Gaussian 09 GINC-KIMIK2125 CBGUSER 000038545 EM64L-G09RevD.01 6-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 364.94356999999985 0 1 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6550.inp" -scrdir="/scratch/" chk=000038545.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 000038545 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 32 127 79 14 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 1 126.9004000 78.9183361 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 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 5 3 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 10 11 4 5 6 7 16 17 8 18 19 9 20 21 10 22 23 11 12 24 25 26 27 28 13 14 29 15 30 15 31 32 2.1383 1.8965 1.4624 1.4624 1.4624 1.5286 1.0979 1.0947 1.5055 1.0898 1.1008 1.5194 1.0972 1.0933 1.5288 1.0976 1.0929 1.3893 1.3898 1.0955 1.0945 1.0962 1.0957 1.0959 1.395 1.3949 1.0865 1.3949 1.087 1.3947 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 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 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 10 10 22 5 5 11 6 6 6 24 24 25 1 1 1 7 7 27 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 7 27 28 27 28 28 8 13 13 14 29 29 15 30 30 15 31 31 14 32 32 110.4553 110.457 110.4514 110.341 111.3188 111.4197 110.2056 105.835 107.5469 111.8786 114.5196 110.2231 107.1589 108.8978 103.7333 111.1844 112.3831 110.9365 109.3917 104.132 108.459 110.9889 109.9724 112.2119 110.1427 105.9259 107.4717 121.522 117.7099 120.7681 111.9141 112.538 109.4891 109.1428 107.1841 106.2822 110.7011 109.284 109.2467 110.0841 110.122 107.3328 121.9308 118.4527 119.6166 119.6069 121.5777 118.8061 120.0036 121.0624 118.934 120.0098 120.0064 119.9834 119.9951 120.0084 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 11 11 2 2 8 8 8 8 29 29 11 11 30 30 12 12 31 31 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 4 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 2 13 2 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -61.0332 61.6571 -178.2939 176.4757 -60.834 59.215 177.5056 55.3242 -61.1703 -60.0 177.8186 61.3241 -57.5125 65.4924 -172.8937 179.9941 -57.001 64.6129 -179.6519 -57.5207 62.0469 57.0083 179.1395 -61.2929 -58.9882 63.143 -177.2894 -90.0263 89.9997 36.2754 -143.6986 147.8873 -32.0867 -47.0242 76.3178 -165.7213 -171.731 -48.389 69.5719 72.4986 -164.1595 -46.1985 -179.0371 60.0274 -58.1233 58.931 -62.0045 179.8447 -56.9958 -177.9312 63.918 0.0237 -179.9803 179.9969 -0.0071 179.9696 1.0964 -0.0047 -178.8778 -179.992 -0.0065 0.0118 179.9973 0.0117 -179.7458 178.9161 -0.8414 -0.0049 179.9319 -179.9907 -0.0539 -0.0069 -179.9437 179.7506 -0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 7503 NPrTT= 36382 LenC2= 7100 LenP2D= 23558. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.71D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00190 0.00339 0.00559 0.00630 0.00823 0.01276 0.01587 0.02121 0.02157 0.02157 0.02159 0.02164 0.02189 0.02215 0.02224 0.02477 0.03780 0.04420 0.04550 0.04730 0.04919 0.05466 0.05505 0.05553 0.05654 0.05729 0.06206 0.06525 0.07890 0.09428 0.09502 0.10342 0.11555 0.12115 0.12921 0.13072 0.13858 0.15703 0.15866 0.15921 0.16000 0.16001 0.16008 0.16061 0.16071 0.16171 0.18125 0.19286 0.19835 0.21805 0.21944 0.21983 0.22539 0.23020 0.23556 0.24391 0.25039 0.25926 0.29230 0.29786 0.30935 0.31612 0.33424 0.33691 0.33902 0.33936 0.34089 0.34147 0.34172 0.34227 0.34287 0.34368 0.34545 0.34588 0.34903 0.35043 0.35183 0.35200 0.35273 0.35482 0.38892 0.39732 0.42270 0.42411 0.44306 0.46491 0.46577 0.47377 0.50373 RFO step: Lambda=-1.11265202D-08. 1 2 3 0.00172665 0.00000260 0.00000000 0.00000201 0.00000002 0.00000002 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 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 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 4.20536 3.71732 2.80616 2.81327 2.81156 2.93329 2.11945 2.08815 2.87674 2.08805 2.11742 2.91092 2.11874 2.08714 2.89419 2.08572 2.08738 2.68007 2.68577 2.08556 2.08861 2.08988 2.08148 2.08211 2.66623 2.66727 2.07308 2.67073 2.06741 2.66900 2.06936 2.06958 1.94832 1.97711 1.97228 1.96599 1.94498 1.88507 1.91294 1.89181 1.85895 1.98141 1.87540 1.94320 1.90294 1.89108 1.86606 1.97235 1.94508 1.87272 1.91931 1.88829 1.86121 1.92797 1.89416 1.92789 1.93415 1.91550 1.86313 2.16122 2.08460 2.03723 1.91751 1.96423 1.92264 1.88595 1.89739 1.87436 1.95384 1.81542 1.81585 1.97194 1.97287 1.92147 2.10909 2.03984 2.13402 2.13101 2.06090 2.09127 2.08577 2.09512 2.10226 2.08739 2.09585 2.09994 2.09082 2.08613 2.10621 -1.38193 0.77645 2.81253 2.65114 -1.47367 0.56241 2.87931 0.77372 -1.26417 -1.15121 3.02638 