Gaussian 09 GINC-KIMIK2131 CBGUSER 000043755 EM64L-G09RevD.01 10-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 296.0552999999998 0 1 AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30703.inp" -scrdir="/scratch/" chk=000043755.chk nprocshared=8 mem=31GB #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 000043755 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 9 10 5 11 6 7 8 13 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 18 34 18 35 1.8898 1.428 1.4281 1.401 1.4215 1.4694 1.4695 1.4614 1.2931 1.526 1.0976 1.0929 1.5261 1.0959 1.0979 1.5204 1.0984 1.0978 1.0969 1.0949 1.0947 1.0969 1.097 1.0937 1.472 1.3861 1.3862 1.1057 1.3948 1.0864 1.3949 1.0861 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 6 6 7 3 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 2 2 2 6 6 25 2 2 2 7 7 27 3 3 3 8 8 29 13 13 14 5 5 12 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 7 8 8 13 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 14 15 15 12 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 110.816 108.0263 110.0426 110.7968 110.795 108.5681 109.8223 110.5151 112.3827 109.5633 105.9177 108.5116 109.8436 110.3444 110.2642 108.9011 109.3825 108.0673 110.6798 111.8485 110.1169 109.843 108.2207 105.9665 110.3741 109.4822 107.6325 111.7068 109.9371 107.5841 110.3913 107.6859 109.4988 109.9044 111.6431 107.5973 108.7482 109.3421 106.6006 110.5994 112.35 109.0879 119.3725 119.3654 121.262 122.2359 120.9444 116.8198 119.3726 121.3017 119.3257 119.3717 122.1244 118.5039 120.0017 119.079 120.9193 119.9969 119.0961 120.9069 119.9922 120.0127 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 11 5 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 14 14 15 15 13 13 15 15 13 13 14 14 12 12 32 32 12 12 33 33 14 14 34 34 15 15 35 35 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 5 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 25 26 7 27 28 13 8 29 30 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 12 31 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 5 31 5 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 16 59.773 -63.586 179.7543 -59.7258 -179.7101 63.5757 -179.9994 -179.995 -59.1368 58.6577 56.6536 -64.3385 174.2814 179.5284 58.5363 -62.8437 -56.6104 -176.6837 64.0094 -179.4863 60.4403 -58.8665 61.7626 -61.074 -178.6213 -175.7996 61.3638 -56.1835 -179.9868 0.0155 -58.0314 64.0258 -176.6147 63.5321 -174.4107 -55.0511 -179.6132 -57.556 61.8036 57.9375 176.5768 -64.1093 178.8841 -62.4766 56.8373 -63.2137 55.4257 174.7395 179.2665 59.185 -62.9738 -56.7394 -176.8209 61.0204 58.517 -61.5646 176.2767 -179.9517 0.046 0.1209 -179.8814 -179.9138 0.0515 0.0123 179.9775 179.9208 -0.0552 -0.0052 -179.9812 -0.0197 179.9863 -179.9857 0.0204 0.0057 -179.993 179.9825 -0.0161 179.982 0.0204 -0.0242 -179.9858 -179.9749 -0.0133 0.0238 179.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 8123 LenP2D= 25852. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00477 0.00761 0.01003 0.01043 0.01389 0.01423 0.01777 0.01913 0.02155 0.02156 0.02157 0.02157 0.02183 0.02212 0.02220 0.02248 0.02292 0.02472 0.03298 0.04454 0.04560 0.04896 0.05074 0.05249 0.05581 0.05618 0.05711 0.05781 0.06024 0.06311 0.06350 0.08657 0.08931 0.09027 0.09230 0.09372 0.10888 0.11049 0.11621 0.11653 0.12511 0.13170 0.13349 0.15391 0.15462 0.16000 0.16001 0.16005 0.16045 0.16338 0.18558 0.18739 0.21218 0.21918 0.21967 0.22051 0.22636 0.22938 0.24174 0.24908 0.25003 0.25687 0.28408 0.29604 0.29956 0.31228 0.33216 0.33828 0.33913 0.33930 0.34006 0.34026 0.34062 0.34133 0.34158 0.34267 0.34332 0.34402 0.34466 0.34689 0.34910 0.35144 0.35163 0.35252 0.35262 0.35431 0.36988 0.39435 0.40245 0.42349 0.42498 0.43082 0.46459 0.46724 0.47789 0.49466 0.50597 0.71241 RFO step: Lambda=-4.39238612D-07. 1 2 3 0.00181540 0.00000218 0.00000000 0.00000133 0.00000055 0.00000055 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 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 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 3.70918 2.78137 2.78259 2.75044 2.79687 2.81199 2.81017 2.79977 2.48850 2.90569 2.11609 2.08891 2.90473 2.09069 2.11530 2.90223 2.11205 2.08950 2.10039 2.08356 2.08355 2.10045 2.08768 2.08925 2.77616 2.68662 2.69245 2.08295 2.66746 2.07210 2.65962 2.06811 2.66390 2.06661 2.67201 2.06697 1.91024 1.89488 1.91946 1.97661 1.96207 1.91842 1.91938 1.93941 1.91415 1.90427 1.90249 1.88345 1.91872 1.90118 1.94816 1.90767 1.90126 1.88626 1.93786 1.96461 1.89030 1.91330 1.88485 1.86983 1.94176 1.91477 1.84214 1.91068 1.93905 1.91444 1.94021 1.84252 1.91465 1.93996 1.91083 1.91467 1.84222 1.91841 1.89882 1.92824 1.96835 1.90654 2.07748 2.13342 2.07228 2.10901 2.10827 2.06590 2.11329 2.09032 2.07958 2.10727 2.07859 2.09733 2.07384 2.10399 2.10535 2.08022 2.10277 2.10020 2.08294 2.08077 2.11947 1.01257 -1.10426 3.11756 -1.01502 -3.12048 1.10091 3.10589 3.09563 -1.10797 0.97891 1.00106 -1.10926 3.09302 -3.07052 1.10234 -0.97856 -1.00396 -3.09385 1.10788 3.05948 0.96959 -1.11187 1.34034 -0.81211 -2.87616 -2.75394 1.37680 -0.68725 3.13837 -0.00446 -1.01440 1.10482 -3.06132 1.11691 -3.04706 -0.93001 -3.11343 -0.99421 1.12284 1.01985 3.06685 -1.09832 3.10578 -1.13041 0.98761 -1.11994 0.92705 3.04508 3.06932 0.99627 -1.14292 -1.03225 -3.10529 1.03870 0.99934 -1.07370 3.07029 3.14143 0.00104 0.00030 -3.14008 3.14159 -0.00033 -0.00046 3.14081 -3.14149 0.00002 0.00057 -3.14110 0.00000 3.14146 -3.14128 0.00019 -0.00022 3.14149 3.14146 -0.00002 -3.14110 0.00037 0.00062 -3.14109 3.14121 -0.00026 -0.00050 3.14122 0.00002 0.00003 0.00008 0.00007 0.00010 -0.00001 0.00005 0.00002 0.00014 -0.00004 -0.00005 -0.00001 -0.00007 -0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 -0.00009 -0.00001 -0.00003 -0.00004 -0.00007 0.00000 -0.00010 0.00000 -0.00009 -0.00004 -0.00008 -0.00003 0.00000 0.00005 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00010 0.00000 -0.00003 -0.00006 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00006 0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00009 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00010 0.00015 0.00001 0.00013 -0.00014 0.00020 -0.00009 0.00028 0.00004 -0.00003 0.00004 -0.00017 0.00003 -0.00003 -0.00011 0.00005 -0.00007 -0.00002 -0.00007 -0.00004 -0.00005 0.00002 -0.00003 -0.00031 0.00014 0.00010 -0.00013 -0.00011 0.00006 -0.00021 0.00006 -0.00013 -0.00008 -0.00010 -0.00007 0.00003 0.00031 -0.00005 0.00025 -0.00049 0.00004 -0.00014 0.00005 -0.00018 0.00049 -0.00026 0.00004 -0.00010 -0.00007 -0.00008 -0.00005 0.00036 -0.00006 0.00035 0.00019 -0.00057 -0.00035 0.00002 0.00035 0.00027 -0.00004 -0.00030 -0.00025 -0.00005 0.00038 0.00006 -0.00027 -0.00017 0.00009 -0.00004 0.00033 -0.00038 -0.00045 0.00010 0.00055 0.00028 -0.00014 -0.00013 0.00033 -0.00020 -0.00002 -0.00017 0.00019 0.00019 -0.00023 0.00004 0.00014 -0.00047 0.00033 -0.00030 0.00025 0.00005 -0.00021 0.00021 0.00000 -0.00016 -0.00021 0.00038 -0.00051 -0.00035 -0.00061 0.00038 0.00040 0.00025 -0.00064 0.00054 0.00075 0.00037 0.00024 -0.00032 -0.00028 -0.00026 -0.00081 -0.00078 -0.00052 -0.00036 -0.00018 -0.00044 -0.00027 -0.00010 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0.00010 -0.00009 0.00018 -0.00001 -0.00003 -0.00011 -0.00005 -0.00013 -0.00001 0.00006 0.00018 0.00026 0.00040 0.00018 0.00036 0.00008 0.00034 -0.00009 0.00025 0.00006 0.00032 -0.00006 -0.00015 0.00002 -0.00030 -0.00002 -0.00015 -0.00016 -0.00007 -0.00016 -0.00015 -0.00008 -0.00007 -0.00016 -0.00007 -0.00010 -0.00040 0.00008 0.00002 -0.00013 -0.00016 0.00003 -0.00027 0.00004 -0.00022 -0.00013 -0.00019 -0.00011 0.00023 0.00017 0.00002 0.00035 -0.00010 -0.00009 0.00001 0.00004 0.00005 0.00045 -0.00048 -0.00008 -0.00014 -0.00009 -0.00017 -0.00003 0.00047 -0.00003 0.00036 0.00019 -0.00010 -0.00061 -0.00008 0.00024 0.00021 -0.00015 -0.00030 -0.00029 0.00007 0.00047 -0.00002 -0.00033 -0.00024 0.00019 -0.00001 0.00040 -0.00013 -0.00042 -0.00017 0.00078 0.00004 -0.00013 -0.00016 0.00026 -0.00010 0.00010 -0.00038 0.00028 0.00015 -0.00028 0.00014 0.00010 -0.00051 0.00041 -0.00039 0.00031 0.00007 -0.00029 0.00030 -0.00001 -0.00022 -0.00031 0.00053 -0.00076 -0.00044 -0.00075 0.00039 0.00037 0.00021 -0.00072 0.00087 0.00150 0.00099 0.00015 -0.00045 -0.00041 0.00031 -0.00029 -0.00025 -0.00056 -0.00038 -0.00018 -0.00097 -0.00079 -0.00059 0.00056 0.00095 0.00061 0.00080 0.00119 0.00085 -0.00034 0.00048 0.00052 0.00028 0.00072 0.00087 0.00063 0.00107 0.00076 0.00052 0.00096 0.00017 -0.00013 0.00048 -0.00005 -0.00035 0.00027 0.00017 -0.00013 0.00049 0.00221 0.00238 0.00194 0.00227 0.00243 0.00200 0.00217 0.00234 0.00190 -0.00324 -0.00405 -0.00322 -0.00403 0.00040 0.00032 0.00038 0.00030 -0.00042 -0.00036 -0.00040 -0.00034 -0.00010 -0.00011 -0.00002 -0.00003 0.00015 -0.00001 0.00008 -0.00007 -0.00005 -0.00017 -0.00004 -0.00016 0.00003 0.00014 0.00018 0.00030 3.70958 2.78155 2.78296 2.75052 2.79721 2.81191 2.81042 2.79984 2.48883 2.90563 2.11595 2.08893 2.90442 2.09067 2.11514 2.90207 2.11198 2.08935 2.10024 2.08348 2.08348 2.10029 2.08761 2.08915 2.77575 2.68670 2.69247 2.08283 2.66730 2.07213 2.65935 2.06815 2.66368 2.06648 2.67182 2.06686 1.91047 1.89505 1.91948 1.97697 1.96197 1.91833 1.91939 1.93945 1.91420 1.90472 1.90201 1.88338 1.91857 1.90109 1.94799 1.90765 1.90172 1.88623 1.93823 1.96479 1.89021 1.91269 1.88477 1.87007 1.94197 1.91462 1.84184 1.91039 1.93912 1.91491 1.94019 1.84219 1.91441 1.94016 1.91082 1.91507 1.84209 1.91799 1.89864 1.92902 1.96839 1.90641 2.07733 2.13368 2.07218 2.10910 2.10789 2.06619 2.11344 2.09004 2.07971 2.10737 2.07808 2.09774 2.07346 2.10431 2.10542 2.07993 2.10306 2.10019 2.08272 2.08047 2.12000 1.01181 -1.10469 3.11681 -1.01462 -3.12011 1.10112 3.10517 3.09651 -1.10647 0.97990 1.00121 -1.10971 3.09261 -3.07021 1.10205 -0.97882 -1.00451 -3.09423 1.10770 3.05851 0.96880 -1.11246 1.34090 -0.81116 -2.87555 -2.75314 1.37799 -0.68640 3.13803 -0.00397 -1.01387 1.10510 -3.06060 1.11779 -3.04643 -0.92894 -3.11267 -0.99370 1.12380 1.02002 3.06671 -1.09783 3.10573 -1.13076 0.98788 -1.11977 0.92692 3.04556 3.07153 0.99865 -1.14098 -1.02998 -3.10286 1.04069 1.00152 -1.07136 3.07219 3.13818 -0.00301 -0.00292 3.13907 -3.14120 0.00000 -0.00008 3.14112 3.14127 -0.00034 0.00017 -3.14144 -0.00010 3.14136 -3.14130 0.00016 -0.00007 3.14148 3.14154 -0.00010 -3.14115 0.00020 0.00058 -3.14125 3.14123 -0.00012 -0.00031 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000033 0.008274 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.526919e-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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 9 10 5 11 6 7 8 13 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 18 34 18 35 1.9628 1.4718 1.4725 1.4555 1.48 1.488 1.4871 1.4816 1.3169 1.5376 1.1198 1.1054 1.5371 1.1063 1.1194 1.5358 1.1176 1.1057 1.1115 1.1026 1.1026 1.1115 1.1048 1.1056 1.4691 1.4217 1.4248 1.1023 1.4116 1.0965 1.4074 1.0944 1.4097 1.0936 1.414 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 5 6 6 7 3 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 2 2 2 6 6 25 2 2 2 7 7 27 3 3 3 8 8 29 13 13 14 5 5 12 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 7 8 8 13 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 14 15 15 12 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 109.4488 108.5686 109.9768 113.2516 112.4184 109.9175 109.9723 111.12 109.6728 109.1064 109.0045 107.9139 109.9343 108.9295 111.6213 109.3017 108.9339 108.0748 111.0313 112.5638 108.3064 109.624 107.9939 107.1335 111.2545 109.708 105.5467 109.474 111.0995 109.6895 111.1659 105.5687 109.7015 111.1516 109.4825 109.7025 105.5512 109.917 108.7942 110.48 112.778 109.2369 119.031 122.236 118.733 120.8372 120.7951 118.3676 121.0825 119.7665 119.151 120.7375 119.0946 120.168 118.8224 120.55 120.6277 119.1877 120.4796 120.3326 119.3435 119.2195 121.