 115.3139 112.8496 108.3842 110.5351 109.3797 107.3566 108.238 120.229 120.0522 119.6568 109.8611 110.6076 110.7952 108.0816 110.2598 107.1656 113.3153 110.7526 108.4042 107.7832 108.4334 108.0034 120.5141 119.5106 119.9043 121.3041 118.3469 120.3479 120.3885 120.3148 119.2966 110.4974 110.542 112.2578 106.6416 108.3174 108.3872 120.0349 122.5717 117.3419 120.0404 119.9205 120.0368 123.9862 120.9796 115.0083 121.6699 117.2591 121.071 122.221 118.3037 119.4753 119.4514 121.4934 119.0537 120.0112 121.0766 118.9122 120.0047 120.0113 119.9839 119.9863 120.0213 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -65.9444 174.8208 56.1298 171.59 52.3551 -66.3359 51.4749 -69.7874 171.8914 174.1823 52.92 -65.4011 -60.8051 -178.6179 60.2283 176.8298 59.017 -62.1369 -150.3873 29.9967 19.0013 -160.6148 0.0021 -178.1569 -169.4072 12.4338 -17.7929 165.0775 103.5055 -73.6241 -138.0266 44.8438 48.1132 168.884 -74.2789 -72.6188 48.152 164.9891 170.1533 -69.0759 47.7613 4.149 -178.9182 -178.7101 -1.7773 -1.2206 178.3879 -178.3666 1.2418 -20.5863 162.493 102.3316 -74.5891 -140.9863 42.093 1.3249 -178.7909 178.2767 -1.8391 179.3876 2.0698 -0.2322 -177.55 -0.3181 179.126 179.7965 -0.7593 -0.2344 -179.6779 177.2211 -2.2224 59.9968 -120.0032 -121.7837 58.2164 0.0465 179.9964 -179.9535 -0.0036 179.9946 0.432 -0.0053 -179.5679 179.9626 -0.0395 0.0107 -179.9914 0.0072 -179.8998 179.5806 -0.3265 -0.0088 179.9686 179.9932 -0.0293 -0.0002 -179.9777 179.9069 -0.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 12720 NPrTT= 64380 LenC2= 11050 LenP2D= 35209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.48D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00476 0.00805 0.00890 0.01123 0.01274 0.01324 0.01605 0.01634 0.01719 0.01891 0.02000 0.02054 0.02064 0.02126 0.02154 0.02156 0.02157 0.02158 0.02160 0.02174 0.02185 0.02200 0.02207 0.02258 0.02393 0.03331 0.04465 0.04667 0.04696 0.05565 0.06086 0.06695 0.07087 0.07513 0.08357 0.08959 0.09213 0.09996 0.10088 0.12045 0.14963 0.15520 0.15908 0.15994 0.15998 0.15999 0.16001 0.16001 0.16002 0.16009 0.16033 0.16144 0.17555 0.18396 0.19967 0.22002 0.22087 0.22608 0.22957 0.23311 0.23799 0.24318 0.24752 0.24861 0.25185 0.25607 0.26115 0.28373 0.30529 0.30819 0.33078 0.33767 0.33919 0.33946 0.34005 0.34038 0.34085 0.34128 0.34172 0.34173 0.34583 0.34976 0.35152 0.35184 0.35236 0.35257 0.35275 0.35382 0.35614 0.36349 0.39411 0.41356 0.42039 0.42472 0.43196 0.44095 0.44763 0.44890 0.45917 0.46147 0.46516 0.46570 0.46798 0.47517 0.50879 0.57253 0.90452 RFO step: Lambda=-9.61098433D-08. 1 2 3 0.00158153 0.00000153 0.00000000 0.00000109 0.00000032 0.00000032 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 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 3.70279 2.38959 2.79105 2.79215 2.78535 2.69709 2.63814 1.93165 2.88308 2.91180 2.09721 2.09930 2.67536 2.70651 2.08862 2.11995 2.87956 2.12611 2.09148 2.67696 2.67876 2.66161 2.07256 2.08690 2.08813 2.11690 2.66514 2.06135 2.06983 2.86684 2.67802 2.68764 2.66597 2.66624 2.07162 2.67125 2.06695 2.66935 2.06888 2.06931 1.93389 1.97627 1.95127 2.25198 2.02463 2.00613 1.95749 1.91803 1.93606 1.89162 1.87993 1.87826 2.09562 2.11321 2.07431 1.91835 1.89709 1.94897 1.91368 1.91154 1.87347 1.97319 1.93685 1.89249 1.89285 1.90630 1.85854 2.11536 2.09640 2.07136 2.04885 2.12463 2.10959 2.10102 2.08494 2.09721 1.91623 1.91331 1.97748 1.88431 1.88761 1.88236 2.07936 2.08561 2.11822 2.10510 2.09682 2.08122 2.18063 2.13561 1.96627 2.15391 2.06868 2.05836 2.11210 2.05258 2.11795 2.11746 2.07367 2.09145 2.08945 2.09163 2.10210 2.08809 2.09411 2.10094 2.09503 2.08466 2.10349 -1.16730 3.02139 0.95785 2.90732 0.81282 -1.25072 0.86154 -1.26969 2.97804 3.08389 0.95267 -1.08278 -1.00946 -3.07669 1.10292 3.07439 1.00716 -1.09642 -3.06769 0.08963 0.03973 -3.08613 0.04167 -3.06115 -3.06606 0.11431 -0.27711 2.87517 1.82824 -1.30266 -2.38010 0.77219 0.84793 2.93233 -1.29938 -1.27264 0.81176 2.86323 2.98314 -1.21565 0.83582 -0.00703 3.12261 3.12411 -0.02944 0.04243 -3.11475 -3.08860 0.03741 -0.27684 2.87653 1.87884 -1.25097 -2.38553 0.76785 0.00385 -3.14094 3.13379 -0.01100 3.10606 -0.03889 -0.01926 3.11897 0.01486 -3.13722 -3.12352 0.00758 -0.00706 -3.13826 3.13796 0.00676 0.96288 -2.10532 -2.21634 0.99865 0.10975 -3.06855 -3.10483 0.00006 3.06692 -0.03713 -0.00533 -3.10938 3.11219 -0.02589 0.00609 -3.13199 0.00439 -3.12757 3.10807 -0.02390 -0.00705 3.13345 3.13101 -0.01168 0.00189 -3.13859 3.13382 -0.00667 0.00002 -0.00003 0.00005 0.00004 0.00006 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00017 0.00027 0.00024 0.00001 0.00008 0.00000 -0.00001 -0.00006 0.00008 0.00002 0.00001 0.00003 0.00002 0.00009 -0.00006 0.00009 -0.00004 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00006 -0.00002 0.00001 0.00002 0.00022 0.00006 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00033 -0.00038 -0.00024 0.00005 0.00003 -0.00008 0.00020 -0.00018 0.00007 0.00008 -0.00002 -0.00017 0.00002 -0.00002 0.00000 0.00007 -0.00009 -0.00016 0.00002 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0.00000 0.00002 0.00001 -0.00017 0.00015 0.00013 -0.00008 -0.00005 -0.00007 -0.00002 0.00010 -0.00003 0.00008 -0.00004 -0.00005 0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00026 -0.00034 -0.00028 0.00026 0.00018 0.00025 0.00122 0.00129 0.00128 0.00062 0.00069 0.00068 -0.00068 -0.00066 -0.00072 0.00003 0.00004 -0.00001 -0.00160 -0.00122 -0.00078 -0.00041 0.00065 0.00071 -0.00016 -0.00009 0.00066 0.00123 0.00071 0.00129 0.00068 0.00126 -0.00062 -0.00050 -0.00048 -0.00069 -0.00057 -0.00055 -0.00063 -0.00051 -0.00049 0.00031 0.00023 -0.00025 -0.00034 0.00008 -0.00030 0.00064 0.00027 -0.00133 -0.00124 -0.00148 -0.00139 -0.00132 -0.00124 0.00022 0.00001 0.00013 -0.00008 -0.00047 -0.00037 -0.00008 0.00002 -0.00002 -0.00003 0.00019 0.00018 -0.00005 -0.00004 -0.00015 -0.00014 0.00031 0.00028 0.00024 0.00022 0.00000 0.00019 0.00002 0.00021 -0.00003 -0.00020 -0.00006 -0.00023 0.00000 -0.00002 -0.00018 -0.00020 -0.00012 -0.00018 0.00005 -0.00002 0.00000 0.00005 0.00001 0.00007 0.00015 0.00010 0.00022 0.00016 0.00014 -0.00009 0.00031 0.00034 0.00038 0.00004 -0.00001 -0.00004 -0.00001 -0.00011 0.00007 0.00004 0.00000 0.00009 -0.00001 0.00004 -0.00013 0.00007 -0.00008 0.00000 0.00004 -0.00003 -0.00002 -0.00004 -0.00006 0.00001 -0.00005 0.00001 0.00002 0.00021 -0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00070 -0.00059 -0.00028 0.00009 0.00001 -0.00008 0.00031 -0.00016 0.00004 0.00005 -0.00008 -0.00018 0.00007 0.00000 -0.00007 0.00013 -0.00002 -0.00032 0.00003 0.00012 0.00006 -0.00026 -0.00028 0.00005 0.00012 0.00031 0.00008 -0.00017 0.00003 0.00013 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00014 -0.00010 -0.00015 0.00021 0.00010 0.00011 -0.00004 -0.00024 0.00028 0.00004 0.00000 -0.00004 0.00012 0.00007 -0.00017 0.00006 0.00000 -0.00007 -0.00022 0.00011 0.00012 0.00000 -0.00013 0.00014 -0.00009 -0.00003 0.00012 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00005 -0.00033 -0.00043 -0.00030 0.00108 0.00098 0.00111 0.00232 0.00256 0.00259 0.00077 0.00100 0.00103 -0.00157 -0.00167 -0.00164 0.00008 -0.00002 0.00001 -0.00177 -0.00146 -0.00103 -0.00072 0.00039 0.00010 -0.00035 -0.00063 0.00112 0.00175 0.00128 0.00191 0.00097 0.00161 -0.00123 -0.00116 -0.00100 -0.00126 -0.00119 -0.00103 -0.00104 -0.00096 -0.00080 0.00088 0.00072 0.00026 0.00010 -0.00020 -0.00050 0.00043 0.00012 -0.00275 -0.00260 -0.00320 -0.00305 -0.00287 -0.00272 -0.00022 -0.00036 -0.00037 -0.00051 -0.00055 -0.00065 -0.00023 -0.00033 0.00011 -0.00004 0.00025 0.00010 0.00011 0.00027 0.00021 0.00036 0.00050 0.00063 0.00078 0.00091 -0.00006 0.00013 -0.00018 0.00000 -0.00003 -0.00013 0.00008 -0.00002 0.00012 0.00009 -0.00005 -0.00008 -0.00012 -0.00009 -0.00002 0.00000 0.00001 0.00006 0.00004 0.00009 0.00007 0.00002 0.00005 0.00000 3.70293 2.38950 2.79136 2.79249 2.78572 2.69713 2.63813 1.93161 2.88306 2.91169 2.09728 2.09933 2.67536 2.70660 2.08862 2.11998 2.87944 2.12618 2.09140 2.67695 2.67880 2.66158 2.07255 2.08686 2.08807 2.11691 2.66509 2.06136 2.06985 2.86705 2.67801 2.68764 2.66592 2.66621 2.07164 2.67126 2.06694 2.66933 2.06887 2.06932 1.93320 1.97568 1.95098 2.25207 2.02464 2.00605 1.95780 1.91786 1.93610 1.89167 1.87986 1.87807 2.09568 2.11321 2.07424 1.91848 1.89708 1.94865 1.91371 1.91167 1.87353 1.97294 1.93657 1.89255 1.89297 1.90662 1.85862 2.11519 2.09644 2.07150 2.04879 2.12466 2.10963 2.10102 2.08494 2.09722 1.91609 1.91320 1.97733 1.88452 1.88771 1.88248 2.07932 2.08536 2.11850 2.10514 2.09682 2.08118 2.18074 2.13568 1.96610 2.15398 2.06868 2.05828 2.11188 2.05269 2.11807 2.11746 2.07354 2.09158 2.08936 2.09161 2.10221 2.08811 2.09408 2.10095 2.09505 2.08458 2.10355 -1.16763 3.02096 0.95755 2.90840 0.81380 -1.24960 0.86386 -1.26713 2.98063 3.08466 0.95367 -1.08175 -1.01102 -3.07836 1.10128 3.07447 1.00713 -1.09641 -3.06946 0.08817 0.03871 -3.08685 0.04206 -3.06105 -3.06640 0.11367 -0.27600 2.87692 1.82952 -1.30075 -2.37912 0.77380 0.84670 2.93117 -1.30038 -1.27390 0.81057 2.86220 2.98210 -1.21661 0.83502 -0.00615 3.12334 3.12437 -0.02933 0.04223 -3.11525 -3.08817 0.03753 -0.27959 2.87394 1.87564 -1.25401 -2.38840 0.76514 0.00363 -3.14129 3.13341 -0.01151 3.10551 -0.03954 -0.01950 3.11864 0.01497 -3.13726 -3.12327 0.00768 -0.00694 -3.13799 3.13817 0.00712 0.96338 -2.10469 -2.21556 0.99955 0.10969 -3.06842 -3.10501 0.00006 3.06689 -0.03726 -0.00525 -3.10940 3.11231 -0.02580 0.00604 -3.13207 0.00428 -3.12767 3.10805 -0.02390 -0.00704 3.13351 3.13105 -0.01159 0.00197 -3.13857 3.13387 -0.00667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.007101 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.482591e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 15 7 8 12 10 15 34 6 7 22 23 9 10 24 25 9 26 27 11 13 14 28 29 30 31 14 32 33 16 17 18 19 20 35 21 36 21 37 38 1.9594 1.2645 1.477 1.4775 1.4739 1.4272 1.396 1.0222 