0.98849 -1.26888 0.90283 2.93431 2.77652 -1.33495 0.69653 -3.13665 -1.01296 1.02397 0.97048 3.09417 -1.15208 -1.05183 1.07186 3.10879 -1.30229 1.85687 0.78771 -2.33632 2.81268 -0.31135 -0.98164 1.12064 -3.07144 3.11584 -1.06507 1.02603 1.08934 -3.09157 -1.00047 -3.12332 1.11721 -1.07951 1.05998 -0.98267 3.10379 -0.99345 -3.03610 1.05037 -0.02357 -3.14106 3.10089 -0.01660 3.13965 0.00125 0.01440 -3.12401 -3.11132 0.02129 0.00707 3.13968 -0.00273 3.14050 3.13562 -0.00433 0.00539 3.13983 -3.12718 0.00726 -0.00748 3.14134 3.13247 -0.00189 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00164 -0.00171 -0.00165 -0.00171 -0.00178 -0.00172 -0.00035 -0.00037 -0.00036 -0.00022 -0.00024 -0.00023 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00182 -0.00170 -0.00191 -0.00170 -0.00159 -0.00179 -0.00177 -0.00165 -0.00185 -0.00023 -0.00023 -0.00025 -0.00025 -0.00019 -0.00019 -0.00010 -0.00013 -0.00013 -0.00011 -0.00015 -0.00015 -0.00011 -0.00014 -0.00014 -0.00017 -0.00018 -0.00012 -0.00025 -0.00026 -0.00019 -0.00020 -0.00021 -0.00014 0.00007 0.00007 0.00007 0.00008 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 -0.00007 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00004 0.00003 0.00006 0.00005 0.00000 0.00002 0.00003 0.00011 0.00001 -0.00004 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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-0.00204 -0.00183 -0.00200 -0.00194 -0.00017 -0.00021 -0.00020 -0.00018 -0.00022 -0.00021 0.00030 0.00038 0.00036 0.00048 0.00056 0.00054 -0.00201 -0.00196 -0.00215 -0.00177 -0.00172 -0.00191 -0.00186 -0.00180 -0.00199 -0.00047 -0.00044 -0.00050 -0.00047 -0.00040 -0.00038 0.00013 0.00012 0.00011 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 -0.00023 -0.00024 -0.00019 -0.00028 -0.00029 -0.00025 -0.00023 -0.00024 -0.00019 0.00018 0.00001 0.00016 -0.00001 0.00001 0.00008 0.00003 0.00010 -0.00017 -0.00017 -0.00001 -0.00001 -0.00004 -0.00001 -0.00012 -0.00008 -0.00001 -0.00005 0.00000 -0.00004 0.00003 0.00007 -0.00001 0.00004 4.20528 3.71731 2.80625 2.81341 2.81157 2.93325 2.11940 2.08814 2.87670 2.08804 2.11739 2.91091 2.11876 2.08714 2.89417 2.08572 2.08738 2.68009 2.68576 2.08556 2.08860 2.08988 2.08150 2.08212 2.66622 2.66725 2.07309 2.67072 2.06741 2.66900 2.06936 2.06958 1.94814 1.97723 1.97225 1.96578 1.94489 1.88525 1.91298 1.89191 1.85896 1.98144 1.87533 1.94313 1.90300 1.89108 1.86612 1.97236 1.94513 1.87266 1.91933 1.88827 1.86120 1.92807 1.89415 1.92777 1.93415 1.91561 1.86303 2.16125 2.08460 2.03722 1.91751 1.96420 1.92263 1.88595 1.89740 1.87438 1.95386 1.81543 1.81589 1.97193 1.97282 1.92147 2.10909 2.03983 2.13403 2.13103 2.06086 2.09129 2.08577 2.09511 2.10227 2.08738 2.09586 2.09994 2.09082 2.08612 2.10621 -1.38386 0.77435 2.81049 2.64930 -1.47567 0.56047 2.87914 0.77351 -1.26437 -1.15139 3.02616 0.98828 -1.26857 0.90321 2.93467 2.77700 -1.33440 0.69706 -3.13866 -1.01492 1.02183 0.96871 3.09245 -1.15399 -1.05369 1.07005 3.10680 -1.30275 1.85643 0.78721 -2.33679 2.81228 -0.31173 -0.98151 1.12075 -3.07133 3.11587 -1.06505 1.02606 1.08939 -3.09153 -1.00043 -3.12355 1.11698 -1.07969 1.05969 -0.98296 3.10355 -0.99368 -3.03634 1.05017 -0.02339 -3.14105 3.10105 -0.01660 3.13967 0.00133 0.01443 -3.12391 -3.11149 0.02112 0.00707 3.13967 -0.00277 3.14050 3.13551 -0.00441 0.00538 3.13978 -3.12718 0.00722 -0.00746 3.14142 3.13246 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.009559 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.596677e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 10 11 4 5 6 7 16 17 8 18 19 9 20 21 10 22 23 11 12 24 25 26 27 28 13 14 29 15 30 15 31 32 2.2254 1.9671 1.485 1.4887 1.4878 1.5522 1.1216 1.105 1.5223 1.1049 1.1205 1.5404 1.1212 1.1045 1.5315 1.1037 1.1046 1.4182 1.4212 1.1036 1.1052 1.1059 1.1015 1.1018 1.4109 1.4115 1.097 1.4133 1.094 1.4124 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 10 10 22 5 5 11 6 6 6 24 24 25 1 1 1 7 7 27 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 7 27 28 27 28 28 8 13 13 14 29 29 15 30 30 15 31 31 14 32 32 111.6307 113.28 113.0036 112.6428 111.4394 108.0067 109.6032 108.3929 106.51 113.5264 107.4527 111.3373 109.0303 108.3508 106.9174 113.0071 111.4448 107.2989 109.9683 108.1911 106.6396 110.4644 108.5273 110.4601 110.8188 109.7499 106.7496 123.829 119.439 116.7249 109.8653 112.5422 110.1589 108.0568 108.7125 107.3927 111.9465 104.0162 104.0406 112.9837 113.0371 110.0919 120.8418 116.874 122.2706 122.0979 118.0807 119.8212 119.5058 120.0415 120.4507 119.5985 120.0836 120.3178 119.795 119.5265 120.