Gaussian 09 GINC-KIMIK2120 CBGUSER 000032302 EM64L-G09RevD.01 30-Apr-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 626.8675100000003 0 1 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5782.inp" -scrdir="/scratch/" chk=000032302.chk nprocshared=8 mem=21GB #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 000032302 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 38 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 16 17 17 17 18 19 19 19 20 20 20 22 22 22 13 14 15 9 12 21 38 16 21 11 16 20 10 21 23 17 24 25 13 14 13 15 18 18 19 26 27 28 29 22 30 31 32 33 34 35 36 37 2.1195 2.1002 2.0934 1.4245 1.3662 1.3569 0.9809 1.2337 1.2227 1.4491 1.4128 1.4713 1.5297 1.5138 1.0998 1.5246 1.0997 1.0813 1.3717 1.372 1.3948 1.3949 1.3948 1.3948 1.5261 1.095 1.094 1.0939 1.0881 1.5211 1.0949 1.0947 1.0935 1.0933 1.0942 1.0943 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 21 11 11 16 4 4 4 10 10 21 9 9 9 17 17 24 8 8 13 4 4 13 1 1 11 2 2 11 3 3 12 6 6 8 10 10 10 26 26 27 14 14 15 16 16 16 22 22 30 8 8 8 32 32 33 5 5 7 19 19 19 35 35 36 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 12 38 16 20 20 10 21 23 21 23 23 17 24 25 24 25 25 13 14 14 13 15 15 11 12 12 11 18 18 12 18 18 8 19 19 26 27 28 27 28 28 15 29 29 22 30 31 30 31 31 32 33 34 33 34 34 7 9 9 35 36 37 36 37 37 116.8821 111.8995 118.918 118.9255 122.1565 109.3484 108.9215 110.0859 112.7329 108.3292 107.3925 113.7719 106.9969 114.3966 106.1767 111.2071 103.2853 118.5527 118.0326 123.4147 120.3425 119.6593 119.9982 122.4362 119.2672 118.2965 124.289 117.419 118.2921 121.8005 118.196 120.0035 124.9015 119.2131 115.8616 109.8352 111.4968 111.7113 107.7825 107.3789 108.4697 119.9951 120.0783 119.9267 112.809 108.7812 108.8709 108.8421 108.6943 108.771 109.2732 109.438 110.5458 109.0166 109.2727 109.271 123.6328 110.9468 125.4025 110.3227 111.0476 111.0582 108.1965 108.1648 107.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 38 38 16 16 20 20 11 11 20 20 11 11 11 16 16 16 4 4 4 21 21 21 23 23 23 4 4 10 10 23 23 9 9 9 24 24 24 25 25 25 8 8 14 14 8 8 13 13 4 4 15 15 4 4 13 13 2 2 11 11 3 3 12 12 6 6 6 8 8 8 16 16 16 30 30 30 31 31 31 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 9 9 9 12 12 21 21 11 11 11 11 16 16 16 16 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 10 21 23 13 15 7 9 13 14 13 14 6 19 6 19 32 33 34 32 33 34 17 24 25 17 24 25 17 24 25 5 7 5 7 5 7 26 27 28 26 27 28 26 27 28 1 12 1 12 2 18 2 18 1 11 1 11 3 18 3 18 15 29 15 29 14 29 14 29 22 30 31 22 30 31 35 36 37 35 36 37 35 36 37 -119.3571 117.0469 -0.4567 -89.9326 90.0126 0.5467 179.0822 89.942 -90.0044 -90.058 89.9956 0.0012 -178.2025 -179.9988 1.7975 -119.989 120.7065 0.3071 60.011 -59.2936 -179.693 -58.4502 -175.3847 70.8812 62.8656 -54.0689 -167.803 -178.4349 64.6307 -49.1034 -145.13 33.3741 93.3119 -88.184 -25.9328 152.5713 -179.291 61.3022 -60.2522 -61.8806 178.7126 57.1582 49.7864 -69.6204 168.8252 0.1082 -179.9481 -179.9485 -0.0048 -0.0487 179.95 -179.9923 0.0064 -0.1111 179.9434 179.9439 -0.0016 0.0978 -179.9392 -179.9568 0.0061 179.9972 -0.0026 -0.0016 179.9986 179.9598 -0.0404 -0.0045 179.9954 2.3042 -118.5646 123.0483 -179.3837 59.7475 -58.6396 179.6894 59.7335 -60.3875 -59.4765 -179.4325 60.4465 58.8446 -61.1114 178.7676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 64368 LenC2= 11556 LenP2D= 36350. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.61D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00223 0.00419 0.00447 0.00489 0.00709 0.00914 0.01101 0.01523 0.01639 0.01953 0.02051 0.02145 0.02188 0.02196 0.02266 0.02296 0.02419 0.02584 0.02947 0.03483 0.03760 0.04125 0.04321 0.04760 0.04869 0.05339 0.05435 0.05520 0.05646 0.05657 0.05671 0.05901 0.07166 0.07477 0.08281 0.08790 0.09282 0.12488 0.12944 0.13454 0.13762 0.14307 0.15538 0.15854 0.15995 0.15996 0.15999 0.16003 0.16034 0.16061 0.16079 0.16160 0.16310 0.18578 0.19968 0.20987 0.22158 0.22322 0.23833 0.24636 0.24796 0.24954 0.24970 0.25029 0.25147 0.25191 0.25322 0.25662 0.26007 0.27376 0.29430 0.29897 0.30173 0.30425 0.30609 0.32219 0.33690 0.33778 0.34212 0.34238 0.34247 0.34273 0.34313 0.34344 0.34357 0.34363 0.34480 0.34502 0.34942 0.35158 0.35651 0.36263 0.38191 0.41327 0.42225 0.43723 0.45082 0.46393 0.47050 0.49916 0.50331 0.51291 0.52476 0.59274 0.64825 0.87742 0.94258 RFO step: Lambda=-7.55037528D-08. 