1.5257 1.5409 1.1098 1.1109 1.4157 1.4322 1.1053 1.1218 1.5238 1.1251 1.1068 1.4166 1.4175 1.4085 1.0968 1.1043 1.105 1.1202 1.4103 1.0908 1.0953 1.5171 1.4171 1.4222 1.4108 1.4109 1.0963 1.4136 1.0938 1.4126 1.0948 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 10 15 6 6 6 7 7 22 5 5 9 3 3 3 5 5 24 3 3 3 9 9 26 6 6 8 4 4 6 9 9 14 3 3 3 29 29 30 10 10 14 11 11 13 2 2 4 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 12 12 15 34 34 7 22 23 22 23 23 9 10 10 5 24 25 24 25 25 9 26 27 26 27 27 8 11 11 6 13 13 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 4 16 16 17 18 18 16 19 19 20 35 35 21 36 36 21 37 37 20 38 38 110.804 113.2321 111.7994 129.0289 116.0027 114.9426 112.156 109.8949 110.9283 108.3817 107.7123 107.6161 120.07 121.0779 118.8493 109.9135 108.6954 111.6678 109.6458 109.5233 107.3417 113.0556 110.9734 108.4319 108.4522 109.2231 106.4866 121.2011 120.1151 118.6803 117.3907 121.7322 120.8708 120.3798 119.4585 120.1615 109.7918 109.6245 113.3014 107.963 108.152 107.8516 119.1384 119.4964 121.3649 120.6133 120.1387 119.2453 124.9408 122.3615 112.6591 123.4101 118.5266 117.9351 121.0146 117.6039 121.3496 121.3213 118.8128 119.8311 119.7167 119.8418 120.4412 119.639 119.9837 120.375 120.0365 119.4421 120.5214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 34 34 10 10 34 34 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 10 10 5 5 9 9 3 3 26 26 27 27 6 6 8 8 4 4 6 6 9 9 28 28 10 10 32 32 2 2 4 4 15 15 18 18 15 15 17 17 1 1 16 16 16 16 35 35 17 17 36 36 18 18 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 24 25 5 24 25 9 26 27 9 26 27 29 30 31 29 30 31 6 13 6 13 2 16 2 16 9 10 9 10 9 10 3 24 25 3 24 25 3 24 25 8 11 8 11 4 13 4 13 6 11 6 11 6 11 14 28 14 28 14 32 14 32 13 33 13 33 11 33 11 33 17 18 17 18 1 19 1 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -66.8813 173.1127 54.8809 166.5769 46.5709 -71.6609 49.3624 -72.7478 170.6293 176.6941 54.5839 -62.039 -57.8376 -176.2811 63.1927 176.1494 57.7059 -62.8202 -175.766 5.1352 2.2766 -176.8223 2.3877 -175.3909 -175.6721 6.5493 -15.8774 164.7352 104.7504 -74.637 -136.3695 44.2431 48.583 168.0101 -74.4493 -72.9167 46.5104 164.0511 170.9215 -69.6515 47.8892 -0.4026 178.9125 178.9984 -1.6865 2.4308 -178.4621 -176.9639 2.1432 -15.862 164.8133 107.6496 -71.6752 -136.6806 43.9946 0.2205 -179.9624 179.5528 -0.6301 177.9641 -2.2282 -1.1037 178.7039 0.8512 -179.7496 -178.9646 0.4346 -0.4044 -179.8089 179.7917 0.3872 55.169 -120.6259 -126.9868 57.2183 6.288 -175.8149 -177.8939 0.0032 175.7217 -2.1273 -0.3055 -178.1545 178.3153 -1.4834 0.349 -179.4497 0.2517 -179.1968 178.0792 -1.3692 -0.4041 179.5333 179.3934 -0.6692 0.1085 -179.8282 179.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.680979 7.600502 6.552287 8.309174 7.361479 8.202042 2.408788 2.549846 0.000000 7.837655 6.842465 2.159502 4.709413 2.188171 2.918769 1.121828 2.678561 3.096710 4.159434 4.377257 2.854197 5.187477 5.262381 6.020124 6.673521 7.499284 6.915144 8.420871 7.906527 8.606837 3.082534 2.411753 1.794223 0.000000 9.126433 7.355256 2.153833 5.582184 3.577783 3.196647 2.816510 1.125091 2.161725 4.428645 2.898595 2.683934 4.834878 4.201134 6.879866 7.939948 8.939787 8.251614 10.064482 9.458044 10.299621 4.346413 4.292465 3.754929 2.602781 0.000000 9.747302 7.488368 2.107637 5.742301 3.878578 3.357501 3.376612 1.106762 2.158105 4.534710 2.713452 2.695872 4.830538 4.078240 7.037811 8.110461 9.295185 8.199386 10.390046 9.418958 10.445712 4.247819 4.875958 4.200584 3.729245 1.788158 0.000000 8.898993 6.361668 4.138697 5.340458 4.724111 3.443799 4.853145 2.714293 2.176631 3.914630 1.096754 5.065597 3.441532 2.176903 6.339164 7.710775 8.810426 8.135381 10.092582 9.506878 10.403770 5.284015 5.488168 5.908986 4.920314 2.890075 2.547918 0.000000 10.577503 9.147830 2.119996 6.868551 4.036389 4.866535 2.706935 3.398527 4.619521 6.269164 5.865472 1.104339 7.241084 7.056719 8.250742 8.775501 9.818519 8.543066 10.560172 9.382986 10.361053 4.104065 4.754189 2.378231 3.236687 3.719280 3.677400 6.062824 0.000000 11.102668 9.246919 2.118376 7.155302 4.572360 4.856623 3.411452 2.677627 4.119820 6.244876 5.067094 1.104991 6.911278 6.398479 8.540881 9.321584 10.461773 9.185658 11.361081 10.194377 11.239292 4.740433 5.490407 3.625542 3.847553 2.988436 2.454566 4.974377 1.786966 0.000000 10.519563 9.126072 2.175699 6.996514 4.272974 4.751055 2.808798 2.780486 4.179598 6.169988 5.254582 1.120217 6.945936 6.544658 8.378681 9.114492 10.083780 9.156573 10.983301 10.137728 11.009392 4.760898 4.918549 2.998043 2.747968 2.542029 3.155337 5.276411 1.801461 1.798557 0.000000 5.207483 2.192817 6.210706 2.718496 4.747136 3.461184 5.979088 5.457217 3.933856 2.173013 3.443796 7.643108 1.090821 2.186406 2.749716 4.251759 5.190063 5.047943 6.542474 6.429474 7.070629 5.085668 4.880355 6.882326 6.144901 5.903276 5.901099 4.351676 8.281377 7.991373 8.018979 0.000000 7.523069 4.703511 5.916803 4.646899 5.460035 