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 11 11 2 2 8 8 8 8 29 29 11 11 30 30 12 12 31 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 4 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 2 13 2 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 -79.1786 44.4875 161.1463 151.8989 -84.435 32.2237 164.9721 44.3306 -72.4319 -65.9595 173.399 56.6365 -72.7013 51.7286 168.1237 159.083 -76.4871 39.908 -179.7168 -58.0384 58.6694 55.6046 177.2831 -66.0092 -60.2655 61.4129 178.1206 -74.6155 106.3909 45.1324 -133.8612 161.1545 -17.8391 -56.2436 64.2078 -175.9807 178.5244 -61.0242 58.7873 62.4146 -177.134 -57.3225 -178.9532 64.0117 -61.8511 60.7322 -56.303 177.8342 -56.9205 -173.9556 60.1816 -1.3506 -179.9697 177.6682 -0.9509 179.8889 0.0715 0.8249 -178.9926 -178.2655 1.2197 0.4053 179.8905 -0.1563 179.9376 179.658 -0.2481 0.3088 179.899 -179.1743 0.4159 -0.4288 179.9858 179.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.94356999999985 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.037750 0.000000 5.484220 3.723479 0.000000 4.446052 4.604170 1.462447 0.000000 5.649346 3.196117 1.462420 2.402558 0.000000 6.784590 4.806521 1.462419 2.402581 2.402478 0.000000 3.036568 4.195978 2.455471 1.528557 2.881633 3.758501 0.000000 6.937389 2.883367 2.458866 3.752071 1.505488 2.887608 4.242942 0.000000 7.102973 5.753372 2.460323 2.857077 3.758999 1.519403 4.240907 4.286443 0.000000 2.138264 5.603940 3.809488 2.519520 4.283353 4.921155 1.528849 5.713247 5.146506 0.000000 7.167158 1.896501 3.310020 4.579198 2.526575 3.925937 4.745669 1.389271 5.128225 6.259683 0.000000 8.117397 4.182289 3.260049 4.549156 2.478717 3.069900 5.327240 1.389837 4.487570 6.722481 2.416039 0.000000 8.522902 2.839636 4.531689 5.884538 3.800384 4.862263 6.130970 2.406555 6.006666 7.649460 1.394972 2.789710 0.000000 9.336022 4.685832 4.495348 5.861191 3.768692 4.201677 6.591356 2.406857 5.470050 8.032506 2.789747 1.394893 2.415834 0.000000 9.515095 4.152662 5.016230 6.428093 4.284033 4.976186 6.931924 2.779088 6.155632 8.437025 2.416182 2.415968 1.394944 1.394690 0.000000 4.745626 5.372493 2.124050 1.097895 2.687470 2.680923 2.168208 4.098953 3.243217 2.743408 5.136159 4.670103 6.413758 6.046989 6.799217 0.000000 4.691115 5.268898 2.122841 1.094705 3.367512 2.668224 2.109041 4.574024 2.487314 2.690292 5.325000 5.306856 6.572636 6.557978 7.108142 1.768742 0.000000 4.924382 2.730754 2.156191 2.683125 1.089799 3.385243 2.535759 2.102910 4.607692 3.912562 2.649162 3.283367 4.006404 4.451143 4.738032 3.036224 3.699493 0.000000 5.920588 4.182944 2.112662 2.668507 1.100782 2.669666 3.290993 2.133470 4.077070 4.459577 3.357978 2.592039 4.499687 3.961003 4.738565 2.482011 3.682098 1.723071 0.000000 7.099988 5.528766 2.136482 2.733514 2.666562 1.097201 4.155199 3.240699 2.149294 5.160813 4.492336 3.106391 5.393244 4.307775 5.317427 2.550118 3.110499 3.681900 2.461958 0.000000 7.592558 4.644455 2.115839 3.359585 2.703606 1.093346 4.561417 2.571243 2.077303 5.849459 3.476091 2.514931 4.158099 3.396006 4.124919 3.712475 3.642599 3.721296 3.100640 1.777334 0.000000 3.166248 3.689686 2.691112 2.165008 3.237772 4.035206 1.097577 4.352043 4.376707 2.167428 4.559877 5.561741 5.898428 6.703056 6.845540 3.075986 2.457885 2.837671 3.927110 4.669913 4.679932 0.000000 3.081458 3.843963 2.757917 2.189495 2.587874 4.129934 1.092875 3.924888 4.921992 2.109192 4.395052 5.048664 5.785349 6.296139 6.605535 2.543697 3.046476 1.913448 2.898678 4.406109 4.828441 1.766159 0.000000 6.926910 5.421740 2.652987 3.070487 4.041861 2.179682 4.190962 4.495525 1.095460 5.130382 5.066144 4.918902 5.932474 5.807384 6.262973 3.753730 2.547169 4.744358 4.601761 3.072714 2.515511 4.052504 4.965787 0.000000 6.786411 6.417650 2.883976 2.716720 4.198853 2.186646 4.124539 5.005134 1.094522 4.726670 5.932385 5.241160 6.920289 6.337882 7.097777 2.893178 2.112854 4.957423 4.346952 2.451198 3.012356 4.418536 4.903503 1.784481 0.000000 8.195466 6.508077 3.388775 3.911912 4.537918 2.149772 5.325102 4.817664 1.096174 6.218797 5.666814 4.737716 6.349763 5.536710 6.292139 4.173905 3.553313 5.479549 4.776849 2.540134 2.303619 5.455036 5.963641 1.763853 1.752810 0.000000 2.705587 6.179720 4.112229 2.764713 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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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 1.03436 0.95719 1.00140 0.77966 1.06311 0.75639 0.39959 0.84997 0.03757 0.02337 0.03767 1.21224 0.79645 1.20676 1.18774 1.28568 0.38067 0.37431 0.47531 0.01981 0.02499 0.02134 1.15940 0.83080 0.83615 0.75231 0.90336 0.95550 1.16409 0.03995 0.08751 0.29636 1.17427 0.81415 0.73329 0.61423 0.81142 0.90890 0.94197 0.03923 0.11378 0.18339 1.17421 0.81405 0.72540 