1 2 0.00120779 0.00000075 0.00000048 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 4.05235 4.05336 4.04487 2.81812 2.64479 2.65790 1.88112 2.38973 2.34758 2.71628 2.66189 2.79825 2.92852 2.89065 2.08964 2.91203 2.09152 2.09036 2.68693 2.68096 2.69399 2.69011 2.66250 2.66361 2.89502 2.08710 2.08447 2.08870 2.06319 2.90757 2.09418 2.09773 2.08385 2.09187 2.08199 2.08775 2.08344 2.08482 2.04672 1.90614 2.05601 2.06567 2.16099 1.92763 1.87106 1.91927 1.93768 1.91004 1.89766 1.98867 1.86919 1.87191 1.93034 1.92676 1.87203 2.11808 2.10466 2.06021 2.14573 2.07947 2.05389 2.06043 2.09383 2.12723 2.09454 2.06993 2.11870 2.10276 2.06144 2.11864 2.10897 2.14866 2.02548 1.92426 1.93091 1.94841 1.89133 1.88116 1.88595 2.08396 2.10271 2.09640 1.95535 1.91176 1.89214 1.92991 1.92180 1.84953 1.93657 1.94617 1.90208 1.90620 1.87942 1.89164 2.14531 1.89269 2.24427 1.92634 1.93336 1.93561 1.90032 1.89706 1.86971 -1.77860 2.39141 0.33121 -1.21373 2.02730 -0.00017 -3.09926 1.43228 -1.73325 -1.67599 1.44166 0.00066 3.12931 3.10696 -0.04757 -2.36564 1.78841 -0.29907 0.81143 -1.31770 2.87800 -1.12870 3.01403 1.00917 0.94437 -1.19608 3.08224 3.03918 0.89873 -1.10614 -2.92398 0.26326 1.25238 -1.84357 -0.84978 2.33746 3.04211 0.95028 -1.15066 -1.13446 3.05689 0.95595 0.93462 -1.15721 3.02503 0.08853 -3.11573 -3.02971 0.04922 0.05303 -3.09513 -3.11173 0.02330 -0.05798 -3.13574 2.98554 -0.09221 -0.00061 3.11255 -3.04799 0.06517 3.08579 -0.03925 -0.04933 3.10881 3.11736 -0.04072 0.00355 3.12866 -0.11318 -2.26143 2.01110 3.04168 0.89343 -1.11723 3.11743 1.01141 -1.06234 -1.02779 -3.13381 1.07563 1.01025 -1.09577 3.11367 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00006 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0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00098 -0.00115 -0.00093 0.00078 0.00051 -0.00031 -0.00052 -0.00137 -0.00133 -0.00103 -0.00099 0.00006 0.00003 -0.00030 -0.00033 -0.00145 -0.00142 -0.00150 -0.00109 -0.00106 -0.00114 0.00050 0.00051 0.00042 0.00059 0.00060 0.00051 0.00056 0.00057 0.00048 -0.00085 -0.00107 -0.00082 -0.00104 -0.00097 -0.00119 -0.00058 -0.00061 -0.00059 -0.00061 -0.00063 -0.00062 -0.00051 -0.00054 -0.00052 0.00012 0.00020 0.00008 0.00016 -0.00012 -0.00009 -0.00008 -0.00005 -0.00027 -0.00035 -0.00001 -0.00009 0.00010 0.00018 -0.00016 -0.00008 -0.00009 -0.00013 -0.00012 -0.00016 0.00027 0.00030 0.00019 0.00023 -0.00007 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00005 0.00005 0.00007 -0.00007 -0.00007 -0.00005 -0.00002 -0.00002 0.00000 4.05239 4.05329 4.04486 2.81801 2.64461 2.65782 1.88112 2.38973 2.34756 2.71631 2.66185 2.79824 2.92842 2.89091 2.08966 2.91203 2.09151 2.09034 2.68701 2.68087 2.69396 2.69020 2.66254 2.66351 2.89506 2.08709 2.08447 2.08871 2.06319 2.90757 2.09418 2.09771 2.08382 2.09190 2.08198 2.08775 2.08343 2.08480 2.04701 1.90628 2.05607 2.06560 2.16098 1.92750 1.87111 1.91923 1.93786 1.91017 1.89748 1.98853 1.86922 1.87194 1.93039 1.92676 1.87209 2.11816 2.10453 2.06026 2.14585 2.07942 2.05385 2.06050 2.09379 2.12720 2.09453 2.06997 2.11867 2.10269 2.06148 2.11868 2.10902 2.14867 2.02542 1.92435 1.93090 1.94833 1.89131 1.88114 1.88599 2.08397 2.10265 2.09645 1.95536 1.91167 1.89217 1.92991 1.92183 1.84955 1.93651 1.94623 1.90208 1.90618 1.87941 1.89167 2.14529 1.89268 2.24431 1.92636 1.93332 1.93559 1.90033 1.89708 1.86972 -1.77957 2.39026 0.33028 -1.21295 2.02782 -0.00048 -3.09977 1.43091 -1.73458 -1.67702 1.44067 0.00072 3.12934 3.10666 -0.04791 -2.36709 1.78699 -0.30057 0.81034 -1.31876 2.87686 -1.12820 3.01454 1.00959 0.94496 -1.19548 3.08275 3.03974 0.89929 -1.10566 -2.92483 0.26219 1.25157 -1.84460 -0.85074 2.33627 3.04153 0.94968 -1.15125 -1.13507 3.05626 0.95533 0.93411 -1.15775 3.02451 0.08865 -3.11553 -3.02962 0.04938 0.05291 -3.09522 -3.11181 0.02325 -0.05826 -3.13609 2.98553 -0.09230 -0.00051 3.11272 -3.04815 0.06509 3.08570 -0.03938 -0.04945 3.10865 3.11763 -0.04041 0.00374 3.12889 -0.11325 -2.26144 2.01110 3.04164 0.89345 -1.11720 3.11748 1.01146 -1.06227 -1.02785 -3.13388 1.07558 1.01023 -1.09579 3.11366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.004786 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 16 17 17 17 18 19 19 19 20 20 20 22 22 22 13 14 15 9 12 21 38 16 21 11 16 20 10 21 23 17 24 25 13 14 13 15 18 18 19 26 27 28 29 22 30 31 32 33 34 35 36 37 2.1444 2.1449 2.1405 1.4913 1.3996 1.4065 0.9954 1.2646 1.2423 1.4374 1.4086 1.4808 1.5497 1.5297 1.1058 1.541 1.1068 1.1062 1.4219 1.4187 1.4256 1.4235 1.4089 1.4095 1.532 1.1044 1.1031 1.1053 1.0918 1.5386 1.1082 1.1101 1.1027 1.107 1.1017 1.1048 1.1025 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 21 11 11 16 4 4 4 10 10 21 9 9 9 17 17 24 8 8 13 4 4 13 1 1 11 2 2 11 3 3 12 6 6 8 10 10 10 26 26 27 14 14 15 16 16 16 22 22 30 8 8 8 32 32 33 5 5 7 19 19 19 35 35 36 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 12 38 16 20 20 10 21 23 21 23 23 17 24 25 24 25 25 13 14 14 13 15 15 11 12 12 11 18 18 12 18 18 8 19 19 26 27 28 27 28 28 15 29 29 22 30 31 30 31 31 32 33 34 33 34 34 7 9 9 35 36 37 36 37 37 117.2683 109.2139 117.8006 118.354 123.8156 110.4452 107.2037 109.9663 111.021 109.4369 108.7279 113.9427 107.0968 107.2525 110.6001 110.3952 107.2596 121.3568 120.5879 118.0416 122.9412 119.1451 117.6792 118.0538 119.9678 121.8811 120.0081 118.5982 121.3927 120.4795 118.1118 121.3893 120.8349 123.1093 116.0514 110.2519 110.6332 111.6359 108.365 107.7823 108.0568 119.4021 120.4765 120.1146 112.033 109.536 108.4115 110.576 