3.934533 6.199459 4.704726 3.443916 3.429238 2.175461 7.135571 2.167510 1.095308 5.136721 6.640359 7.630665 7.290608 8.988271 8.699850 9.460959 5.941866 5.942543 7.256347 6.275158 4.980755 4.797032 2.509473 8.011324 7.207447 7.412209 2.513325 0.000000 4.551923 3.218516 4.805495 1.022183 2.400286 2.559099 3.907467 5.005729 3.967386 2.088317 4.760696 6.180942 3.373237 4.525015 2.048746 2.460970 3.593025 2.720750 4.585347 3.938513 4.725025 2.413907 2.023196 4.331313 4.316451 5.607531 5.810582 5.837385 6.361959 6.886029 6.661970 3.725797 5.492160 0.000000 5.125092 3.673950 6.584406 2.804376 4.467688 4.614755 5.924547 6.909133 5.878568 3.937148 6.487500 7.908871 4.813873 6.037216 2.701195 2.174253 3.424851 1.096252 3.913800 2.175144 3.434165 3.874519 4.322564 6.114684 6.590227 7.727077 7.474605 7.527874 7.915822 8.461851 8.614075 4.791818 6.829020 2.546545 0.000000 2.969516 5.229791 10.188053 5.702181 7.718922 7.976959 9.021837 10.448479 9.342503 7.078129 9.858575 11.441302 7.753470 9.146257 4.754388 3.451062 2.173091 3.911597 1.093783 3.441708 2.182024 7.648184 6.883690 9.128161 9.164788 10.875955 11.309007 10.947394 11.428021 12.269533 11.789973 7.330544 9.782066 5.525196 5.007551 0.000000 5.872870 5.618020 8.496990 5.047767 6.374089 6.879728 7.668735 9.077494 8.201134 6.320299 8.933027 9.665404 7.256212 8.517763 4.701046 3.457641 3.914721 2.175588 3.442386 1.094805 2.181260 5.690848 6.012832 7.558412 8.322656 9.870203 9.687542 9.976360 9.439702 10.298378 10.368583 7.150150 9.307716 4.560450 2.503473 4.350712 0.000000 5.067735 6.203612 10.137345 6.156711 7.789315 8.289002 9.069572 10.650955 9.688837 7.575451 10.372094 11.314212 8.440550 9.814193 5.457695 3.943815 3.431607 3.437590 2.172321 2.183010 1.095033 7.373256 7.120655 8.967620 9.478556 11.271396 11.411169 11.462099 11.113397 12.081882 11.846199 8.159636 10.550146 5.739403 4.345037 2.506037 2.522286 0.000000 0.4437445 0.1132506 0.1021463 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12720 NPrTT= 64380 LenC2= 11012 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.70D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -854.608891539019 -854.723132401332 -0.114240862313 -854.779639947640 -0.056507546308 -854.184976497418 0.594663450222 -854.932035051415 -0.747058553997 -854.972778239594 -0.040743188179 -854.979388518709 -0.006610279115 -854.979698838895 -0.000310320187 -854.979783451459 -0.000084612564 -854.979786274440 -0.000002822981 -854.979786470878 -0.000000196437 -854.979786523732 -0.000000052855 -854.979786532281 -0.000000008548 -854.979786533448 -0.000000001167 -854.979786533534 -0.000000000085 -854.979786533537 -0.000000000003 -854.979786533535 0.000000000001 -854.979786534 17 8.430633798942e+02 -5.050694379275e+03 1.819459692655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719166. IVT= 201641 IEndB= 201641 NGot= 939524096 MDV= 485248276 LenX= 485248276 LenY= 485187810 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.56327915e-01 1.69799560e+00 6.20210113e-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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003864599 -0.005158340 -0.020851227 0.000672657 -0.048214223 -0.017962390 -0.000113805 0.001870017 0.003717013 0.017844828 0.018578187 0.000327169 -0.002215720 0.000776927 -0.005011875 -0.006149017 0.011887056 0.000106693 0.007210935 -0.000791581 0.011062449 0.004616686 -0.000120416 0.012493428 -0.000069356 0.003400187 -0.002191498 0.005128377 -0.016674727 -0.001438854 -0.009052932 -0.002425909 -0.000851597 -0.002682021 0.003488649 0.009825287 0.001470321 -0.020798931 0.006016427 -0.003266944 -0.005189295 -0.000317685 -0.021639922 0.020208815 0.011809372 -0.020597744 -0.000506092 -0.000951115 0.013834219 0.005519186 -0.000205115 0.005513003 0.008950454 0.016212450 0.011022563 0.004627340 -0.008683572 0.003116473 0.003618401 0.013927986 0.006766889 0.005425578 0.003713422 0.000881924 0.006025366 0.005881073 0.007825998 0.002098338 -0.003807827 -0.003378926 0.005664676 0.001610312 0.000512829 -0.002851659 -0.014237942 -0.006511599 -0.002057316 -0.014039307 -0.005815313 -0.001114413 0.001647083 -0.007003944 -0.001279061 0.000094876 0.002401374 0.005591367 0.000892846 -0.004736363 -0.003568771 0.002561800 -0.004631809 0.000037886 -0.014289814 0.006743325 0.001945836 -0.002101311 0.000075954 -0.005984876 0.000848991 0.003438707 0.004958392 0.001662369 -0.005429816 -0.003163993 0.001746667 0.001622749 0.000164138 -0.005273556 0.001347079 0.001684742 0.005891505 0.005112939 0.003378065 0.000165465 0.048214223 0.009027185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.996624112444 -854.996659327033 -0.000035214589 -854.996657333682 0.000001993351 -854.996659698671 -0.000002364989 -854.996659761067 -0.000000062396 -854.996659771338 -0.000000010270 -854.996659772063 -0.000000000725 -854.996659772161 -0.000000000099 -854.996659772157 0.000000000004 -854.996659772 9 8.418312522584e+02 -5.008131577723e+03 