0.70879 0.88267 0.92865 0.87528 0.08473 0.18462 0.16994 1.17426 0.81419 0.73448 0.59207 0.92700 0.81458 0.92204 0.15890 0.04543 0.14061 1.17425 0.81416 0.72632 0.60435 0.84206 0.89360 0.94639 0.00230 0.13681 0.20372 1.17431 0.81383 0.75593 0.34237 0.92460 0.86797 0.82817 -0.11420 -0.14016 -0.04912 1.17420 0.81430 0.72498 0.68787 0.91591 0.91014 0.90440 0.21893 0.21076 0.19098 1.17436 0.81421 0.71364 0.85995 0.87377 0.79422 0.95916 0.13251 0.17384 0.31363 1.17441 0.81381 0.73745 0.76493 0.88464 0.84681 0.84750 0.08319 0.09614 0.19348 1.17435 0.81396 0.75472 0.51989 0.92883 0.87816 0.83041 0.04022 0.21471 0.23918 1.17436 0.81402 0.75630 0.50242 0.90795 0.89053 0.83449 -0.04741 0.16697 0.19662 1.17437 0.81410 0.75456 0.51145 0.93409 0.87401 0.82012 0.07064 0.13302 0.16894 1.17438 0.81412 0.75638 0.51588 0.94370 0.86448 0.81764 0.14852 0.06115 0.14590 0.52030 0.30819 0.52148 0.24617 0.51953 0.24126 0.51979 0.27942 0.52124 0.30306 0.52112 0.22848 0.51240 0.22937 0.52098 0.23848 0.51132 0.24826 0.51834 0.26162 0.51445 0.26351 0.51313 0.20533 0.51267 0.20815 0.52039 0.21832 0.51672 0.23512 0.52042 0.24348 0.51922 0.24085 2.1226 3.3016 1.2365 4.1152 -115.9160 -114.6638 -116.7357 -7.2019 -0.1901 2.7076 -0.1442 1.1080 -0.9639 -7.2019 -0.1901 2.7076 372.4499 139.6595 18.5865 85.6567 79.7625 -3.2499 81.9190 50.8797 2.1418 6.6983 -7072.6148 -2127.7633 -517.0998 -629.0168 104.5013 -377.8371 -28.0687 87.5000 -31.7986 -1457.3324 -1250.2987 -441.4466 41.3055 30.3259 -151.3014 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 0 364.94356999999985 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834479 0.000000 5.661231 3.581883 0.000000 4.563181 4.347456 1.484957 0.000000 6.113745 3.301769 1.488720 2.459919 0.000000 6.915992 4.688355 1.487813 2.482953 2.482140 0.000000 3.137764 3.890528 2.527706 1.552231 3.185411 3.808704 0.000000 7.235877 2.956596 2.518525 3.816377 1.522304 3.071951 4.401217 0.000000 7.121677 5.256832 2.525446 3.144175 3.828270 1.540391 4.247406 4.285664 0.000000 2.225383 5.297586 3.865547 2.533253 4.519872 4.970889 1.531541 5.849540 5.269294 0.000000 7.266196 1.967120 3.292925 4.532790 2.594737 3.983080 4.725606 1.418229 4.865759 6.232598 0.000000 8.566180 4.260033 3.503344 4.830842 2.542467 3.540425 5.657376 1.421250 4.810339 7.048196 2.417485 0.000000 8.561181 2.892987 4.579358 5.896049 3.892829 5.012785 6.108714 2.477653 5.778210 7.621117 1.410907 2.811798 0.000000 9.700929 4.775361 4.735235 6.131260 3.857582 4.665986 6.863209 2.478719 5.732715 8.309035 2.809993 1.411458 2.444566 0.000000 9.698118 4.228864 5.173873 6.581019 4.385949 5.297717 7.053607 2.864367 6.161741 8.558251 2.439713 2.440550 1.413289 1.412376 0.000000 4.845434 5.064372 2.163454 1.121567 2.629685 2.974204 2.198980 4.131360 3.887373 2.744744 5.063033 4.974172 6.427522 6.357296 6.980155 0.000000 4.854560 5.113037 2.107277 1.105003 3.378486 2.524340 2.170914 4.617118 2.682222 2.757127 5.310588 5.529940 6.610808 6.791162 7.258084 1.784191 0.000000 5.352364 2.960910 2.103307 2.557339 1.104946 3.409102 2.748776 2.152963 4.613013 4.021188 2.807686 3.328220 4.168509 4.538844 4.874655 2.671022 3.629517 0.000000 6.673784 4.372370 2.164644 2.845562 1.120490 2.744519 3.815276 2.155679 4.248927 4.930414 3.462777 2.603922 4.618408 4.007229 4.833208 2.578969 3.697536 1.788001 0.000000 7.266450 5.615130 2.165734 2.712865 2.906285 1.121191 4.229402 3.700487 2.193049 5.163919 4.825319 3.929797 5.856901 5.136754 5.985755 2.802849 2.658268 3.822131 2.730194 0.000000 7.734351 4.610102 2.100165 3.400427 2.554086 1.104469 4.606158 2.573386 2.157525 5.892483 3.492237 2.724589 4.299938 3.697679 4.382019 3.833782 3.596998 3.610388 2.803889 1.784967 0.000000 3.291762 3.525952 2.752966 2.171725 3.613598 3.924897 1.103717 4.557725 4.040540 2.182975 4.612180 5.874389 5.908860 6.950282 6.963225 3.100862 2.492844 3.283888 4.440703 4.569374 4.662856 0.000000 3.238431 3.351384 2.788291 2.197323 2.907599 4.240179 1.104593 4.029521 4.932008 2.170038 4.260875 5.336489 5.640340 6.500061 6.627051 2.579870 3.093554 2.133854 3.573440 4.687544 4.849977 1.772291 0.000000 7.056290 4.681616 2.758209 3.528382 4.006839 2.178574 4.302735 4.214612 1.103633 5.451053 4.468116 4.877959 5.280897 5.637344 5.812922 4.453400 3.202195 4.694308 4.665438 3.107552 2.505644 3.838298 4.918561 0.000000 6.578557 5.718801 2.860255 2.924433 4.303254 2.213532 3.945446 5.037849 1.105243 4.695666 5.619946 5.690717 6.651261 6.713393 7.139801 3.663891 2.122566 4.926772 4.687651 2.572668 3.100569 3.757538 4.817131 1.787662 0.000000 8.188246 6.173384 3.472009 4.133988 4.626635 2.184040 5.326615 4.923734 1.105918 6.289939 5.558469 