110.1109 105.9702 110.9571 111.5076 108.9814 109.2172 107.6831 108.3828 122.917 108.443 128.5873 110.3714 110.7731 110.9025 108.8802 108.6937 107.1264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 9 9 38 38 16 16 20 20 11 11 20 20 11 11 11 16 16 16 4 4 4 21 21 21 23 23 23 4 4 10 10 23 23 9 9 9 24 24 24 25 25 25 8 8 14 14 8 8 13 13 4 4 15 15 4 4 13 13 2 2 11 11 3 3 12 12 6 6 6 8 8 8 16 16 16 30 30 30 31 31 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 9 9 9 12 12 21 21 11 11 11 11 16 16 16 16 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 21 23 13 15 7 9 13 14 13 14 6 19 6 19 32 33 34 32 33 34 17 24 25 17 24 25 17 24 25 5 7 5 7 5 7 26 27 28 26 27 28 26 27 28 1 12 1 12 2 18 2 18 1 11 1 11 3 18 3 18 15 29 15 29 14 29 14 29 22 30 31 22 30 31 35 36 37 35 36 37 35 36 -101.906 137.0176 18.9772 -69.5414 116.1558 -0.0095 -177.5744 82.0637 -99.3081 -96.0272 82.601 0.0378 179.2964 178.0157 -2.7258 -135.5412 102.4686 -17.1354 46.4914 -75.4989 164.8972 -64.6697 172.6914 57.8212 54.1083 -68.5306 176.5992 174.1321 51.4932 -63.377 -167.5317 15.0836 71.7561 -105.6286 -48.6885 133.9268 174.3002 54.4473 -65.9281 -65.0 175.1471 54.7718 53.5496 -66.3033 173.3214 5.0726 -178.518 -173.5894 2.82 3.0382 -177.3378 -178.2891 1.335 -3.3223 -179.6645 171.0591 -5.2831 -0.035 178.3357 -174.6368 3.7339 176.803 -2.2491 -2.8262 178.1217 178.6115 -2.3329 0.2034 179.2591 -6.4847 -129.5706 115.2276 174.2754 51.1895 -64.0123 178.6157 57.9496 -60.8674 -58.8878 -179.5539 61.6291 57.8831 -62.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129523 0.000000 6.083407 5.964829 0.000000 3.192186 6.254558 3.228820 0.000000 3.866407 8.352528 6.017796 3.504154 0.000000 4.040632 4.063558 6.836423 5.467316 5.749794 0.000000 3.267853 8.514885 5.815397 2.787527 2.274633 6.556987 0.000000 3.242454 3.268231 6.284116 4.820354 6.266058 2.347908 6.233985 0.000000 3.674996 7.013763 3.718138 1.424487 2.366714 5.605397 2.435421 5.534928 0.000000 5.160938 7.963851 3.427876 2.410981 3.242048 6.944491 3.287717 6.902986 1.529652 0.000000 3.081003 3.088713 4.835234 3.630191 5.601321 2.831067 5.521627 1.449066 4.431073 5.678369 0.000000 3.054186 4.888708 3.066852 1.366193 4.250964 4.489632 3.890104 3.699054 2.378140 3.433621 2.375057 0.000000 2.119480 4.388145 4.374146 2.395223 4.453476 3.460219 4.165450 2.425188 3.229583 4.561210 1.371722 1.394772 0.000000 4.388951 2.100236 4.337616 4.155860 6.444695 3.456238 6.466839 2.418874 4.964628 5.961421 1.372012 2.789684 2.415963 0.000000 4.373986 4.335724 2.093388 2.387111 5.295327 4.922943 5.124349 4.191487 3.221369 3.827467 2.742431 1.394906 2.415910 2.415867 0.000000 3.739197 3.769569 7.075718 5.563447 6.267522 1.233700 6.673700 1.412826 5.970854 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6.478668 3.777361 4.748977 5.226502 2.465812 2.470511 2.821681 1.408937 1.409520 4.645142 5.993375 0.000000 4.588878 4.766235 8.713524 7.017824 8.086216 2.462240 8.404240 2.495316 7.195496 8.345451 3.818786 6.003126 4.648476 4.718432 6.586240 1.531978 9.673967 6.056244 0.000000 3.833288 3.707739 7.201696 5.812905 7.910212 3.696247 7.409086 1.480772 6.560910 7.825385 2.506084 4.707652 3.435415 3.312703 5.134646 2.549216 8.840701 4.573504 2.909831 0.000000 3.621577 8.414051 5.394376 2.431711 1.406501 6.239993 1.242287 6.339554 1.529666 2.538135 5.501877 3.608933 4.100210 6.315620 4.808781 6.639661 3.013868 6.044216 7.834707 7.181875 0.000000 5.409706 5.877389 9.639372 7.837104 8.348950 2.827315 9.053134 3.829943 7.743551 8.788133 4.981218 6.931832 5.651832 5.855757 7.569700 2.546141 10.215537 7.114900 1.538622 4.434951 8.348252 0.000000 3.077646 6.759130 4.767562 2.138434 2.541550 4.358117 3.244023 4.904393 1.105790 2.182855 4.038461 2.546185 2.852139 4.784622 3.673546 4.991452 3.529847 4.660796 6.317346 6.055579 2.156116 6.746622 0.000000 5.426922 8.522426 5.016641 3.427092 2.733160 6.386096 3.892632 7.194254 2.152917 1.106785 6.182445 4.254784 5.058421 6.592098 4.911433 7.217954 2.190835 6.064105 8.567102 8.395194 2.815488 8.821817 2.421603 0.000000 5.311991 7.191666 3.367207 2.692588 3.984918 5.884733 4.374809 6.428264 2.154536 1.106169 5.211246 3.180203 4.258698 5.298224 3.414768 6.651935 2.187763 4.541993 8.128931 7.621327 3.471899 8.590371 2.501892 1.781876 0.000000 7.014367 9.411688 4.243494 4.035601 4.514721 8.298779 4.554814 8.653619 3.537518 2.184643 7.393393 5.035521 6.276854 7.460370 5.217496 8.996880 1.104446 6.503522 10.452686 9.701297 4.054746 10.937307 4.352680 2.566749 2.490488 0.000000 5.918537 8.506747 3.256918 2.734803 4.257222 7.728442 3.462391 7.630803 2.813854 2.188448 6.342286 3.859518 5.160700 6.458119 4.121609 8.203600 1.103054 5.507248 9.648838 8.495074 3.286067 10.345418 3.846675 3.106197 2.576890 1.790029 0.000000 6.162683 9.713811 4.962003 3.580203 3.235283 8.181031 3.033670 8.384566 2.918498 2.202791 7.252077 4.877601 5.943776 7.623600 5.486591 8.753539 1.105295 6.869244 10.112201 