1.798856764444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719166. IVT= 201641 IEndB= 201641 NGot= 939524096 MDV= 485248276 LenX= 485248276 LenY= 485187810 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= 30135 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745072 -14.047902 -13.996028 -10.015272 -9.975119 -9.952009 -9.943692 -9.933209 -9.931391 -9.930822 -9.929054 -9.928138 -9.927547 -9.917613 -9.916676 -9.914392 -9.913736 -9.901363 -9.898733 -9.894777 -0.958405 -0.870116 -0.851943 -0.811452 -0.775369 -0.753168 -0.719410 -0.714359 -0.692838 -0.680795 -0.665326 -0.632021 -0.601048 -0.589047 -0.571064 -0.564059 -0.551422 -0.521235 -0.502969 -0.491232 -0.474596 -0.444438 -0.437534 -0.436506 -0.430847 -0.420887 -0.412381 -0.409095 -0.391703 -0.387586 -0.385739 -0.376186 -0.372315 -0.364517 -0.361466 -0.353977 -0.344744 -0.340960 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21494 0.78940 1.37321 1.24463 1.04096 0.53538 0.43076 0.27978 0.02621 0.01959 0.01498 1.13253 0.85915 0.97529 0.86869 1.31475 1.03795 1.02014 0.42616 0.20651 0.37343 1.15939 0.83090 0.83238 0.73783 0.92474 0.89548 1.19334 0.08023 0.05126 0.37391 1.15915 0.83108 0.82345 0.76129 0.97177 0.99595 1.14930 0.09706 0.19704 0.48411 1.17424 0.81414 0.72034 0.66496 0.89159 0.87105 0.91998 0.16072 0.11661 0.18799 1.17431 0.81380 0.74402 0.44303 0.91215 0.88731 0.80242 -0.02847 -0.03375 0.22249 1.17434 0.81417 0.72946 0.64689 0.82158 0.91995 0.88588 0.03590 0.18615 0.19579 1.17430 0.81411 0.72890 0.67564 0.90658 0.80616 0.93374 0.15343 0.07188 0.22351 1.17437 0.81384 0.75448 0.41558 0.90026 0.92068 0.76963 -0.18219 -0.11735 0.21182 1.17436 0.81393 0.76029 0.35147 0.81679 0.94047 0.81970 -0.08394 -0.13260 0.20736 1.17435 0.81406 0.74842 0.55404 0.93404 0.91329 0.77750 0.20111 0.04391 0.25698 1.17429 0.81431 0.73508 0.68409 0.84685 0.89478 0.93487 0.14127 0.18051 0.21710 1.17433 0.81405 0.75042 0.56498 0.95574 0.90844 0.76690 0.09533 0.11089 0.23990 1.17440 0.81410 0.75307 0.54041 0.91535 0.94068 0.75296 -0.03692 0.13894 0.24711 1.17448 0.81398 0.78364 0.28345 0.86970 0.87336 0.75534 0.10930 0.04314 0.18084 1.17434 0.81385 0.75131 0.45627 0.88553 0.84159 0.88027 -0.04144 0.07190 -0.16981 1.17452 0.81384 0.74036 0.76393 0.91136 0.82078 0.78861 0.15065 0.16166 0.05321 1.17440 0.81402 0.75365 0.54934 0.90362 0.82694 0.87715 0.21034 0.13167 0.12941 1.17440 0.81406 0.75703 0.51933 0.89163 0.82671 0.89346 0.13339 0.09115 0.10063 1.17441 0.81416 0.75557 0.51855 0.87630 0.83767 0.89315 0.02045 0.17628 0.15978 1.17443 0.81415 0.75849 0.52597 0.89924 0.83447 0.86581 0.13183 0.18098 0.03594 0.50953 0.25255 0.51206 0.28779 0.51652 0.26323 0.51030 0.29612 0.50694 0.30157 0.51453 0.24851 0.51641 0.25069 0.51342 0.25719 0.51287 0.26070 0.50851 0.30317 0.50610 0.18647 0.51597 0.25607 0.49578 0.15925 0.51402 0.22313 0.51192 0.23403 0.51461 0.24768 0.51431 0.24586 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 Br O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.030171 -0.214604 -0.079459 -0.470199 -0.521607 0.062683 -0.410107 -0.488259 0.338876 0.332156 -0.417714 -0.623157 -0.380987 -0.240104 0.112778 0.336186 -0.378922 -0.370532 -0.201781 -0.226306 -0.221323 0.237925 0.200156 0.220246 0.193579 0.191486 0.236960 0.232897 0.229388 0.226428 0.188326 0.307430 0.227963 0.344975 0.262858 0.254046 0.237717 0.239830 0.00000 -6.93334412e-01 2.06001112e+00 3.21573006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7623 5.2360 0.8174 5.5848 -114.0529 -131.4821 -134.2988 13.2771 6.9053 0.6213 12.5583 -4.8708 -7.6875 13.2771 6.9053 0.6213 -95.4890 36.8304 65.4588 -58.8789 77.1691 23.1848 -12.6644 16.4351 26.7998 17.0808 -8636.7967 -2049.5891 -880.4919 488.1035 233.0149 250.5149 -153.9944 258.8584 -130.7778 -1846.6288 -1769.1076 -507.8850 -27.7396 107.8435 71.4972 0 -854.9966598 6.654E-9 2.615E-5 9.3368211,-3.6213316,-5.7154895,9.8711928,5.1339251,0.4618931 C01 [X(C17H17Br1N2O1)] -0.6933344 2.0600111 0.321573 @ -0.000008234 -0.000009628 -0.000016534 0.000013948 0.000037922 -0.000010430 0.000016510 -0.000016600 0.000098248 0.000065311 -0.000006810 -0.000032106 -0.000037541 -0.000008179 -0.000008661 -0.000016788 0.000046152 -0.000027442 0.000059472 0.000013616 -0.000047838 0.000010604 -0.000072414 -0.000011543 -0.000013745 -0.000003088 0.000013878 -0.000018059 -0.000026429 0.000003827 0.000026409 -0.000019129 -0.000003035 -0.000074504 0.000050980 -0.000008592 -0.000018292 -0.000034891 0.000009645 -0.000009708 0.000031307 -0.000003306 -0.000063867 -0.000013259 0.000061718 0.000021836 -0.000024804 -0.000065045 0.000013159 0.000075188 0.000072982 0.000016767 0.000011170 0.000017960 0.000005406 -0.000007444 -0.000017108 -0.000001036 -0.000013466 -0.000014098 -0.000014311 0.000002432 0.000018198 0.000009984 0.000006304 0.000005855 -0.000000894 -0.000003019 -0.000002739 -0.000005302 -0.000008200 0.000001682 -0.000011211 -0.000000497 0.000012272 0.000007990 0.000014169 -0.000011201 -0.000004950 0.000005450 -0.000023536 0.000007252 0.000000419 0.000001859 0.000006021 -0.000017090 0.000000286 0.000010648 -0.000011038 -0.000009920 0.000008851 -0.000003747 0.000006208 0.000018148 0.000019228 -0.000019769 0.000003548 -0.000001797 -0.000004960 -0.000005167 -0.000015115 0.000005738 -0.000003878 -0.000000658 -0.000000783 -0.000006087 0.000000250 0.000005606 -0.000006230 0.000002179 0.000000041 -0.000002061 0.000000536 0.000002641 328.0986999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38BrO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000037749 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.0986999999998 0 1 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38BrO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31508.inp" -scrdir="/scratch/" chk=000037749-Freq.chk nprocshared=8 mem=31GB #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 000037749 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000042 0.080629 0.027993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.911987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.4468927478 245 567 245 74 74 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 38 38 38 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 0 328.0986999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38BrO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.337980 0.000000 8.989967 7.257301 0.000000 4.306171 2.360090 5.098012 0.000000 6.625433 5.193200 2.471019 2.877171 0.000000 6.439529 4.424553 2.861730 2.443173 1.525658 0.000000 7.918142 6.647527 1.476961 4.379992 1.540858 2.544603 0.000000 8.875621 6.871354 1.477543 5.003794 2.969635 2.561526 2.432017 0.000000 7.623056 5.410186 2.503709 3.737056 2.548813 1.415737 2.846883 1.523798 0.000000 5.369242 3.020208 4.283830 1.427238 2.575809 1.432224 3.875429 3.863944 2.451997 0.000000 7.870285 5.347018 3.794093 4.244028 3.851949 2.454284 4.250931 2.529938 1.416584 2.817939 0.000000 10.319102 8.720119 1.473942 6.539924 3.797804 4.317800 2.464010 2.443999 3.813538 5.746196 4.964520 0.000000 5.720847 2.921962 5.152163 2.484872 3.879668 2.478733 5.004496 4.366409 2.843139 1.417537 2.448654 6.571164 0.000000 7.020480 4.277815 4.942981 3.759023 4.364779 2.839237 5.141250 3.833127 2.451234 2.438307 1.408463 6.230982 1.410329 0.000000 3.292020 1.264514 6.492487 1.396041 4.248220 3.786364 5.749909 6.338395 4.990880 2.548592 5.258744 7.935958 3.056018 4.462774 0.000000 2.951139 2.440108 7.257176 2.425335 4.858527 4.824121 6.347218 7.365628 6.156350 3.817524 6.617742 8.637318 4.536330 5.931232 1.517068 0.000000 1.959433 3.153248 8.363852 3.596008 5.910802 5.950488 7.318157 8.477907 7.282365 4.949482 7.722317 9.703509 5.585726 6.983024 2.584068 1.417147 0.000000 4.264162 3.509563 7.219568 2.992191 4.920930 5.118695 6.384249 7.534226 6.460303 4.332067 7.059575 8.543681 5.196460 6.520861 2.526873 1.422239 2.433002 0.000000 2.896786 4.482579 9.293269 4.784357 6.832758 7.082311 8.188219 9.567702 8.458999 6.190097 8.997700 10.570953 6.916374 8.315435 3.875244 2.465533 1.410770 2.817866 0.000000 4.778100 4.740866 8.275751 4.348129 5.995714 6.397821 7.364692 8.740327 7.760643 5.707278 8.433829 9.514824 6.604762 7.929688 3.837822 2.469758 2.819971 1.410912 2.447943 0.000000 4.230910 5.133138 9.254281 5.086653 6.870261 7.274905 8.210141 9.685531 8.669244 6.507898 9.311576 10.485614 7.351234 8.729213 4.362978 2.848837 2.442446 2.440738 1.413563 1.412559 0.000000 6.919072 5.358264 2.812284 3.032938 1.109794 2.170629 2.164346 3.539488 3.172903 2.983108 4.418800 4.066728 4.295905 4.865223 4.327106 4.740094 5.901803 4.485508 6.688893 5.475820 6.505092 0.000000 5.830363 4.937060 3.409377 2.676698 1.110899 2.184612 2.156360 3.886622 3.368179 2.800504 4.558324 4.606737 4.164678 4.869015 3.904215 4.325438 5.191293 4.532181 6.072382 5.520661 6.217194 1.792196 0.000000 8.349929 7.327304 2.109382 4.990961 2.177376 3.485225 1.105252 3.380210 3.906684 4.726279 5.320371 2.608018 5.953812 6.186440 6.313520 6.680979 7.600502 6.552287 8.309174 7.361479 8.202043 2.408789 2.549846 0.000000 7.837655 6.842465 2.159503 4.709413 2.188171 2.918769 1.121829 2.678561 3.096711 4.159434 4.377258 2.854197 5.187477 5.262381 6.020124 6.673521 7.499284 6.915145 8.420871 7.906527 8.606837 3.082534 2.411753 1.794222 0.000000 9.126433 7.355256 2.153833 5.582184 3.577783 3.196646 2.816510 1.125091 2.161726 4.428645 2.898595 2.683934 4.834878 4.201134 6.879866 7.939947 8.939786 8.251615 10.064482 9.458045 10.299622 4.346413 4.292465 3.754929 2.602782 0.000000 9.747302 7.488368 2.107637 5.742301 3.878579 3.357501 3.376612 1.106762 2.158106 4.534710 2.713452 2.695872 4.830537 4.078240 7.037811 8.110461 9.295185 8.199386 10.390047 9.418958 10.445712 4.247819 4.875958 4.200584 3.729245 1.788159 0.000000 8.898994 6.361668 4.138697 5.340458 4.724112 3.443799 4.853145 2.714293 2.176631 3.914630 1.096754 5.065598 3.441532 2.176903 6.339164 7.710775 8.810426 