5.172857 6.304081 5.964821 6.484542 4.740994 3.611508 5.519770 4.897283 2.522832 2.477640 5.142164 6.004704 1.795606 1.781954 0.000000 2.711625 5.979744 4.226279 2.849994 5.149812 5.081977 2.208227 6.469270 5.095037 1.101473 6.876997 7.618933 8.243763 8.879545 9.154101 3.156182 2.623144 4.832421 5.541064 5.228928 6.095303 2.544143 3.107648 5.324496 4.330170 6.047983 0.000000 2.712198 5.885466 4.218000 2.833505 4.644436 5.291519 2.209135 6.079250 5.802311 1.101803 6.632242 7.174183 8.040634 8.498256 8.878657 2.584664 3.168535 4.108126 4.822296 5.282338 6.202518 3.119115 2.552898 6.135635 5.253920 6.767378 1.805831 0.000000 8.810706 5.121216 3.628636 4.811690 2.709577 3.454562 5.847174 2.165928 4.845247 7.116200 3.409684 1.097025 3.908790 2.176168 3.434899 4.747455 5.454320 3.587202 2.316873 3.520711 2.724827 6.214346 5.605051 5.151268 5.664836 5.103697 7.644479 7.110156 0.000000 8.792668 2.960234 5.345111 6.586838 4.768925 5.855319 6.597300 3.461498 6.453648 8.090387 2.175559 3.905737 1.094026 3.439462 2.182079 7.205755 7.279899 4.899195 5.585443 6.774529 5.203526 6.263316 6.102601 5.810309 7.287245 7.007065 8.713641 8.594626 5.002690 0.000000 10.695230 5.870244 5.582370 6.959698 4.719747 5.320678 7.807868 3.464610 6.379779 9.218745 3.905002 2.177362 3.439706 1.095060 2.180695 7.095899 7.570155 5.456035 4.673487 5.639930 4.301158 7.941792 7.472917 6.376824 7.387012 6.455060 9.763355 9.347510 2.505923 4.349533 0.000000 10.688069 5.064340 6.237291 7.656320 5.481121 6.287506 8.102968 3.959498 7.056042 9.614990 3.430391 3.438763 2.173106 2.184621 1.095175 8.072402 8.305936 5.949664 5.905609 6.975566 5.325737 7.959391 7.667433 6.650093 8.067412 7.293746 10.203701 9.956970 4.347563 2.507498 2.523919 0.000000 0.5288210 0.1171006 0.1023719 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7503 NPrTT= 36382 LenC2= 7074 LenP2D= 23299. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 8.48D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -545.984138551971 -546.060978883977 -0.076840332006 -546.255270655292 -0.194291771315 -546.258088135860 -0.002817480569 -546.262966423619 -0.004878287759 -546.263127693545 -0.000161269926 -546.263163594878 -0.000035901333 -546.263165248651 -0.000001653773 -546.263165383966 -0.000000135315 -546.263165406465 -0.000000022500 -546.263165410035 -0.000000003569 -546.263165410346 -0.000000000312 -546.263165410356 -0.000000000010 -546.263165410 13 5.275369153202e+02 -3.110234117124e+03 1.110236385720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626650. IVT= 125006 IEndB= 125006 NGot= 4160749568 MDV= 4009392427 LenX= 4009392427 LenY= 4009357390 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.35090198e-01 1.29895225e+00 4.86477485e-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 53 35 7 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 -0.011221855 -0.012864705 0.000324997 -0.014946943 -0.015944636 -0.010262506 -0.001395282 -0.002972224 -0.005759591 -0.009234448 -0.015164757 -0.009003178 0.011039914 -0.006413010 0.009041096 0.001474747 0.006912611 -0.023179590 -0.010641789 -0.005926444 0.004746115 -0.030612196 0.005814646 0.009070661 -0.003240592 0.013591750 -0.002274446 0.010982429 0.020094966 -0.003192132 0.015371504 0.002461098 -0.000736897 0.017532266 0.003358517 0.005384491 0.008045041 -0.010842362 -0.009131037 0.009243574 0.009512232 0.006241315 0.009303853 -0.000053830 -0.001400175 -0.002841489 0.006614208 0.014574851 0.002352244 0.006260343 -0.004381761 -0.008493959 -0.004225946 -0.007686432 0.001154684 0.008070943 0.012837969 0.001023807 0.005133286 0.014372529 0.006859081 -0.007103348 0.004190563 0.002597558 -0.000860911 -0.003791509 0.005553781 -0.004226151 0.002926165 -0.000858818 -0.004687029 -0.003553276 -0.006489124 0.002369559 -0.000157303 0.003822534 0.005462996 -0.001017985 -0.007130232 -0.001471003 -0.004596614 -0.004112324 -0.003013224 0.006047856 -0.005388263 0.002605920 0.002904688 -0.000179599 -0.004752178 -0.003245464 0.004614720 0.004008233 0.002470559 0.005815177 -0.001749552 -0.001763957 0.030612196 0.008433755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.283670286379 -546.283779293211 -0.000109006833 -546.283779292977 0.000000000234 -546.283779831859 -0.000000538882 -546.283779917607 -0.000000085749 -546.283779925372 -0.000000007765 -546.283779926451 -0.000000001079 -546.283779926503 -0.000000000052 -546.283779926497 0.000000000006 -546.283779926 9 5.265503427887e+02 -3.072305093921e+03 1.091904422996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626650. IVT= 125006 IEndB= 125006 NGot= 4160749568 MDV= 4009392427 LenX= 4009392427 LenY= 4009357390 