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 10 10 10 9 9 9 11 5 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 14 14 15 15 13 13 15 15 13 13 14 14 12 12 32 32 12 12 33 33 14 14 34 34 15 15 35 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 5 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 25 26 7 27 28 13 8 29 30 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 12 31 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 5 31 5 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 58.0161 -63.2692 178.6229 -58.1561 -178.7903 63.0775 177.9544 177.3668 -63.4822 56.0873 57.3566 -63.5559 177.217 -175.9279 63.1597 -56.0675 -57.5226 -177.2644 63.4768 175.2953 55.5536 -63.7052 76.7957 -46.5305 -164.792 -157.7891 78.8847 -39.3768 179.8153 -0.2554 -58.1207 63.3014 -175.4006 63.9945 -174.5835 -53.2855 -178.3863 -56.9642 64.3338 58.4331 175.7173 -62.9288 177.9481 -64.7677 56.5862 -64.168 53.1163 174.4701 175.8591 57.0823 -65.4846 -59.1434 -177.9202 59.5129 57.2582 -61.5186 175.9145 179.9905 0.0594 0.0175 180.0864 -180.0004 -0.0187 -0.0264 179.9553 180.0058 0.0013 0.0327 -179.9718 -0.0001 179.9925 -179.9819 0.0107 -0.0125 179.994 179.9921 -0.0014 -179.9718 0.0213 0.0356 -179.9713 179.978 -0.0151 -0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.0552999999998 AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.027195 0.000000 8.220533 6.398724 0.000000 11.578749 2.846264 3.684932 0.000000 6.910848 7.355011 1.401012 4.736210 0.000000 11.628847 2.425986 4.190500 1.469397 5.019986 0.000000 12.901896 2.426371 4.802966 1.469490 6.002404 2.408022 0.000000 10.540703 4.196840 2.391970 1.461417 3.629981 2.412417 2.412468 0.000000 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.21246 0.79282 0.99694 1.32332 1.35579 0.20430 0.48370 0.54243 0.00988 0.02474 0.01982 1.13229 0.85947 0.94223 0.88005 1.14660 1.08474 1.21866 0.33764 0.24065 0.38057 1.13242 0.85919 0.95568 0.92988 0.93183 1.14326 1.32743 0.15116 0.34859 0.45809 1.15937 0.83088 0.83216 0.74516 0.90465 0.94494 1.17664 0.06074 0.08415 0.32783 1.16009 0.82986 0.92345 0.79510 0.83490 1.07818 0.89594 -0.04474 0.20994 0.27810 1.17425 0.81418 0.73410 0.59917 0.92695 0.86211 0.87984 0.12057 0.08971 0.15386 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AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.524789 0.000000 8.417832 6.603834 0.000000 11.846670 2.909426 3.735166 0.000000 7.045002 7.664985 1.455472 4.865296 0.000000 12.196295 2.484235 4.443755 1.488043 5.402434 0.000000 13.117706 2.483023 4.829181 1.487080 6.095346 2.436732 0.000000 10.748719 4.314508 2.401661 1.481576 3.703837 2.479919 2.467174 0.000000 13.392716 1.471838 5.845926 2.478227 6.726304 1.537626 2.867004 3.823109 0.000000 14.223353 1.472485 6.138385 2.476447 7.285083 2.867336 1.537115 3.813846 2.403696 0.000000 9.369176 5.296244 1.480038 2.487350 2.383453 3.145480 3.788496 1.535794 4.451845 4.919215 0.000000 4.788005 10.086162 3.674081 7.281499 2.423971 7.787935 8.465304 6.057419 9.115858 9.691138 4.805884 0.000000 6.256629 8.820007 2.271211 5.971637 1.316860 6.566802 7.089182 4.672796 7.947917 8.377005 3.551839 1.469078 0.000000 4.243087 11.306852 4.751444 8.462621 3.696819 9.021249 9.557082 7.149781 10.398589 10.858515 6.031552 1.421699 2.491291 0.000000 4.243619 10.285187 4.347336 7.613472 2.905048 7.980758 8.915838 6.576076 9.181737 9.992124 5.147944 1.424785 2.534004 2.449241 0.000000 2.924322 12.547878 6.066993 9.732600 4.888205 10.234088 10.876410 8.467719 11.572306 12.134354 7.266172 2.466953 3.796826 1.411561 2.835671 0.000000 2.926013 11.625765 5.748687 8.994845 4.311189 9.319731 10.309427 7.981339 10.481514 11.356497 6.541721 2.461833 3.819106 2.827813 1.407413 2.462856 0.000000 1.962814 12.675696 6.465671 9.950848 5.114324 10.349626 11.197370 8.813599 11.592655 12.343039 7.465425 2.825196 4.293850 2.428636 2.433326 1.409675 1.413966 0.000000 12.575385 2.769637 4.738757 2.160788 5.792242 1.119789 2.739000 2.791543 2.178395 3.304159 3.670346 8.107489 6.843323 9.257066 8.417382 10.502675 9.761578 10.711443 0.000000 11.374574 3.427920 4.114255 2.131593 4.825653 1.105405 3.398714 2.707925 2.166380 3.857178 2.804593 7.141761 6.040138 8.427864 7.197618 9.566778 8.491825 9.577774 1.799256 0.000000 13.023082 3.430485 4.798064 2.121991 6.081435 3.393788 1.106346 2.676286 3.856153 2.170472 3.939601 8.362644 6.979302 9.386324 8.890897 10.715844 10.277369 11.099936 3.753112 4.231735 0.000000 13.524194 2.766617 5.128201 2.165893 6.483639 2.745352 1.119367 2.787474 3.304914 2.175383 4.269558 8.801033 7.379409 9.814527 9.361024 11.169338 10.765897 11.582054 2.571519 3.763059 1.801509 0.000000 10.906863 4.607331 2.632148 2.171397 3.971271 2.689278 2.923393 1.117648 4.157978 4.310896 2.181913 6.192206 4.784817 7.187349 6.822825 8.529506 8.217853 8.965171 2.540231 2.926716 3.285723 2.808449 0.000000 10.902767 4.814585 2.586278 2.108742 3.956738 3.402890 2.549825 1.105717 4.581597 3.996359 2.151847 6.168410 4.746355 7.147320 6.826154 8.499148 8.224303 8.955354 3.694180 3.758564 2.288630 2.887294 