9.311116 2.751219 10.616389 3.876641 2.523257 3.113556 1.785247 1.787236 0.000000 6.048653 3.134820 3.112813 4.606217 7.960126 5.394993 7.379541 4.654816 5.623237 5.892105 3.453814 3.456462 3.913343 2.176575 2.173243 5.490082 6.538285 1.091791 6.844308 5.355206 6.960409 7.889166 5.595985 6.743471 5.093600 6.909648 6.002264 7.487945 0.000000 4.293455 5.392501 9.030307 7.083839 8.030225 3.216769 8.190277 2.718808 7.305407 8.588387 4.096479 6.173064 4.756445 5.163199 6.896907 2.170367 9.843072 6.482600 1.108194 2.703962 7.753451 2.189511 6.493941 8.837521 8.493668 10.701014 9.778845 10.187454 7.337194 0.000000 5.421738 4.335502 9.019904 7.650802 9.044812 3.131216 9.234552 2.792633 7.971693 9.078275 4.134321 6.515736 5.200853 4.770983 6.903499 2.157186 10.377409 6.165947 1.110071 2.906581 8.700206 2.184984 7.139467 9.369773 8.768317 11.127231 10.278899 10.884650 6.825735 1.771238 0.000000 4.828005 3.680398 8.052024 6.847363 8.884885 4.018694 8.488018 2.139335 7.555285 8.774413 3.326033 5.684314 4.422641 3.900512 5.988300 2.800270 9.841383 5.242776 2.688730 1.102724 8.218954 4.202655 6.982436 9.306551 8.506843 10.668099 9.513568 10.343850 5.898854 2.570414 2.296028 0.000000 3.449565 4.803157 7.702639 5.909821 7.655994 4.135893 7.097346 2.149418 6.584796 7.971064 3.134390 5.001998 3.681909 4.175577 5.667627 2.993074 8.947080 5.335641 3.122743 1.106972 6.973840 4.559538 6.102037 8.501456 7.918861 9.881162 8.624103 9.292742 6.201410 2.527990 3.347785 1.801379 0.000000 4.188937 3.477955 6.688008 5.641464 8.158719 4.432508 7.383506 2.113718 6.607233 7.820835 2.554622 4.511132 3.456200 3.034618 4.743699 3.419034 8.694000 4.130957 3.966897 1.101743 7.266957 5.489153 6.264047 8.513357 7.579951 9.540343 8.220937 9.205560 4.821814 3.804000 3.859843 1.779861 1.791217 0.000000 6.247436 6.615729 10.681848 8.850559 9.272537 3.920072 9.956080 4.663383 8.773892 9.856345 5.921148 7.949455 6.628727 6.782819 8.590720 3.502799 11.273429 8.089103 2.184348 5.003717 9.301127 1.104791 7.785877 9.877398 9.683962 12.014273 11.394837 11.642312 8.839755 2.527270 2.514721 4.596822 5.035480 6.077226 0.000000 5.965814 5.647285 9.545131 8.016177 8.624061 2.721473 9.448526 4.145764 7.883141 8.770622 5.131065 7.052451 5.886825 5.798616 7.542021 2.792386 10.241319 7.002360 2.187729 4.948421 8.644540 1.102507 6.856791 8.770763 8.458248 10.872960 10.408007 10.724085 7.682316 3.107453 2.551186 4.683086 5.272712 5.921929 1.795655 0.000000 4.977805 6.508468 9.576542 7.497204 7.570286 2.839377 8.447828 4.110604 7.229068 8.283892 5.118514 6.757537 5.517190 6.143583 7.556785 2.817549 9.720660 7.302506 2.189916 4.841105 7.709132 1.103238 6.202362 8.220581 8.195355 10.458030 9.935624 10.035923 8.159692 2.552008 3.106574 4.828925 4.800780 5.896018 1.794156 1.774549 0.000000 4.688592 10.040545 7.289706 4.387717 0.995445 7.238280 2.411381 7.655017 3.261064 3.873895 7.056639 5.467555 5.716048 8.017728 6.710005 7.702495 4.261331 7.885625 8.694314 8.489907 1.972483 8.942679 3.487767 3.589477 4.900709 5.108106 4.824693 3.615816 8.826845 8.536526 9.680869 9.475041 8.125619 8.744272 9.808029 9.298046 8.115293 0.000000 0.1307086 0.0953924 0.0601262 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 64368 LenC2= 11486 LenP2D= 36004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.98D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.371261042274 -930.837169797390 0.534091244883 -931.480704907096 -0.643535109706 -931.672288258007 -0.191583350911 -931.775182387361 -0.102894129354 -931.816159379860 -0.040976992498 -931.821652711215 -0.005493331355 -931.822613472545 -0.000960761330 -931.822660296921 -0.000046824377 -931.822671901957 -0.000011605036 -931.822674799380 -0.000002897423 -931.822675409404 -0.000000610024 -931.822675478868 -0.000000069464 -931.822675485333 -0.000000006465 -931.822675487005 -0.000000001672 -931.822675487087 -0.000000000082 -931.822675487055 0.000000000032 -931.822675487067 -0.000000000012 -931.822675487 18 9.049928192768e+02 -5.655983232990e+03 2.072119265860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306871. IVT= 217271 IEndB= 217271 NGot= 2818572288 MDV= 2285653898 LenX= 2285653898 LenY= 2285588432 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.89473447e-01 7.74293710e-03 2.83566396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008342544 -0.001214972 0.003324980 0.011319297 0.002314434 -0.000925923 -0.007071674 0.017122104 0.001204209 -0.009514957 0.006296645 0.030451023 0.004276255 -0.004691880 -0.030342994 -0.027742923 0.007149822 -0.035934830 -0.013641050 -0.015685236 0.033434519 -0.001667530 -0.002348083 -0.010430396 -0.007324188 0.001870114 -0.028978217 -0.021100505 -0.026505486 -0.007069847 0.060038608 -0.033383936 0.010812094 -0.008169043 -0.003389050 -0.000867597 -0.018581188 -0.010359270 0.005361690 -0.010410931 0.027402525 -0.009840328 0.006647085 0.009299045 -0.002767145 0.017984535 -0.004874807 0.032490570 -0.002387866 0.005070879 0.003877779 -0.000704004 0.017184290 -0.005314995 0.000583742 0.002852172 0.002070940 0.000596947 -0.002178361 -0.005939263 -0.000799075 0.017501606 -0.002877009 -0.000296580 -0.001615624 -0.004560974 0.003816552 -0.000575196 -0.004392334 -0.000447558 -0.007102438 -0.006676032 0.008979543 0.009201044 -0.000556307 -0.005922503 0.003177246 -0.002038571 0.002548806 0.002217010 0.005363225 -0.000356933 -0.005529396 0.003597586 -0.000482891 0.002751179 -0.001016300 0.000088592 -0.002597386 0.009688067 0.005564589 0.004204754 0.007538038 0.007122756 0.004143834 0.003994829 0.000584726 -0.005425671 0.007232571 -0.002703820 0.002326634 0.001656237 0.006051625 -0.003303592 0.002689182 0.000054530 0.002389747 -0.004793020 -0.003463520 -0.002560971 -0.003156698 -0.001811995 -0.011133728 0.003691241 0.060038608 0.012630587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.857103595352 -931.857116606830 -0.000013011478 -931.857116341308 0.000000265522 -931.857116684453 -0.000000343145 -931.857116693008 -0.000000008555 -931.857116699069 -0.000000006061 -931.857116699516 -0.000000000447 -931.857116699559 -0.000000000043 -931.857116699541 0.000000000018 -931.857116700 9 9.035970930958e+02 -5.587939354845e+03 2.038949750944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306871. IVT= 217271 IEndB= 217271 NGot= 2818572288 MDV= 2285653898 LenX= 2285653898 LenY= 2285588432 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819349 -18.805829 -18.777057 -18.736244 -14.048416 -10.046734 -10.004838 -10.004009 -9.988878 -9.985771 -9.981690 -9.979289 -9.978961 -9.946628 -9.944972 -9.914097 -9.913097 -9.885065 -9.884739 -1.026567 -0.985638 -0.954063 -0.946843 -0.876805 -0.815484 -0.749348 -0.735457 -0.719723 -0.704605 -0.664417 -0.663577 -0.656287 -0.644741 -0.640536 -0.596548 -0.582854 -0.568711 -0.556671 -0.539129 -0.511100 -0.477612 -0.476743 -0.466179 -0.455337 -0.441090 -0.430282 -0.424822 -0.421450 -0.414744 -0.398313 -0.395037 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.03829 0.96523 1.08290 0.71270 1.02633 0.81883 0.33141 0.78773 0.04407 0.01822 0.02810 1.03679 0.96262 0.79521 0.97908 1.05196 0.43106 0.69522 0.83208 0.01783 0.03433 0.02770 1.03672 0.96116 0.81485 0.94848 1.05986 0.45474 0.64818 0.84611 0.01700 0.03027 0.02873 1.13232 0.85938 0.94155 0.92018 1.08723 1.18160 1.16128 0.28105 0.32962 0.37530 1.13237 0.85937 0.95356 0.89290 1.23309 1.02130 1.18865 0.47261 0.24333 0.41860 1.13252 0.85917 0.97255 0.86876 1.17073 1.12587 1.08065 0.35569 0.40318 0.27542 1.13256 0.85910 0.98106 0.85223 1.03877 1.27242 1.05859 0.34733 0.43346 0.21283 1.15916 0.83102 0.80982 0.75913 0.99749 1.11712 0.97256 0.18261 0.32944 0.11903 1.17447 0.81392 0.74656 0.61195 0.93833 0.78991 0.81232 0.11407 0.05239 0.05530 1.17430 0.81421 0.72762 0.63161 0.86270 0.91865 0.87728 0.04967 0.18251 0.14224 1.17435 0.81398 0.75823 0.33090 0.85004 0.88559 0.83595 -0.18140 -0.34978 0.12159 1.17439 0.81393 0.76662 0.31337 0.81180 0.89364 0.83713 -0.04681 -0.29579 0.13755 1.17453 0.81376 0.73636 0.78055 0.91839 0.78244 0.82321 0.18827 0.11196 0.28095 1.17454 0.81381 0.74067 0.75094 0.82332 0.88363 0.81747 0.14212 0.10073 0.27534 1.17453 0.81387 0.73922 0.76718 0.83560 0.87238 0.81863 0.15461 0.10936 0.29169 1.17461 0.81406 0.79135 0.26723 0.86679 0.77271 0.81882 0.08384 0.12010 0.05844 1.17422 0.81438 0.72328 0.69691 0.86825 0.92425 0.92118 0.14471 0.21338 0.20007 1.17438 0.81402 0.75828 0.50380 0.88350 0.95562 0.78171 -0.14297 0.18984 0.19678 1.17425 0.81419 0.72409 0.64663 0.87286 0.89667 0.91173 0.14959 0.15077 0.12474 1.17426 0.81434 0.73285 0.72406 0.91997 0.96319 0.80100 0.17564 0.23308 0.11075 1.17468 0.81387 0.81008 0.25053 0.74826 0.83570 0.83610 0.17716 0.12217 0.07700 1.17423 0.81436 0.72414 0.69651 0.92192 0.90409 0.88242 0.20668 0.20365 0.15244 0.50860 0.20439 0.50943 0.25485 0.51111 0.25493 0.51052 0.27268 0.50717 0.24218 0.51154 0.26459 0.51035 0.21311 0.51064 0.25626 0.50802 0.25740 0.51252 0.23736 0.51047 0.23634 0.51011 0.23790 0.51091 0.28077 0.50844 0.25259 0.50910 0.25991 0.47224 0.14466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I I I O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.146188 0.136115 0.153901 -0.269501 -0.415783 -0.244525 -0.188356 -0.277378 -0.109239 -0.380791 0.760544 0.594170 -0.610424 -0.522547 -0.577075 0.232066 -0.680644 -0.114965 -0.465532 -0.649134 0.154459 -0.680443 0.287007 0.235721 0.233951 0.216802 0.250654 0.223868 0.276532 0.233097 0.234585 0.250122 0.253191 0.251984 0.208320 0.238969 0.230990 0.383101 0.00000 7.35105797e-01 -3.03884831e-01 2.37373176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8685 -0.7724 0.6033 2.1099 -152.8616 -159.5329 -182.8480 1.8863 20.0222 -1.5393 12.2193 5.5479 -17.7672 1.8863 20.0222 -1.5393 24.6336 -236.1792 -116.3754 -41.1996 -81.4263 -56.0928 12.6451 -58.2786 -33.6102 -10.8616 -8428.8005 -4615.8518 -1143.6702 -48.3702 255.4594 