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.03584 0.95235 0.98502 0.80647 1.03835 0.75595 0.47373 0.82714 0.03852 0.02496 0.03985 1.21401 0.78689 1.15676 1.22609 1.28108 0.35637 0.42492 0.48640 0.01767 0.02635 0.02585 1.15941 0.83087 0.83000 0.76244 0.88856 0.97438 1.13977 0.05927 0.12808 0.31941 1.17435 0.81420 0.73217 0.63505 0.79523 0.90391 0.92498 0.04514 0.12764 0.17565 1.17430 0.81409 0.72677 0.71160 0.86887 0.91530 0.86090 0.08923 0.20439 0.17035 1.17434 0.81423 0.73258 0.62128 0.92507 0.80424 0.89561 0.17854 0.06606 0.10720 1.17430 0.81420 0.72868 0.60123 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I Br N 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 0.021831 -0.002387 -0.092196 -0.328305 -0.535798 -0.319153 -0.297549 0.576368 -0.681023 -0.785053 -0.389662 -0.407633 -0.185997 -0.235653 -0.237937 0.178925 0.205113 0.235664 0.198650 0.180301 0.233974 0.250988 0.232619 0.238764 0.204509 0.210727 0.284713 0.283417 0.243968 0.248879 0.232169 0.236768 0.00000 1.05532757e+00 1.34778246e+00 6.66887235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6824 3.4257 1.6951 4.6695 -116.5229 -116.5022 -115.5213 -9.1058 -2.3656 2.7301 -0.3408 -0.3201 0.6608 -9.1058 -2.3656 2.7301 405.5313 133.1256 48.2557 94.4763 82.6412 16.7703 89.1460 45.6422 8.2773 10.2668 -7444.1053 -2025.0686 -623.5253 -753.1401 -132.7673 -480.4787 -83.9973 -115.7045 -88.6518 -1528.5232 -1306.4566 -438.5321 32.8474 -19.7412 -171.1039 0 -546.2837799 9.059E-9 1.037E-5 -0.2533418,-0.237964,0.4913058,-6.7699418,-1.7587511,2.0297387 C01 [X(C12H17Br1I1N1)] 1.0553276 1.3477825 0.6668872 @ 0.000003987 0.000004932 -0.000005758 0.000000688 0.000006929 -0.000011258 0.000002434 0.000000250 -0.000033277 -0.000033637 -0.000004917 0.000005397 0.000030370 -0.000029738 0.000048319 -0.000004285 0.000009924 0.000001753 0.000005902 0.000012060 0.000001558 -0.000016221 0.000013858 0.000004324 -0.000002665 0.000008090 0.000009471 -0.000003774 -0.000014102 -0.000003571 0.000013400 -0.000006986 -0.000002872 0.000009574 -0.000006209 -0.000013094 -0.000001403 0.000005954 -0.000008466 -0.000005709 0.000000782 -0.000003230 -0.000004433 0.000006589 -0.000004783 0.000004663 -0.000011341 -0.000002228 -0.000001635 0.000001382 0.000008679 0.000003205 0.000000673 -0.000010524 0.000001394 -0.000006048 -0.000008623 0.000002071 -0.000000284 0.000011570 -0.000004082 0.000000034 0.000004763 0.000000287 0.000004447 0.000000047 0.000002315 -0.000003013 -0.000010604 -0.000002719 0.000009506 0.000004988 0.000001328 0.000001048 0.000013987 -0.000001807 0.000003489 0.000012068 0.000002293 -0.000002089 -0.000003747 0.000003691 -0.000007828 0.000006581 -0.000002528 -0.000006528 0.000005697 -0.000000666 0.000007346 -0.000009265 -0.000001675 -0.000001658 -0.000001794 -0.000000363 0.000003448 -0.000006109 364.94356999999985 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000038545 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17BrIN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.94356999999985 0 1 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8047.inp" -scrdir="/scratch/" chk=000038545-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 000038545 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 32 127 79 14 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 1 126.9004000 78.9183361 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 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 5 3 2 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 (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| 0.000307 0.000063 0.112244 0.030524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.522142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.5665471139 186 418 186 55 55 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 32 32 32 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 0 364.94356999999985 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834479 0.000000 5.661231 3.581884 0.000000 4.563181 4.347456 1.484957 0.000000 6.113745 3.301770 1.488720 2.459919 0.000000 6.915992 4.688355 1.487813 2.482952 2.482140 0.000000 3.137764 3.890528 2.527706 1.552231 3.185412 3.808704 0.000000 7.235877 2.956596 2.518525 3.816376 1.522304 3.071951 4.401217 0.000000 7.121677 5.256832 2.525447 3.144175 3.828270 1.540391 4.247407 4.285665 0.000000 2.225383 5.297587 3.865547 2.533253 4.519872 4.970889 1.531540 5.849540 5.269294 0.000000 7.266196 1.967120 3.292925 4.532790 2.594737 3.983080 4.725606 1.418230 4.865760 6.232598 0.000000 8.566180 4.260032 3.503344 4.830842 2.542466 3.540426 5.657376 1.421250 4.810339 7.048196 2.417485 0.000000 8.561181 2.892986 4.579358 5.896048 