8.135381 10.092582 9.506878 10.403771 5.284015 5.488168 5.908986 4.920315 2.890076 2.547919 0.000000 10.577503 9.147830 2.119995 6.868551 4.036388 4.866534 2.706934 3.398526 4.619521 6.269163 5.865471 1.104339 7.241083 7.056718 8.250742 8.775501 9.818519 8.543066 10.560172 9.382986 10.361053 4.104065 4.754188 2.378230 3.236687 3.719279 3.677399 6.062824 0.000000 11.102668 9.246920 2.118377 7.155302 4.572361 4.856623 3.411452 2.677627 4.119820 6.244876 5.067094 1.104992 6.911278 6.398479 8.540881 9.321585 10.461774 9.185659 11.361081 10.194377 11.239293 4.740434 5.490407 3.625543 3.847553 2.988436 2.454566 4.974377 1.786967 0.000000 10.519563 9.126073 2.175699 6.996514 4.272974 4.751054 2.808798 2.780486 4.179599 6.169988 5.254582 1.120217 6.945935 6.544658 8.378680 9.114491 10.083780 9.156573 10.983301 10.137728 11.009393 4.760898 4.918549 2.998042 2.747968 2.542029 3.155338 5.276411 1.801461 1.798558 0.000000 5.207484 2.192817 6.210705 2.718495 4.747136 3.461184 5.979088 5.457217 3.933855 2.173012 3.443796 7.643107 1.090821 2.186405 2.749716 4.251759 5.190062 5.047943 6.542474 6.429475 7.070629 5.085668 4.880354 6.882326 6.144900 5.903276 5.901098 4.351675 8.281376 7.991373 8.018979 0.000000 7.523070 4.703511 5.916803 4.646898 5.460036 3.934533 6.199459 4.704727 3.443916 3.429238 2.175461 7.135571 2.167510 1.095308 5.136721 6.640359 7.630665 7.290609 8.988271 8.699850 9.460959 5.941866 5.942543 7.256348 6.275159 4.980756 4.797032 2.509473 8.011324 7.207447 7.412209 2.513325 0.000000 4.551923 3.218516 4.805495 1.022183 2.400286 2.559100 3.907467 5.005729 3.967387 2.088318 4.760696 6.180942 3.373238 4.525015 2.048746 2.460969 3.593025 2.720750 4.585346 3.938513 4.725025 2.413907 2.023196 4.331313 4.316451 5.607532 5.810583 5.837386 6.361959 6.886029 6.661970 3.725797 5.492161 0.000000 5.125092 3.673950 6.584405 2.804376 4.467688 4.614755 5.924548 6.909133 5.878567 3.937148 6.487500 7.908871 4.813872 6.037215 2.701194 2.174253 3.424851 1.096252 3.913800 2.175144 3.434166 3.874519 4.322565 6.114685 6.590228 7.727078 7.474605 7.527873 7.915822 8.461851 8.614075 4.791817 6.829020 2.546545 0.000000 2.969516 5.229791 10.188053 5.702182 7.718922 7.976960 9.021838 10.448480 9.342504 7.078130 9.858576 11.441302 7.753471 9.146257 4.754388 3.451063 2.173091 3.911597 1.093784 3.441708 2.182024 7.648185 6.883691 9.128162 9.164788 10.875955 11.309008 10.947394 11.428021 12.269534 11.789973 7.330545 9.782067 5.525196 5.007551 0.000000 5.872870 5.618020 8.496989 5.047767 6.374089 6.879728 7.668735 9.077494 8.201133 6.320298 8.933026 9.665404 7.256211 8.517763 4.701046 3.457642 3.914721 2.175587 3.442387 1.094805 2.181260 5.690847 6.012833 7.558412 8.322656 9.870203 9.687542 9.976360 9.439702 10.298378 10.368583 7.150150 9.307715 4.560449 2.503473 4.350712 0.000000 5.067735 6.203612 10.137344 6.156711 7.789315 8.289002 9.069572 10.650955 9.688837 7.575452 10.372094 11.314211 8.440551 9.814193 5.457696 3.943815 3.431607 3.437590 2.172321 2.183010 1.095033 7.373256 7.120656 8.967620 9.478555 11.271396 11.411169 11.462099 11.113397 12.081883 11.846199 8.159636 10.550146 5.739403 4.345037 2.506037 2.522286 0.000000 C17H17BrN2O 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 0 328.0986999999998 AuxInfo=1/0/N:12,20,21,14,11,18,19,13,5,7,8,9,6,16,17,10,15,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38BrO1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s4s6;s9;s3;s10;s11s13;s2s4;s15;s1s16;s16;s17;s18;s19s20;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4437445 0.1132506 0.1021463 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= 12720 NPrTT= 64380 LenC2= 11012 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.70D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -854.646314919175 -854.731441383315 -0.085126464140 -854.752664913958 -0.021223530643 -854.364166821447 0.388498092510 -854.973373249700 -0.609206428253 -854.987338819519 -0.013965569818 -854.996046016632 -0.008707197114 -854.996582040949 -0.000536024317 -854.996624640165 -0.000042599216 -854.996630526983 -0.000005886818 -854.996630792335 -0.000000265352 -854.996630946172 -0.000000153837 -854.996630954315 -0.000000008142 -854.996630956354 -0.000000002039 -854.996630956651 -0.000000000298 -854.996630956721 -0.000000000070 -854.996630956724 -0.000000000003 -854.996630957 17 8.418312593278e+02 -5.008131492822e+03 1.798856709790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461720060. IVT= 202535 IEndB= 202535 NGot= 4160749568 MDV= 3706472854 LenX= 3706472854 LenY= 3706412388 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748939 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461528958. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 116 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.53D+02 1.20D+01. AX will form 116 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.34D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.72D-01 8.61D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.74D-04 1.48D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.29D-08 2.24D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.23D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.74D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.114 -20.817 229.191 -5.001 -7.580 145.163 480.127 -28.853 449.864 -21.313 -19.818 258.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2512.100S Sat May 6 17:52:55 2017 -18.74508 -14.04790 -13.99603 -10.01527 -9.97513 -9.95201 -9.94369 -9.93321 -9.93139 -9.93082 -9.92905 -9.92814 -9.92755 -9.91761 -9.91668 -9.91439 -9.91373 -9.90136 -9.89873 -9.89478 -0.95841 -0.87011 -0.85194 -0.81144 -0.77537 -0.75317 -0.71941 -0.71436 -0.69284 -0.68080 -0.66533 -0.63202 -0.60105 -0.58905 -0.57106 -0.56406 -0.55142 -0.52123 -0.50296 -0.49123 -0.47459 -0.44444 -0.43754 -0.43650 -0.43085 -0.42089 -0.41238 -0.40910 -0.39171 -0.38759 -0.38574 -0.37619 -0.37231 -0.36452 -0.36147 -0.35398 -0.34475 -0.34096 -0.33685 -0.33250 -0.32615 -0.32396 -0.30920 -0.29973 -0.28848 -0.28388 -0.27001 -0.25411 -0.24801 -0.22564 -0.21427 -0.20932 -0.19627 -0.16885 -0.07749 -0.06169 -0.04870 -0.04124 -0.03092 -0.00187 0.03799 0.05644 0.05689 0.06420 0.06837 0.07824 0.09094 0.09540 0.09852 0.10061 0.11031 0.11848 0.12105 0.12502 0.13551 0.13960 0.14734 0.14800 0.15343 0.15504 0.16096 0.16279 0.16619 0.17545 0.18021 0.19148 0.19541 0.20964 0.21270 0.21427 0.22260 0.23070 0.23430 0.23867 0.24767 0.25632 0.25902 0.26109 0.26742 0.27320 0.27785 0.29143 0.29501 0.30906 0.31442 0.31767 0.32591 0.32882 0.33597 0.33771 0.34062 0.34704 0.34987 0.35382 0.35953 0.36618 0.36634 0.36877 0.37714 0.37796 0.38331 0.38966 0.39542 0.39963 0.40736 0.41144 0.41412 0.41852 0.42261 0.42553 0.43232 0.43875 0.44698 0.45359 0.45603 0.46501 0.47455 0.48029 0.49511 0.50323 0.51025 0.52018 0.53947 0.55479 0.56042 0.58048 0.58479 0.59062 0.60083 0.60736 0.62525 0.63106 0.66265 0.66832 0.67697 0.70646 0.71764 0.73226 0.73491 0.74661 0.75811 0.77129 0.77366 0.82108 0.82914 0.85190 0.88068 0.89623 0.90421 0.91584 0.92913 0.94121 0.95533 0.96731 0.97491 0.98148 0.99247 0.99822 1.02443 1.03894 1.05678 1.06226 1.07794 1.10000 1.11053 1.12252 1.12777 1.14376 1.17016 1.18230 1.19487 1.20753 1.22194 1.24303 1.25621 1.26532 1.35050 1.36990 1.41525 1.44598 1.47673 1.49183 1.56447 1.71526 7.93598 22.27919 22.33508 22.49715 22.53559 22.54512 22.56777 22.57433 22.58791 22.61014 22.63615 22.63927 22.65593 22.67163 22.69536 22.73806 22.76060 22.80926 31.50318 31.53265 41.55877 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 Br O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.030121 -0.214563 -0.079427 -0.470300 -0.521681 0.062750 -0.409963 -0.488275 0.338891 0.331993 -0.417731 -0.623205 -0.380940 -0.240014 0.112666 0.336281 -0.378883 -0.370459 -0.201764 -0.226385 -0.221255 0.237950 0.200154 0.220239 0.193515 0.191473 0.236962 0.232894 0.229390 0.226443 0.188349 0.307457 0.227929 0.344990 0.262819 0.254024 0.237742 0.239814 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 Br O N N C C C C C C C C C C C C C C C C C 0.030121 -0.214563 -0.079427 -0.125310 -0.083578 0.062750 0.003792 -0.059840 0.338891 0.331993 -0.184837 0.020977 -0.073483 -0.012085 0.112666 0.336281 -0.378883 -0.107640 0.052259 0.011356 0.018559 0.00000 9.11600003e-01 1.95571614e+00 4.15463107e-01 2.94113827e+02 -2.08169276e+01 2.29190659e+02 -5.00085404e+00 -7.57997022e+00 1.45163046e+02 -8.4150 -5.2357 -1.0726 -0.0003 0.0006 0.0006 12.3041 27.9167 47.8143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8113 27.9029 47.7794 55.9772 85.2194 104.3286 115.3013 129.6270 170.5539 194.6962 204.9409 224.0743 235.3312 252.3939 287.7937 294.2028 319.1978 328.3201 340.3126 385.2012 407.3270 436.9106 454.1769 476.8193 494.3403 526.1970 560.7490 579.2924 619.1747 633.8384 659.3791 662.7144 697.1923 720.0537 727.3545 745.3025 770.6756 796.1108 798.9043 809.2418 868.0491 877.0468 908.0476 914.6177 955.5743 968.2370 988.2918 991.2233 993.5740 997.1792 1010.8534 1038.0555 1045.4078 1072.7392 1083.5743 1109.2696 1114.4362 1127.8054 1142.0180 1175.6258 1178.9541 1189.6256 1194.5885 1217.2266 1234.4365 1242.6256 1263.9315 1266.1274 1289.5478 1295.2400 1331.3637 1346.5666 1363.7324 1375.5381 1383.3761 1413.5441 1428.2101 1437.5476 1448.9564 1452.8760 1455.7500 1462.3315 1464.7387 1477.9352 1480.6749 1517.8208 1565.8424 1593.3028 1602.8063 1608.2226 1618.6943 2796.6805 2835.8308 2857.5250 2946.1367 2997.2344 3007.3712 3020.1608 3036.2443 3078.8149 3120.2603 3130.7132 3143.8764 3150.6972 3160.8884 3175.1211 3197.1941 3534.2066 7.1004 6.2122 4.7958 4.2813 2.9861 4.9378 4.3252 5.6897 4.7199 2.8989 3.4098 1.5284 2.6105 4.7078 5.5520 2.6758 4.1434 2.3630 5.7552 5.1484 3.8622 4.3594 3.9673 3.2304 4.0713 4.7001 3.3964 4.2876 3.6656 6.0958 4.0643 1.3369 6.5789 2.7236 5.7920 2.5411 1.6416 1.4443 2.6562 4.2468 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