65.8203 -83.0494 158.8689 -12.7487 -2055.5692 -1777.2826 -1064.8393 8.7275 16.5662 -74.0440 0 -931.8571167 5.831E-9 2.256E-5 9.0847331,4.1247542,-13.2094873,1.4024131,14.8859861,-1.1444313 C01 [X(C14H16I3N1O4)] 0.7351058 -0.3038848 0.2373732 @ -0.000009459 -0.000011324 -0.000010396 0.000000644 -0.000005171 0.000012611 0.000002988 0.000002233 0.000011904 0.000026953 0.000001765 -0.000102205 -0.000011904 0.000018269 0.000016611 0.000002578 -0.000000371 0.000001351 0.000018275 -0.000012421 -0.000039515 -0.000001942 0.000022106 -0.000015876 0.000004419 0.000095231 0.000015696 0.000031732 0.000001473 -0.000023274 0.000011968 0.000026703 -0.000000677 -0.000065730 -0.000031498 0.000064824 -0.000015884 0.000012034 -0.000002692 -0.000012360 -0.000025897 0.000004602 0.000070892 0.000011547 0.000000653 -0.000004119 -0.000003516 0.000017906 -0.000022631 0.000002982 0.000010861 -0.000038372 -0.000008137 0.000005066 0.000007472 0.000008300 -0.000035626 0.000002146 -0.000000416 -0.000001910 -0.000009251 -0.000071736 0.000042550 0.000011545 -0.000007656 0.000005987 0.000007614 -0.000019225 0.000021625 -0.000001088 0.000013050 0.000008717 -0.000022163 -0.000012230 0.000008406 0.000007869 -0.000000917 0.000018051 0.000003760 -0.000005652 -0.000001045 0.000006449 0.000006458 -0.000006552 0.000007262 -0.000005217 0.000009050 -0.000004071 -0.000000764 -0.000005874 -0.000005152 -0.000002496 0.000000579 -0.000008187 -0.000003703 -0.000000993 0.000003444 -0.000002001 -0.000003154 0.000007768 -0.000009529 -0.000004637 -0.000009556 0.000008581 -0.000010625 -0.000001467 0.000006856 0.000000380 0.000003075 0.000014241 -0.000003603 0.000004484 -0.000011957 -0.000008775 626.8675100000003 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000032302 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 626.8675100000003 0 1 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27176.inp" -scrdir="/scratch/" chk=000032302-Freq.chk nprocshared=8 mem=21GB #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 000032302 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 38 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000721 0.000162 0.119542 0.028001 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.135891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.5353412637 255 577 255 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.149393 0.000000 6.184735 6.093479 0.000000 3.329770 6.384657 3.250987 0.000000 4.213954 9.206007 6.509583 3.654738 0.000000 3.844661 4.248764 6.890522 5.337613 6.455525 0.000000 3.906385 8.899203 5.667617 2.799844 2.328207 7.049297 0.000000 3.249972 3.282953 6.415853 4.975000 6.968351 2.325824 6.784926 0.000000 3.513326 7.210274 4.216884 1.491287 2.383152 5.312664 2.500718 5.538272 0.000000 5.028785 7.881579 3.986343 2.498016 3.011293 6.218155 3.460365 6.701621 1.549706 0.000000 3.080280 3.107615 4.979460 3.781946 6.293722 2.733503 5.962979 1.437391 4.513840 5.561991 0.000000 3.112059 4.986078 3.114344 1.399565 4.670840 4.353757 4.046752 3.805970 2.468849 3.398669 2.489011 0.000000 2.144410 4.435035 4.437573 2.482141 4.972993 3.292542 4.545250 2.492950 3.201270 4.404427 1.421861 1.425598 0.000000 4.410484 2.144945 4.401723 4.241436 7.191192 3.532063 6.781173 2.480759 5.126538 5.878679 1.418700 2.842701 2.435367 0.000000 4.431744 4.410735 2.140456 2.434318 5.877104 4.894675 5.216178 4.277804 3.530258 3.979605 2.840611 1.423547 2.438077 2.433469 0.000000 3.652831 3.901442 7.215751 5.618138 6.999333 1.264589 7.267456 1.408612 5.839637 6.927402 2.436992 4.550100 3.262212 3.386418 5.103231 0.000000 6.009898 8.886977 3.990120 3.085537 3.657793 7.637279 3.477801 7.853915 2.591229 1.540980 6.632682 4.230297 5.421855 6.845578 4.636912 8.246762 0.000000 4.958753 3.078802 3.067816 3.734167 7.033245 4.567070 6.478668 3.777362 4.748978 5.226503 2.465813 2.470511 2.821681 1.408937 1.409520 4.645143 5.993375 0.000000 4.588879 4.766236 8.713525 7.017825 8.086217 2.462240 8.404241 2.495316 7.195497 8.345452 3.818787 6.003126 4.648476 4.718432 6.586240 1.531979 9.673967 6.056245 0.000000 3.833288 3.707739 7.201696 5.812905 7.910213 3.696248 7.409086 1.480773 6.560911 7.825385 2.506083 4.707651 3.435415 3.312703 5.134646 2.549217 8.840701 4.573505 2.909832 0.000000 3.621576 8.414050 5.394377 2.431710 1.406501 6.239993 1.242287 6.339553 1.529666 2.538136 5.501877 3.608933 4.100210 6.315620 4.808781 6.639661 3.013868 6.044216 7.834707 7.181875 0.000000 5.409706 5.877388 9.639373 7.837104 8.348950 2.827315 9.053135 3.829942 7.743551 8.788134 4.981218 6.931832 5.651832 5.855756 7.569699 2.546140 10.215536 7.114900 1.538622 4.434951 8.348251 0.000000 3.077645 6.759129 4.767561 2.138434 2.541551 4.358117 3.244024 4.904392 1.105790 2.182856 4.038461 2.546185 2.852139 4.784621 3.673545 4.991451 3.529847 4.660796 6.317346 6.055578 2.156116 6.746621 0.000000 5.426921 8.522426 5.016641 3.427092 2.733160 6.386097 3.892633 7.194254 