1.788820 0.000000 13.157520 2.122509 5.938770 2.752501 6.672864 2.176970 3.281652 4.108857 1.111479 2.679002 4.471219 9.032402 7.947240 10.365547 8.973456 11.482620 10.231627 11.405597 3.098322 2.478052 4.075239 3.994855 4.680684 4.800597 0.000000 13.833104 2.062007 6.551614 3.442286 7.350548 2.191020 3.849132 4.657002 1.102572 3.331964 5.193157 9.682189 8.570374 10.973017 9.681139 12.107995 10.939554 12.076152 2.484204 2.546355 4.888885 4.090449 4.818299 5.510090 1.810204 0.000000 15.186551 2.062851 6.995736 3.441216 8.212517 3.851102 2.191221 4.645545 3.332027 1.102568 5.871598 10.596318 9.244530 11.711821 10.969515 13.016679 12.344557 13.288779 4.092197 4.890666 2.554457 2.480545 5.045060 4.667549 3.665819 4.113055 0.000000 14.021977 2.123014 6.231583 2.747809 7.247737 3.278110 2.176655 4.096942 2.677467 1.111511 4.945975 9.625276 8.384903 10.836370 9.820162 12.061194 11.147245 12.185077 3.991250 4.073262 2.480350 3.096019 4.818067 4.226042 2.470164 3.665497 1.810372 0.000000 9.350342 5.426895 2.127206 2.729505 2.661680 3.558776 3.963214 2.183212 4.596659 4.909610 1.104755 4.972600 3.859853 6.244938 5.151353 7.405597 6.499446 7.496363 4.317852 3.235147 3.956140 4.680081 3.104229 2.502845 4.355616 5.429249 5.879953 4.690333 0.000000 9.262937 5.311573 2.113565 2.830075 2.583856 2.935945 4.274202 2.212629 4.232865 5.236297 1.105581 4.909318 3.819502 6.204352 5.048749 7.351567 6.395431 7.414963 3.433513 2.245305 4.660137 4.692650 2.555440 3.098139 4.275530 4.779383 6.254062 5.293030 1.802118 0.000000 6.829942 8.971061 2.414111 6.102144 2.106023 6.800349 7.053389 4.686953 8.240814 8.446391 3.875447 2.216277 1.102250 2.696587 3.508369 4.106149 4.677103 4.897589 6.954368 6.420936 6.867164 7.222484 4.661886 4.592649 8.344595 8.899657 9.225113 8.550172 4.306260 4.308059 0.000000 5.092765 11.376980 4.782320 8.509311 4.012686 9.146680 9.484087 7.114843 10.577119 10.864526 6.185551 2.184363 2.699573 1.096507 3.445730 2.168576 3.924310 3.420508 9.293880 8.660440 9.257973 9.650944 7.062749 7.003058 10.626774 11.185392 11.648734 10.917656 6.489237 6.475371 2.436894 0.000000 5.099956 9.488361 4.027322 6.926815 2.594319 7.215328 8.288213 6.038825 8.328460 9.258821 4.536959 2.178099 2.755472 3.438695 1.094394 3.930040 2.174071 3.429471 7.734537 6.379994 8.331430 8.801468 6.374715 6.395089 8.058106 8.804926 10.273169 9.038742 4.455383 4.325634 3.846139 4.347822 0.000000 3.028201 13.481290 6.932206 10.642292 5.846381 11.176820 11.731779 9.329198 12.546280 13.034445 8.202383 3.458398 4.671581 2.181227 3.929264 1.093603 3.453221 2.180351 11.396738 10.544447 11.532716 11.977227 9.339142 9.299751 12.489743 13.090165 13.883665 12.990368 8.372251 8.330249 4.790666 2.501600 5.023640 0.000000 3.023927 11.936849 6.440146 9.431265 4.984689 9.666026 10.794988 8.543471 10.724483 11.736294 7.048215 3.454780 4.707700 3.921578 2.176897 3.450706 1.093794 2.181238 10.171483 8.773451 10.810215 11.311360 8.837075 8.857846 10.397095 11.130183 12.758591 11.462719 6.921039 6.799716 5.644346 5.018061 2.512196 4.352625 0.000000 1.5515124 0.0585328 0.0570111 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= 200 200 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 7998 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 199 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -777.564614403144 -777.619158639152 -0.054544236008 -777.747595755908 -0.128437116756 -777.401061471854 0.346534284054 -777.758849493622 -0.357788021768 -777.801357246755 -0.042507753133 -777.801740766303 -0.000383519548 -777.801794968869 -0.000054202566 -777.801808153970 -0.000013185101 -777.801809035019 -0.000000881049 -777.801809197652 -0.000000162633 -777.801809206975 -0.000000009323 -777.801809207740 -0.000000000765 -777.801809207786 -0.000000000046 -777.801809207781 0.000000000005 -777.801809208 15 7.664419135264e+02 -4.155258235984e+03 1.437527013483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794855. IVT= 160305 IEndB= 160305 NGot= 4160749568 MDV= 3890993454 LenX= 3890993454 LenY= 3890946788 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.54914831e-01 -5.46099234e-01 -6.71780514e-04 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 35 8 8 7 7 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 0.024612018 0.009284086 0.001392844 -0.026977596 0.006783334 -0.018208503 -0.007840919 -0.031341517 -0.005496303 0.006762603 0.001891669 0.007997602 0.008117836 0.017213067 0.004128556 -0.006678994 0.012901374 0.008568198 -0.003215883 0.002983687 0.010267546 0.008391348 -0.003702691 0.006792519 0.008587360 0.006626990 -0.006073585 -0.002333507 -0.014099475 0.004965529 -0.015558171 0.013592000 0.004167195 -0.044572222 -0.010895748 -0.000888817 0.030273983 -0.017930844 -0.006300437 0.012747228 -0.009564465 -0.003199555 0.010213701 0.023444672 0.005964048 0.011081086 -0.011953384 -0.003864724 -0.003377787 0.014765993 0.004177517 -0.008384983 -0.005302065 -0.001023518 -0.000909588 -0.002464874 -0.013761835 0.008132413 0.000580134 0.001606011 0.003040790 -0.004791082 0.004560472 -0.003950176 -0.006129787 -0.011937311 0.000623667 -0.003907408 -0.013853490 -0.001575860 -0.003369863 0.005245542 0.005174057 0.002307808 0.009876505 -0.002974616 0.002885611 -0.005116723 -0.005726030 -0.001644867 -0.003012318 0.004295911 0.001284493 0.010304750 -0.002622493 0.003811842 0.005548088 -0.002895900 0.007812521 -0.002765729 -0.001996500 0.001904212 0.000684951 -0.002116123 -0.005589627 -0.001443478 -0.006454538 -0.000404567 0.000212729 0.005295715 -0.001646852 -0.000690596 0.002812169 0.004665625 0.001176320 0.044572222 0.010274096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.820689275816 -777.820730949673 -0.000041673856 -777.820730666385 0.000000283288 -777.820731215001 -0.000000548616 -777.820731587440 -0.000000372439 -777.820731605275 -0.000000017835 -777.820731606035 -0.000000000760 -777.820731606232 -0.000000000197 -777.820731606245 -0.000000000013 -777.820731606 9 7.652068677167e+02 -4.105738540834e+03 1.413621147941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794855. IVT= 160305 IEndB= 160305 NGot= 4160749568 MDV= 3890993454 LenX= 3890993454 LenY= 3890946788 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= 23220 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809502 -18.760071 -14.056486 -14.001813 -9.972158 -9.948437 -9.946299 -9.941555 -9.941044 -9.938545 -9.930528 -9.930121 -9.929716 -9.929567 -9.926596 -9.926566 -9.924639 -0.988422 -0.933868 -0.847439 -0.820792 -0.800928 -0.755392 -0.702081 -0.699379 -0.697328 -0.676110 -0.617153 -0.590092 -0.581159 -0.569332 -0.546330 -0.523336 -0.507018 -0.477441 -0.467323 -0.442625 -0.440281 -0.424524 -0.423023 -0.419740 -0.416793 -0.412842 -0.395997 -0.395404 -0.384176 -0.367401 -0.366274 -0.355580 -0.350626 -0.342165 -0.333998 -0.328537 -0.324698 -0.321193 -0.317651 -0.303036 -0.285315 -0.259847 -0.258629 -0.248032 -0.242945 -0.238922 -0.205467 -0.202214 -0.176134 -0.091925 -0.057671 -0.051442 -0.012582 0.013668 0.041235 0.049147 0.050959 0.055928 0.069841 0.085164 0.090274 0.092573 0.097337 0.101458 0.106836 0.116679 0.125336 0.128779 0.134577 0.141274 0.147007 0.150086 0.150890 0.160821 0.163872 0.167686 0.178631 0.182023 0.191081 0.196574 0.199849 0.202822 0.206248 0.210416 0.218091 0.222071 0.230349 0.240015 0.248865 0.254180 0.276767 0.285569 0.296681 0.300288 0.307617 0.314598 0.318359 0.320825 0.327038 0.328121 0.337853 0.339341 0.343661 0.346961 0.362111 0.363923 0.371066 0.373185 0.376326 0.380825 0.388485 0.390152 0.399269 0.412167 0.416411 0.418266 0.426302 0.427866 0.443695 0.448932 0.461137 0.469525 0.477321 0.482976 0.485895 0.499866 0.513292 0.540938 0.566130 0.592066 0.600695 0.617360 0.637447 0.652643 0.668052 0.683094 0.719354 0.733613 0.746668 0.759685 0.784524 0.803611 0.837916 0.848635 0.875076 0.897695 0.903460 0.909451 0.917911 0.926452 0.942633 0.950146 0.960208 0.979903 0.986109 0.992418 1.015785 1.036320 1.042487 1.052078 1.082521 1.108593 1.116328 1.121132 1.128703 1.136728 1.158596 1.183711 1.192869 1.202545 1.223165 1.245993 1.301820 1.337015 1.429523 1.450128 1.476768 1.514695 1.704775 1.747099 7.422106 22.258747 22.456721 22.485349 22.525776 22.547733 22.548185 22.567735 22.591052 22.625111 22.638779 22.646313 22.683528 22.755489 31.469382 31.523224 41.499114 41.521312 29.117298 29.118331 22.047309 22.049711 15.957553 15.957950 15.952805 15.958507 15.958473 15.955134 15.954938 15.957546 15.954872 15.954990 15.957130 15.957967 15.954638 2.453341 2.388206 1.823325 1.798440 1.607282 1.006320 1.495954 1.593574 1.512858 1.670434 1.745722 1.538882 1.560494 1.559349 1.552217 1.449401 1.328848 1.425741 1.171810 1.345664 1.147117 1.366616 1.300598 1.356806 1.235387 1.372635 1.335576 1.278359 1.294851 1.464024 1.132460 1.285411 1.677333 1.294220 1.471245 1.425276 1.351385 1.312374 1.168205 1.427273 1.095158 0.757954 2.037612 1.140442 1.295276 2.052726 2.166388 1.867241 1.700470 1.685961 1.393115 1.432446 1.622556 2.705883 0.301753 2.100917 0.272510 0.359251 1.651077 1.165421 1.624251 1.310964 1.173311 1.323624 1.527165 1.377678 1.355244 1.471176 1.369335 1.264578 1.230867 1.354821 1.376446 1.174422 1.540046 1.418052 1.381967 1.367839 1.513559 1.459485 1.357693 1.178360 1.167878 1.378327 1.343587 1.576109 1.334130 1.665321 1.166659 1.327509 1.333441 1.359345 1.450396 1.346304 1.576449 1.467515 1.585983 2.217960 1.847707 1.734816 1.520819 1.864749 1.833666 1.589942 1.802921 1.522655 1.528556 1.948965 2.242845 1.885895 1.608766 1.543772 1.742555 1.925030 2.407494 1.905250 1.842455 2.175191 2.260240 2.257204 1.064196 1.971332 1.944384 1.489708 2.121555 2.161132 1.844326 2.251692 2.139264 2.160207 3.031803 2.593278 1.962841 2.213353 2.246613 2.282309 2.237050 2.198041 2.478530 2.382505 2.378958 2.583777 2.738148 2.708442 2.870737 2.862406 2.911241 2.862738 2.896976 2.971374 2.996679 2.752720 2.902754 3.004052 2.916066 3.001332 2.758003 3.048399 2.639406 2.622621 2.738079 2.672176 2.627427 2.749037 2.693654 2.671161 2.813053 2.654473 2.780785 2.680258 2.692189 2.645048 3.021264 2.961156 2.985188 3.793618 3.120729 3.675033 5.180515 5.004128 3.343527 57.405892 57.403348 57.406422 57.407258 57.408423 57.411053 57.400764 57.375045 57.385526 57.387658 57.389758 57.396940 57.380866 80.066388 80.072696 105.844993 105.847489 7.652068677167D+02 PT2203.700S 2017-05-10T10:16:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O N N 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 0.033783 -0.222893 -0.237530 -0.066531 0.039194 -0.354755 -0.360846 -0.379952 -0.344276 -0.332918 -0.316541 0.459803 -0.377218 -0.382418 -0.367655 -0.174702 -0.173327 -0.241774 0.199558 0.213086 0.219147 0.197635 0.194871 0.233936 0.196589 0.219067 0.218777 0.197205 0.224891 0.220797 0.238549 0.244160 0.277205 0.252747 0.252336 0.00000 -9.94844 -9.94630 -9.94155 -9.94104 -9.93855 -9.93053 -9.93012 -9.92972 -9.92957 -9.92660 -9.92657 -9.92464 -0.98842 -0.93387 -0.84744 -0.82079 -0.80093 -0.75539 -0.70208 -0.69938 -0.69733 -0.67611 -0.61715 -0.59009 -0.58116 -0.56933 -0.54633 -0.52334 -0.50702 -0.47744 -0.46732 -0.44262 -0.44028 -0.42452 -0.42302 -0.41974 -0.41679 -0.41284 -0.39600 -0.39540 -0.38418 -0.36740 -0.36627 -0.35558 -0.35063 -0.34217 -0.33400 -0.32854 -0.32470 -0.32119 -0.31765 -0.30304 -0.28532 -0.25985 -0.25863 -0.24803 -0.24294 -0.23892 -0.20547 -0.20221 -0.17613 -0.09192 -0.05767 -0.05144 -0.01258 0.01367 0.04123 0.04915 0.05096 0.05593 0.06984 0.08516 0.09027 0.09257 0.09734 0.10146 0.10684 0.11668 0.12534 0.12878 0.13458 0.14127 0.14701 0.15009 0.15089 0.16082 0.16387 0.16769 0.17863 0.18202 0.19108 0.19657 0.19985 0.20282 0.20625 0.21042 0.21809 0.22207 0.23035 0.24001 0.24887 0.25418 0.27677 0.28557 0.29668 0.30029 0.30762 0.31460 0.31836 0.32082 0.32704 0.32812 0.33785 0.33934 0.34366 0.34696 0.36211 0.36392 0.37107 0.37318 0.37633 0.38082 0.38848 0.39015 0.39927 0.41217 0.41641 0.41827 0.42630 0.42787 0.44370 0.44893 0.46114 0.46953 0.47732 0.48298 0.48589 0.49987 0.51329 0.54094 0.56613 0.59207 0.60070 0.61736 0.63745 0.65264 0.66805 0.68309 0.71935 0.73361 0.74667 0.75969 0.78452 0.80361 0.83792 0.84863 0.87508 0.89770 0.90346 0.90945 0.91791 0.92645 0.94263 0.95015 0.96021 0.97990 0.98611 0.99242 1.01578 1.03632 1.04249 1.05208 1.08252 1.10859 1.11633 1.12113 1.12870 1.13673 1.15860 1.18371 1.19287 1.20254 1.22317 1.24599 1.30182 1.33702 1.42952 1.45013 1.47677 1.51470 1.70477 1.74710 7.42211 22.25875 22.45672 22.48535 22.52578 22.54773 22.54818 22.56773 22.59105 22.62511 22.63878 22.64631 22.68353 22.75549 31.46938 31.52322 41.49911 41.52131 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 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0.01084 -0.00022 0.00370 0.00019 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.21436 0.78422 0.98037 1.32690 1.35194 0.21501 0.50411 0.55125 0.00960 0.02534 0.02106 1.13243 0.85935 0.95024 0.90157 1.11418 1.07772 1.20850 0.35629 0.26556 0.38013 1.13256 0.85911 0.96339 0.94397 0.90590 1.12932 1.31254 0.18244 0.36683 0.46499 1.15941 0.83091 0.83025 0.75303 0.90100 0.95900 1.14636 0.07936 0.12509 0.31736 1.16022 0.82978 0.92885 0.82110 0.80938 1.06514 0.88449 -0.02161 0.23323 0.28186 1.17433 0.81420 0.73390 0.61058 0.91236 0.86041 0.86359 0.11324 0.10877 0.14590 1.17434 0.81421 0.73465 0.60588 0.83183 0.86627 0.93526 0.06240 0.12863 0.19465 1.17432 0.81419 0.73311 0.62907 0.81133 0.88773 0.93965 0.03335 0.12078 0.21338 1.17441 0.81415 0.74434 0.61463 0.78450 0.84727 0.95511 0.07575 0.12162 0.18755 1.17441 0.81415 0.74436 0.61285 0.92226 0.82015 0.84406 0.15126 0.10348 0.12841 1.17444 0.81409 0.75291 0.59794 0.75384 0.85957 0.96336 0.05034 0.10742 0.20154 1.17437 0.81403 0.75944 0.40518 0.90216 0.90944 0.79342 -0.12322 -0.24698 0.17477 1.17437 0.81407 0.77083 0.51350 0.89321 0.92423 0.78500 0.05020 0.20381 0.22003 1.17440 0.81405 0.75443 0.55324 0.91182 0.92309 0.77159 0.04811 0.17468 0.24293 1.17439 0.81404 0.75493 0.55953 0.93661 0.90977 0.76190 0.12766 0.10358 0.21343 1.17439 0.81410 0.75583 0.51689 0.93751 0.89807 0.78037 0.07131 0.02712 0.20538 1.17439 0.81408 0.75584 0.52094 0.90373 0.93076 0.77974 -0.08968 0.16544 0.22106 1.17455 0.81402 0.75172 0.65247 0.77622 0.91715 0.82353 -0.00820 0.05587 0.25077 0.50883 0.29633 0.51529 0.27954 0.51391 0.27248 0.50951 0.29665 0.51037 0.29082 0.51369 0.26568 0.51192 0.29434 0.51562 0.26841 0.51568 0.26903 0.51192 0.29403 0.51282 0.26154 0.51622 0.27187 0.50872 0.24765 0.51394 0.25097 0.51118 0.21728 0.51213 0.23459 0.51202 0.23584 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 Br O O N N 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 0.015834 -0.245962 -0.261056 -0.101764 0.007571 -0.337265 -0.348102 -0.356908 -0.319327 -0.315378 -0.275454 0.437396 -0.349249 -0.368325 -0.355827 -0.180991 -0.176296 -0.208097 0.194845 0.205167 0.213619 0.193843 0.198811 0.220631 0.193743 0.215971 0.215290 0.194052 0.225643 0.211911 0.243627 0.235084 0.271548 0.253281 0.252136 0.00000 -1.75830954e-01 -5.49429439e-01 -7.55902248e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4469 -1.3965 -0.1921 1.4788 -141.4404 -106.5360 -118.0309 -0.7095 -4.6441 0.8167 -19.4380 15.4664 3.9715 -0.7095 -4.6441 0.8167 -101.6075 -25.4000 -13.6354 -51.1923 -96.8171 12.5594 -81.6465 -8.2507 -6.1684 22.7133 -19590.4662 -791.1610 -286.0785 24.8337 -444.8497 -215.2223 -17.3629 -133.8076 -28.7963 -2831.2957 -2982.3089 -182.9830 4.7665 -36.6180 -62.7175 0 -777.8207316 9.888E-9 6.173E-5 -14.4516479,11.4989086,2.9527393,-0.5274627,-3.4527643,0.6072053 C01 [X(C13H17Br1N2O2)] -0.175831 -0.5494294 -0.0755902 @ 0.000020094 0.000017905 0.000004864 -0.000057029 0.000056608 -0.000020294 0.000028863 -0.000044641 -0.000040919 0.000007263 0.000052165 -0.000047633 -0.000067901 0.000068405 0.000035542 -0.000056402 -0.000044952 -0.000007096 -0.000135046 -0.000036724 -0.000021540 -0.000005768 -0.000034476 0.000004529 0.000088331 0.000107000 0.000010491 0.000090375 -0.000160642 0.000150298 -0.000184579 0.000022969 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AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043755 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0552999999998 0 1 AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31854.inp" -scrdir="/scratch/" chk=000043755-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 000043755 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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| 0.000271 0.000072 0.089648 0.029100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.666373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.0897822150 215 495 215 66 66 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 35 35 35 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 0 296.0552999999998 AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.524789 0.000000 8.417832 6.603834 0.000000 11.846671 2.909426 3.735166 0.000000 7.045002 7.664985 