3.892829 5.012785 6.108714 2.477653 5.778210 7.621117 1.410907 2.811798 0.000000 9.700929 4.775362 4.735236 6.131260 3.857582 4.665987 6.863210 2.478719 5.732716 8.309036 2.809994 1.411458 2.444566 0.000000 9.698117 4.228864 5.173873 6.581019 4.385948 5.297717 7.053607 2.864366 6.161741 8.558251 2.439713 2.440549 1.413289 1.412375 0.000000 4.845434 5.064373 2.163454 1.121567 2.629685 2.974204 2.198979 4.131361 3.887374 2.744743 5.063033 4.974173 6.427522 6.357297 6.980155 0.000000 4.854560 5.113037 2.107277 1.105003 3.378486 2.524340 2.170914 4.617118 2.682222 2.757127 5.310588 5.529940 6.610807 6.791162 7.258084 1.784192 0.000000 5.352364 2.960911 2.103306 2.557338 1.104946 3.409102 2.748775 2.152963 4.613013 4.021188 2.807686 3.328220 4.168509 4.538845 4.874655 2.671021 3.629517 0.000000 6.673784 4.372370 2.164643 2.845561 1.120490 2.744519 3.815276 2.155678 4.248927 4.930414 3.462777 2.603922 4.618407 4.007229 4.833208 2.578970 3.697536 1.788001 0.000000 7.266450 5.615131 2.165734 2.712865 2.906285 1.121191 4.229403 3.700488 2.193049 5.163920 4.825320 3.929797 5.856901 5.136754 5.985755 2.802850 2.658269 3.822131 2.730194 0.000000 7.734351 4.610102 2.100165 3.400426 2.554087 1.104468 4.606158 2.573386 2.157524 5.892483 3.492238 2.724590 4.299938 3.697679 4.382019 3.833782 3.596998 3.610388 2.803889 1.784966 0.000000 3.291762 3.525953 2.752966 2.171725 3.613599 3.924896 1.103717 4.557725 4.040540 2.182975 4.612180 5.874389 5.908859 6.950283 6.963225 3.100861 2.492844 3.283888 4.440703 4.569374 4.662855 0.000000 3.238432 3.351384 2.788290 2.197323 2.907598 4.240179 1.104593 4.029521 4.932008 2.170039 4.260874 5.336488 5.640340 6.500061 6.627050 2.579870 3.093554 2.133853 3.573439 4.687544 4.849977 1.772291 0.000000 7.056291 4.681616 2.758210 3.528382 4.006840 2.178574 4.302736 4.214613 1.103633 5.451053 4.468116 4.877959 5.280897 5.637344 5.812922 4.453400 3.202195 4.694309 4.665438 3.107552 2.505644 3.838298 4.918562 0.000000 6.578557 5.718801 2.860255 2.924433 4.303254 2.213532 3.945446 5.037850 1.105243 4.695666 5.619946 5.690717 6.651261 6.713394 7.139802 3.663891 2.122566 4.926772 4.687652 2.572669 3.100569 3.757539 4.817131 1.787663 0.000000 8.188246 6.173385 3.472010 4.133988 4.626636 2.184041 5.326616 4.923735 1.105918 6.289939 5.558470 5.172858 6.304082 5.964822 6.484542 4.740995 3.611508 5.519770 4.897283 2.522832 2.477640 5.142164 6.004704 1.795606 1.781954 0.000000 2.711625 5.979745 4.226280 2.849995 5.149813 5.081977 2.208227 6.469271 5.095037 1.101473 6.876997 7.618933 8.243763 8.879546 9.154102 3.156182 2.623144 4.832421 5.541065 5.228929 6.095303 2.544144 3.107649 5.324497 4.330171 6.047983 0.000000 2.712198 5.885467 4.218000 2.833506 4.644436 5.291519 2.209135 6.079250 5.802311 1.101803 6.632242 7.174183 8.040634 8.498256 8.878657 2.584664 3.168536 4.108125 4.822297 5.282339 6.202518 3.119115 2.552898 6.135636 5.253921 6.767378 1.805831 0.000000 8.810706 5.121217 3.628635 4.811689 2.709577 3.454562 5.847174 2.165928 4.845247 7.116200 3.409684 1.097026 3.908790 2.176168 3.434899 4.747455 5.454320 3.587202 2.316872 3.520711 2.724828 6.214346 5.605051 5.151268 5.664837 5.103698 7.644479 7.110156 0.000000 8.792669 2.960234 5.345111 6.586838 4.768926 5.855319 6.597301 3.461498 6.453648 8.090388 2.175559 3.905736 1.094026 3.439462 2.182080 7.205755 7.279899 4.899196 5.585443 6.774529 5.203526 6.263317 6.102601 5.810309 7.287246 7.007065 8.713641 8.594627 5.002690 0.000000 10.695230 5.870244 5.582370 6.959697 4.719746 5.320678 7.807868 3.464610 6.379779 9.218744 3.905002 2.177362 3.439706 1.095059 2.180695 7.095899 7.570155 5.456035 4.673487 5.639930 4.301158 7.941792 7.472916 6.376824 7.387012 6.455060 9.763355 9.347510 2.505923 4.349533 0.000000 10.688069 5.064339 6.237291 7.656319 5.481120 6.287506 8.102968 3.959498 7.056042 9.614990 3.430391 3.438762 2.173106 2.184621 1.095176 8.072403 8.305936 5.949664 5.905608 6.975565 5.325737 7.959391 7.667432 6.650093 8.067413 7.293746 10.203701 9.956971 4.347564 2.507497 2.523920 0.000000 C12H17BrIN 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 0 364.94356999999985 AuxInfo=1/0/N:9,6,14,15,7,12,13,10,4,5,8,11,2,1,3/CRV:3.3,4.3,6.3,7.3,11.3,12.3/rA:32IBrNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s2s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5288209 0.1171006 0.1023719 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= 7503 NPrTT= 36382 LenC2= 7074 LenP2D= 23299. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 8.48D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -546.033980384768 -546.098933209856 -0.064952825087 -546.274740038464 -0.175806828609 -546.277502896660 -0.002762858195 -546.283500443296 -0.005997546636 -546.283695376595 -0.000194933300 -546.283741870337 -0.000046493742 -546.283744519360 -0.000002649023 -546.283744759540 -0.000000240180 -546.283744782284 -0.000000022744 -546.283744787190 -0.000000004906 -546.283744787670 -0.000000000480 -546.283744787689 -0.000000000019 -546.283744787686 0.000000000003 -546.283744788 14 5.265503825951e+02 -3.072305263972e+03 1.091904589475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626958. IVT= 125314 IEndB= 125314 NGot= 4160749568 MDV= 4009392119 LenX= 4009392119 LenY= 4009357082 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749058 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511222. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.01D-09 XBig12= 3.48D+02 8.65D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.28D-15 1.01D-09 XBig12= 7.27D+01 2.08D+00. 96 vectors produced by pass 2 Test12= 7.28D-15 1.01D-09 XBig12= 3.23D-01 6.69D-02. 96 vectors produced by pass 3 Test12= 7.28D-15 1.01D-09 XBig12= 1.18D-04 9.47D-04. 53 vectors produced by pass 4 Test12= 7.28D-15 1.01D-09 XBig12= 1.34D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 7.28D-15 1.01D-09 XBig12= 1.08D-12 9.91D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.01D-09 XBig12= 7.46D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.004 -22.451 169.348 11.827 -19.063 113.596 377.141 -55.008 301.803 27.251 -61.151 193.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443.600S Sat May 6 01:11:26 2017 -13.99477 -9.96500 -9.94558 -9.93333 -9.93312 -9.92870 -9.92319 -9.92190 -9.92092 -9.92092 -9.91922 -9.90434 -9.88433 -0.84533 -0.80151 -0.74705 -0.72890 -0.70922 -0.67837 -0.67209 -0.64647 -0.61169 -0.58159 -0.55752 -0.54611 -0.53955 -0.51200 -0.46791 -0.44282 -0.43409 -0.43010 -0.41804 -0.40681 -0.40028 -0.38237 -0.38042 -0.36284 -0.35889 -0.35290 -0.34904 -0.33907 -0.32468 -0.32146 -0.31463 -0.31140 -0.30582 -0.29420 -0.28795 -0.27724 -0.24992 -0.23775 -0.22167 -0.22074 -0.21966 -0.16740 -0.06914 -0.05390 -0.05236 -0.04397 0.03268 0.03611 0.04399 0.04693 0.05520 0.05876 0.07383 0.08900 0.09094 0.10522 0.11241 0.11776 0.12049 0.12385 0.12802 0.13306 0.13861 0.14718 0.15204 0.15578 0.16431 0.16713 0.17299 0.17607 0.17819 0.18909 0.19340 0.19662 0.21220 0.21681 0.21861 0.23525 0.23961 0.24515 0.26792 0.27261 0.27760 0.28072 0.28980 0.30183 0.31227 0.31964 0.32766 0.33341 0.33532 0.34424 0.34873 0.35970 0.37200 0.37227 0.38206 0.38553 0.39353 0.39887 0.40507 0.41421 0.42474 0.42947 0.43744 0.45048 0.45508 0.46240 0.46871 0.48578 0.49286 0.50889 0.52597 0.54588 0.57166 0.57869 0.60141 0.61969 0.63348 0.66586 0.71571 0.72211 0.74111 0.75767 0.76551 0.78802 0.80749 0.82961 0.84451 0.88967 0.89830 0.90964 0.91454 0.94408 0.95833 0.97419 0.99310 1.01084 1.02038 1.03974 1.05580 1.06508 1.08540 1.10025 1.10483 1.13039 1.13648 1.16126 1.18154 1.19197 1.22255 1.23387 1.26840 1.31620 1.39441 1.42374 1.47106 1.54517 8.04315 12.45940 22.30719 22.47774 22.51799 22.54026 22.55620 22.59366 22.63040 22.64756 22.65724 22.65921 22.67335 22.77022 31.54258 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 I Br N 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 0.021765 -0.002301 -0.092068 -0.328285 -0.536071 -0.319242 -0.297423 0.576641 -0.680984 -0.784924 -0.389878 -0.407642 -0.185973 -0.235737 -0.237925 0.178886 0.205114 0.235721 0.198637 0.180329 0.233978 0.250934 0.232590 0.238747 0.204504 0.210726 0.284699 0.283393 0.243955 0.248879 0.232195 0.236760 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 I Br N C C C C C C C C C C C C 0.021765 -0.002301 -0.092068 0.055715 -0.101713 0.095065 0.186101 0.576641 -0.027006 -0.216832 -0.389878 -0.163688 0.062905 -0.003542 -0.001165 0.00000 -1.32801611e+00 1.19210002e+00 -4.36513986e-01 2.37003564e+02 -2.24508293e+01 1.69347818e+02 1.18273333e+01 -1.90625959e+01 1.13596034e+02 -7.9285 -5.3481 -0.0005 0.0002 0.0004 2.2200 15.6390 22.4869 36.3842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6185 22.4201 36.2197 47.1932 61.2676 82.1834 96.6577 105.6623 139.3172 159.3535 183.7190 226.3416 237.0445 273.0313 290.4183 301.7533 367.4414 402.8180 430.8061 440.4309 466.3342 521.9043 571.4904 616.3431 648.5943 718.0119 736.4934 755.0376 784.0485 801.4771 810.1770 835.8308 873.6221 936.1623 950.4224 979.0785 987.9881 996.4929 1007.1798 1020.6183 1037.4424 1047.6891 1059.4637 1087.6660 1104.2380 1128.5264 1162.8749 1173.6358 1188.5296 1206.5984 1212.1357 1239.8213 1264.8585 1279.1772 1282.3600 1292.3060 1306.8076 1359.9659 1367.2681 1369.5641 1378.2350 1389.0986 1421.2949 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