1.455472 4.865296 0.000000 12.196295 2.484235 4.443755 1.488044 5.402434 0.000000 13.117706 2.483024 4.829182 1.487080 6.095347 2.436733 0.000000 10.748719 4.314509 2.401661 1.481576 3.703837 2.479919 2.467175 0.000000 13.392716 1.471838 5.845926 2.478227 6.726304 1.537626 2.867004 3.823109 0.000000 14.223352 1.472485 6.138384 2.476446 7.285082 2.867335 1.537114 3.813845 2.403696 0.000000 9.369176 5.296244 1.480039 2.487350 2.383453 3.145480 3.788497 1.535794 4.451844 4.919215 0.000000 4.788005 10.086162 3.674082 7.281500 2.423972 7.787935 8.465304 6.057420 9.115859 9.691138 4.805884 0.000000 6.256629 8.820007 2.271211 5.971637 1.316859 6.566801 7.089182 4.672796 7.947916 8.377004 3.551839 1.469079 0.000000 4.243086 11.306853 4.751445 8.462621 3.696820 9.021249 9.557083 7.149781 10.398589 10.858515 6.031552 1.421699 2.491292 0.000000 4.243619 10.285187 4.347336 7.613472 2.905049 7.980757 8.915839 6.576076 9.181737 9.992123 5.147943 1.424785 2.534004 2.449241 0.000000 2.924322 12.547879 6.066994 9.732601 4.888206 10.234088 10.876411 8.467720 11.572307 12.134354 7.266173 2.466953 3.796827 1.411561 2.835671 0.000000 2.926013 11.625765 5.748687 8.994845 4.311189 9.319731 10.309427 7.981338 10.481513 11.356496 6.541720 2.461832 3.819105 2.827812 1.407412 2.462857 0.000000 1.962813 12.675697 6.465672 9.950849 5.114324 10.349626 11.197371 8.813600 11.592656 12.343039 7.465425 2.825196 4.293851 2.428637 2.433327 1.409675 1.413966 0.000000 12.575385 2.769638 4.738757 2.160788 5.792242 1.119788 2.739000 2.791543 2.178395 3.304159 3.670347 8.107490 6.843323 9.257067 8.417382 10.502676 9.761577 10.711443 0.000000 11.374574 3.427921 4.114254 2.131594 4.825652 1.105405 3.398715 2.707925 2.166380 3.857178 2.804592 7.141761 6.040137 8.427864 7.197618 9.566778 8.491824 9.577774 1.799256 0.000000 13.023081 3.430486 4.798064 2.121991 6.081434 3.393789 1.106346 2.676286 3.856153 2.170473 3.939601 8.362644 6.979301 9.386324 8.890896 10.715844 10.277368 11.099936 3.753112 4.231736 0.000000 13.524194 2.766618 5.128201 2.165892 6.483639 2.745352 1.119366 2.787473 3.304914 2.175383 4.269558 8.801033 7.379408 9.814527 9.361024 11.169338 10.765897 11.582054 2.571519 3.763059 1.801509 0.000000 10.906863 4.607331 2.632148 2.171398 3.971271 2.689278 2.923393 1.117648 4.157978 4.310895 2.181914 6.192207 4.784817 7.187349 6.822825 8.529507 8.217853 8.965171 2.540231 2.926717 3.285723 2.808448 0.000000 10.902767 4.814585 2.586278 2.108741 3.956738 3.402890 2.549825 1.105717 4.581596 3.996358 2.151847 6.168410 4.746354 7.147320 6.826154 8.499149 8.224303 8.955355 3.694180 3.758563 2.288629 2.887294 1.788820 0.000000 13.157521 2.122509 5.938770 2.752501 6.672864 2.176970 3.281652 4.108857 1.111479 2.679002 4.471219 9.032402 7.947240 10.365547 8.973456 11.482620 10.231627 11.405598 3.098322 2.478052 4.075240 3.994855 4.680684 4.800597 0.000000 13.833103 2.062006 6.551614 3.442286 7.350547 2.191020 3.849132 4.657001 1.102572 3.331963 5.193157 9.682189 8.570373 10.973017 9.681139 12.107996 10.939553 12.076153 2.484203 2.546355 4.888886 4.090449 4.818299 5.510089 1.810204 0.000000 15.186550 2.062851 6.995735 3.441215 8.212516 3.851102 2.191221 4.645545 3.332027 1.102569 5.871598 10.596318 9.244529 11.711820 10.969515 13.016680 12.344556 13.288779 4.092197 4.890666 2.554457 2.480545 5.045060 4.667549 3.665820 4.113055 0.000000 14.021977 2.123014 6.231583 2.747809 7.247736 3.278110 2.176654 4.096941 2.677467 1.111511 4.945975 9.625276 8.384902 10.836370 9.820161 12.061194 11.147245 12.185077 3.991250 4.073262 2.480350 3.096018 4.818067 4.226042 2.470164 3.665496 1.810372 0.000000 9.350343 5.426895 2.127206 2.729505 2.661680 3.558776 3.963215 2.183212 4.596658 4.909610 1.104754 4.972601 3.859853 6.244938 5.151354 7.405598 6.499446 7.496364 4.317852 3.235147 3.956140 4.680081 3.104230 2.502845 4.355616 5.429248 5.879952 4.690333 0.000000 9.262937 5.311574 2.113565 2.830075 2.583856 2.935944 4.274202 2.212629 4.232864 5.236296 1.105581 4.909318 3.819502 6.204352 5.048749 7.351568 6.395431 7.414964 3.433513 2.245304 4.660136 4.692649 2.555440 3.098139 4.275530 4.779383 6.254061 5.293030 1.802118 0.000000 6.829941 8.971062 2.414112 6.102144 2.106023 6.800350 7.053389 4.686954 8.240814 8.446390 3.875448 2.216276 1.102250 2.696586 3.508368 4.106149 4.677102 4.897589 6.954369 6.420936 6.867164 7.222484 4.661887 4.592649 8.344596 8.899657 9.225113 8.550172 4.306260 4.308059 0.000000 5.092765 11.376980 4.782320 8.509311 4.012686 9.146680 9.484087 7.114843 10.577118 10.864526 6.185551 2.184362 2.699573 1.096506 3.445730 2.168576 3.924309 3.420508 9.293880 8.660439 9.257973 9.650943 7.062749 7.003058 10.626774 11.185391 11.648734 10.917656 6.489238 6.475371 2.436893 0.000000 5.099956 9.488362 4.027322 6.926816 2.594320 7.215329 8.288214 6.038825 8.328460 9.258821 4.536959 2.178099 2.755472 3.438695 1.094394 3.930040 2.174071 3.429471 7.734538 6.379994 8.331430 8.801468 6.374716 6.395090 8.058106 8.804926 10.273169 9.038742 4.455384 4.325635 3.846139 4.347821 0.000000 3.028201 13.481291 6.932207 10.642293 5.846382 11.176820 11.731779 9.329198 12.546280 13.034444 8.202384 3.458398 4.671582 2.181227 3.929264 1.093603 3.453221 2.180351 11.396739 10.544447 11.532716 11.977226 9.339142 9.299752 12.489744 13.090165 13.883665 12.990369 8.372252 8.330249 4.790666 2.501600 5.023640 0.000000 3.023927 11.936849 6.440145 9.431265 4.984689 9.666026 10.794988 8.543470 10.724483 11.736293 7.048215 3.454779 4.707699 3.921577 2.176897 3.450706 1.093794 2.181237 10.171483 8.773450 10.810214 11.311359 8.837075 8.857845 10.397095 11.130182 12.758591 11.462718 6.921039 6.799715 5.644345 5.018060 2.512195 4.352625 0.000000 C13H17BrN2O2 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 0 296.0552999999998 AuxInfo=1/0/N:14,15,16,17,6,7,8,9,10,11,13,12,18,1,5,4,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.2/rA:35BrOONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s2s6;s2s7;s3s8;;s5s12;s12;s12;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5515124 0.0585328 0.0570111 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= 10011 NPrTT= 50184 LenC2= 7998 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 199 199 199 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -777.608340029632 -777.649598886363 -0.041258856731 -777.759502481636 -0.109903595273 -777.398694730208 0.360807751428 -777.777482890257 -0.378788160048 -777.819627245738 -0.042144355481 -777.820438859947 -0.000811614210 -777.820544258482 -0.000105398535 -777.820562983836 -0.000018725354 -777.820565011675 -0.000002027840 -777.820565220196 -0.000000208521 -777.820565236292 -0.000000016096 -777.820565237454 -0.000000001161 -777.820565237564 -0.000000000110 -777.820565237547 0.000000000017 -777.820565237541 0.000000000006 -777.820565238 16 7.652076770567e+02 -4.105739607308e+03 1.413621582798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274795211. IVT= 160661 IEndB= 160661 NGot= 4160749568 MDV= 3890993098 LenX= 3890993098 LenY= 3890946432 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748999 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274645113. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 9.83D-15 1.00D-09 XBig12= 7.60D+02 2.09D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.83D-15 1.00D-09 XBig12= 3.03D+02 4.02D+00. 105 vectors produced by pass 2 Test12= 9.83D-15 1.00D-09 XBig12= 1.05D+00 1.97D-01. 105 vectors produced by pass 3 Test12= 9.83D-15 1.00D-09 XBig12= 9.10D-04 4.22D-03. 69 vectors produced by pass 4 Test12= 9.83D-15 1.00D-09 XBig12= 1.10D-07 9.03D-05. 8 vectors produced by pass 5 Test12= 9.83D-15 1.00D-09 XBig12= 9.59D-12 4.52D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.00D-09 XBig12= 1.70D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.303 11.408 156.830 2.416 -5.312 100.645 544.819 16.935 294.084 1.592 -19.292 162.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.300S 2017-05-10T10:20:08.000+02:00 -18.80950 -18.76005 -14.05648 -14.00180 -9.97215 -9.94844 -9.94630 -9.94153 -9.94103 -9.93854 -9.93052 -9.93011 -9.92971 -9.92956 -9.92658 -9.92655 -9.92463 -0.98842 -0.93385 -0.84743 -0.82079 -0.80093 -0.75539 -0.70208 -0.69938 -0.69732 -0.67611 -0.61715 -0.59009 -0.58116 -0.56933 -0.54633 -0.52333 -0.50701 -0.47743 -0.46732 -0.44260 -0.44027 -0.42452 -0.42303 -0.41973 -0.41679 -0.41284 -0.39599 -0.39540 -0.38417 -0.36740 -0.36627 -0.35558 -0.35062 -0.34217 -0.33400 -0.32853 -0.32470 -0.32119 -0.31766 -0.30304 -0.28531 -0.25984 -0.25862 -0.24803 -0.24294 -0.23892 -0.20546 -0.20221 -0.17614 -0.09192 -0.05766 -0.05144 -0.01257 0.01368 0.04124 0.04917 0.05104 0.05597 0.06984 0.08517 0.09029 0.09257 0.09735 0.10146 0.10684 0.11668 0.12534 0.12879 0.13459 0.14128 0.14701 0.15009 0.15089 0.16082 0.16388 0.16768 0.17863 0.18202 0.19109 0.19658 0.19985 0.20282 0.20624 0.21042 0.21811 0.22208 0.23035 0.24002 0.24888 0.25420 0.27679 0.28558 0.29671 0.30032 0.30766 0.31460 0.31838 0.32084 0.32706 0.32814 0.33788 0.33936 0.34368 0.34700 0.36211 0.36391 0.37110 0.37319 0.37636 0.38082 0.38850 0.39015 0.39927 0.41221 0.41642 0.41828 0.42634 0.42794 0.44371 0.44895 0.46112 0.46952 0.47731 0.48298 0.48591 0.49988 0.51330 0.54094 0.56613 0.59208 0.60071 0.61736 0.63746 0.65252 0.66809 0.68310 0.71939 0.73363 0.74668 0.75968 0.78452 0.80362 0.83804 0.84863 0.87510 0.89776 0.90346 0.90946 0.91792 0.92648 0.94266 0.95015 0.96022 0.97990 0.98612 0.99243 1.01581 1.03626 1.04248 1.05208 1.08252 1.10860 1.11633 1.12115 1.12873 1.13675 1.15860 1.18373 1.19287 1.20255 1.22317 1.24599 1.30183 1.33703 1.42953 1.45013 1.47676 1.51469 1.70476 1.74709 7.42212 22.25875 22.45673 22.48535 22.52578 22.54774 22.54819 22.56773 22.59106 22.62512 22.63878 22.64633 22.68353 22.75549 31.46939 31.52324 41.49912 41.52133 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 Br O O N N 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 0.015843 -0.246025 -0.261062 -0.101598 0.007572 -0.337346 -0.347961 -0.356947 -0.319116 -0.315356 -0.275483 0.437398 -0.349230 -0.368271 -0.355798 -0.180940 -0.176252 -0.208149 0.194770 0.205170 0.213592 0.193763 0.198792 0.220661 0.193652 0.215934 0.215294 0.194003 0.225648 0.211924 0.243621 0.235048 0.271497 0.253254 0.252098 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 Br O O N N C C C C C C C C C C C C C 0.015843 -0.246025 -0.261062 -0.101598 0.007572 0.062594 0.059394 0.062507 0.090469 0.093940 0.162090 0.437398 -0.105610 -0.133223 -0.084301 0.072314 0.075846 -0.208149 0.00000 1.99183531e-01 5.46323944e-01 -2.06393209e-02 3.41302815e+02 1.14082236e+01 1.56830399e+02 2.41604130e+00 -5.31178035e+00 1.00644862e+02 -33.5349 -5.5074 -3.8332 -0.0008 -0.0005 -0.0004 4.7695 21.1151 25.9132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.8961 20.9024 25.5871 47.7935 61.8641 93.0519 96.8964 135.7120 160.0711 177.1498 194.9884 217.5893 234.4320 270.5980 287.2289 314.4330 353.2047 374.5347 394.8101 409.4376 414.1451 466.0007 488.0317 515.3483 528.2369 600.8555 623.8183 661.0461 717.2189 763.1764 803.2306 811.1823 826.7079 837.9140 842.5799 842.9660 899.0878 909.1036 941.8181 967.6469 982.8534 990.7297 996.3613 1002.8205 1026.6313 1051.6298 1058.0130 1060.9081 1079.6191 1091.8922 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