2.152917 1.106785 6.182446 4.254785 5.058422 6.592098 4.911434 7.217954 2.190835 6.064105 8.567103 8.395194 2.815488 8.821817 2.421604 0.000000 5.311990 7.191666 3.367207 2.692588 3.984918 5.884733 4.374809 6.428264 2.154536 1.106170 5.211246 3.180203 4.258698 5.298224 3.414768 6.651935 2.187764 4.541993 8.128931 7.621326 3.471898 8.590371 2.501892 1.781876 0.000000 7.014367 9.411688 4.243495 4.035601 4.514721 8.298779 4.554814 8.653619 3.537518 2.184642 7.393394 5.035522 6.276854 7.460370 5.217496 8.996880 1.104447 6.503522 10.452686 9.701298 4.054747 10.937307 4.352680 2.566749 2.490488 0.000000 5.918536 8.506746 3.256918 2.734802 4.257222 7.728442 3.462390 7.630802 2.813853 2.188447 6.342286 3.859518 5.160700 6.458119 4.121608 8.203600 1.103054 5.507248 9.648838 8.495074 3.286067 10.345418 3.846675 3.106197 2.576891 1.790030 0.000000 6.162684 9.713811 4.962003 3.580202 3.235284 8.181031 3.033670 8.384566 2.918498 2.202791 7.252078 4.877602 5.943776 7.623601 5.486591 8.753540 1.105294 6.869244 10.112202 9.311117 2.751220 10.616390 3.876641 2.523257 3.113556 1.785248 1.787236 0.000000 6.048653 3.134820 3.112813 4.606217 7.960126 5.394994 7.379541 4.654816 5.623237 5.892106 3.453814 3.456462 3.913343 2.176575 2.173243 5.490083 6.538285 1.091790 6.844308 5.355206 6.960409 7.889166 5.595985 6.743472 5.093600 6.909648 6.002264 7.487945 0.000000 4.293455 5.392501 9.030308 7.083839 8.030226 3.216769 8.190278 2.718808 7.305408 8.588388 4.096479 6.173064 4.756446 5.163199 6.896907 2.170367 9.843072 6.482601 1.108194 2.703963 7.753451 2.189511 6.493941 8.837522 8.493668 10.701015 9.778845 10.187454 7.337194 0.000000 5.421738 4.335503 9.019905 7.650803 9.044813 3.131216 9.234553 2.792634 7.971693 9.078276 4.134321 6.515736 5.200853 4.770983 6.903499 2.157186 10.377410 6.165948 1.110071 2.906582 8.700206 2.184983 7.139467 9.369774 8.768317 11.127232 10.278899 10.884651 6.825735 1.771238 0.000000 4.828005 3.680398 8.052024 6.847364 8.884885 4.018694 8.488018 2.139335 7.555285 8.774413 3.326033 5.684314 4.422641 3.900512 5.988300 2.800270 9.841383 5.242776 2.688730 1.102724 8.218953 4.202654 6.982436 9.306551 8.506843 10.668099 9.513567 10.343851 5.898855 2.570414 2.296027 0.000000 3.449564 4.803158 7.702639 5.909821 7.655994 4.135893 7.097346 2.149418 6.584796 7.971064 3.134389 5.001997 3.681909 4.175577 5.667627 2.993074 8.947079 5.335641 3.122743 1.106973 6.973839 4.559538 6.102036 8.501455 7.918860 9.881162 8.624102 9.292742 6.201410 2.527990 3.347785 1.801379 0.000000 4.188937 3.477955 6.688008 5.641465 8.158720 4.432508 7.383506 2.113719 6.607234 7.820836 2.554622 4.511132 3.456199 3.034618 4.743699 3.419035 8.694000 4.130957 3.966897 1.101742 7.266957 5.489152 6.264047 8.513358 7.579951 9.540344 8.220937 9.205560 4.821814 3.804000 3.859843 1.779861 1.791218 0.000000 6.247436 6.615728 10.681849 8.850559 9.272538 3.920071 9.956081 4.663383 8.773892 9.856346 5.921148 7.949454 6.628727 6.782818 8.590721 3.502798 11.273429 8.089103 2.184348 5.003718 9.301126 1.104791 7.785877 9.877398 9.683962 12.014273 11.394836 11.642312 8.839755 2.527270 2.514720 4.596822 5.035480 6.077226 0.000000 5.965814 5.647284 9.545132 8.016177 8.624061 2.721472 9.448526 4.145763 7.883142 8.770623 5.131065 7.052450 5.886825 5.798616 7.542020 2.792385 10.241319 7.002360 2.187729 4.948421 8.644539 1.102507 6.856791 8.770763 8.458247 10.872960 10.408007 10.724086 7.682316 3.107453 2.551186 4.683086 5.272712 5.921929 1.795655 0.000000 4.977805 6.508468 9.576542 7.497204 7.570287 2.839376 8.447828 4.110603 7.229068 8.283892 5.118514 6.757537 5.517191 6.143582 7.556784 2.817548 9.720660 7.302506 2.189917 4.841105 7.709132 1.103238 6.202362 8.220580 8.195355 10.458030 9.935623 10.035923 8.159692 2.552009 3.106574 4.828925 4.800780 5.896018 1.794157 1.774549 0.000000 4.688592 10.040546 7.289706 4.387717 0.995446 7.238280 2.411381 7.655017 3.261064 3.873895 7.056640 5.467555 5.716049 8.017728 6.710006 7.702495 4.261331 7.885625 8.694314 8.489907 1.972484 8.942679 3.487768 3.589477 4.900710 5.108107 4.824693 3.615817 8.826845 8.536527 9.680870 9.475041 8.125618 8.744273 9.808029 9.298047 8.115293 0.000000 C14H16I3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626.8675100000003 AuxInfo=1/0/N:17,22,20,10,19,18,14,15,9,16,13,11,12,21,2,3,1,8,6,5,7,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIOOO1O1NCCC3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s8;s4;s1s11s12;s2s11;s3s12;s6s8;s10;s14s15;s16;s8;s5s7s9;s19;s9;s10;s10;s17;s17;s17;s18;s19;s19;s20;s20;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1307086 0.0953924 0.0601262 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= 13041 NPrTT= 64368 LenC2= 11486 LenP2D= 36004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.98D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.429462115017 -930.832753198020 0.596708916997 -931.532673946887 -0.699920748867 -931.732553085403 -0.199879138516 -931.801845257267 -0.069292171863 -931.849297112274 -0.047451855007 -931.855636336634 -0.006339224360 -931.856615652880 -0.000979316246 -931.856715755229 -0.000100102350 -931.856724161324 -0.000008406095 -931.856726230354 -0.000002069030 -931.856726491652 -0.000000261299 -931.856726517241 -0.000000025589 -931.856726523168 -0.000000005927 -931.856726525057 -0.000000001889 -931.856726525456 -0.000000000399 -931.856726525510 -0.000000000054 -931.856726525475 0.000000000035 -931.856726525 18 9.035974164519e+02 -5.587939972051e+03 2.038950487810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541307287. IVT= 217687 IEndB= 217687 NGot= 2818572288 MDV= 2285653482 LenX= 2285653482 LenY= 2285588016 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571649 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=541101120. 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= 32640 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.07D+02 8.20D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.51D+02 2.44D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.13D-01 8.35D-02. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.62D-04 1.45D-03. 93 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.98D-08 1.78D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.01D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.934 3.518 284.502 -2.287 -6.933 150.114 512.504 -2.989 498.378 -0.106 -22.361 285.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3147.900S 2017-04-30T23:44:27.000+02:00 -18.81935 -18.80584 -18.77705 -18.73625 -14.04841 -10.04674 -10.00483 -10.00399 -9.98887 -9.98576 -9.98168 -9.97927 -9.97894 -9.94662 -9.94498 -9.91411 -9.91309 -9.88506 -9.88475 -1.02656 -0.98564 -0.95406 -0.94684 -0.87680 -0.81548 -0.74934 -0.73544 -0.71971 -0.70461 -0.66440 -0.66357 -0.65627 -0.64473 -0.64052 -0.59655 -0.58285 -0.56870 -0.55667 -0.53913 -0.51110 -0.47760 -0.47674 -0.46618 -0.45534 -0.44109 -0.43028 -0.42483 -0.42145 -0.41474 -0.39830 -0.39504 -0.39429 -0.38543 -0.37450 -0.36980 -0.35468 -0.35127 -0.34612 -0.34195 -0.34018 -0.33371 -0.32963 -0.32340 -0.31505 -0.31474 -0.30678 -0.30152 -0.29431 -0.28592 -0.28366 -0.26020 -0.25194 -0.24746 -0.24488 -0.24253 -0.23775 -0.22877 -0.22083 -0.21696 -0.20601 -0.10894 -0.07828 -0.07348 -0.06845 -0.06577 -0.05999 -0.03000 0.00849 0.01687 0.02516 0.02609 0.03857 0.03886 0.04226 0.04714 0.04893 0.05369 0.06359 0.06599 0.08117 0.10281 0.10439 0.11365 0.11946 0.12374 0.12843 0.13054 0.14119 0.14474 0.15316 0.15434 0.16024 0.16652 0.16771 0.16984 0.17542 0.18267 0.18676 0.19213 0.19354 0.20021 0.20221 0.20548 0.21117 0.21666 0.22019 0.23636 0.24424 0.24842 0.26354 0.27471 0.27714 0.29058 0.29304 0.29751 0.30309 0.30899 0.31830 0.32233 0.32787 0.32953 0.33422 0.33547 0.34206 0.35740 0.35856 0.36661 0.38288 0.38413 0.39658 0.39944 0.40190 0.40677 0.41321 0.42322 0.42818 0.43125 0.43985 0.44509 0.44576 0.46402 0.46413 0.47204 0.47981 0.48511 0.49933 0.51369 0.51702 0.53242 0.54592 0.55698 0.58651 0.60436 0.61153 0.61722 0.62701 0.63624 0.64854 0.66619 0.67937 0.70432 0.72591 0.75804 0.76526 0.78544 0.79387 0.80664 0.82336 0.82414 0.84726 0.85026 0.86778 0.87453 0.88701 0.90018 0.90663 0.92398 0.93245 0.94183 0.96584 0.97241 0.99673 0.99910 1.01380 1.02959 1.03543 1.05887 1.06136 1.07451 1.08380 1.09196 1.09857 1.10305 1.11012 1.13613 1.14462 1.15938 1.17698 1.18054 1.19298 1.23108 1.26325 1.29481 1.31781 1.32568 1.33134 1.37016 1.40933 1.52744 1.62840 1.70042 1.73188 1.77034 12.82616 13.79830 14.34225 22.26302 22.38341 22.44049 22.51195 22.54099 22.55264 22.55609 22.58670 22.60305 22.63316 22.65365 22.65706 22.66111 22.77271 31.54926 41.45276 41.52947 41.55368 41.57195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 I I I O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.146521 0.136022 0.153642 -0.269544 -0.415770 -0.244545 -0.188313 -0.277382 -0.108793 -0.381111 0.760107 0.593912 -0.610699 -0.522403 -0.576453 0.232163 -0.680593 -0.114793 -0.465462 -0.649145 0.154254 -0.680548 0.286891 0.235798 0.234010 0.216803 0.250661 0.223863 0.276542 0.233064 0.234571 0.250119 0.253184 0.251981 0.208338 0.239005 0.231006 0.383094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I I I O O O O N C C C C C C C C C C C C C C 0.146521 0.136022 0.153642 -0.269544 -0.032676 -0.244545 -0.188313 -0.277382 0.178098 0.088697 0.760107 0.593912 -0.610699 -0.522403 -0.576453 0.232163 0.010734 0.161750 0.002173 0.106139 0.154254 -0.002199 0.00000 7.00776762e-01 3.81752489e-01 -2.34365245e-01 3.18934133e+02 3.51811237e+00 2.84502050e+02 -2.28739322e+00 -6.93302810e+00 1.50113541e+02 -6.8726 -0.0004 -0.0003 0.0005 3.2224 5.1612 21.2467 24.0203 26.6084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0629 23.7975 26.5884 33.4407 46.1457 51.8256 61.1754 71.0372 74.1522 82.9191 84.1609 95.5237 112.0797 130.4529 133.2573 136.3677 152.1348 163.5362 173.6656 193.2894 197.3745 210.9750 234.7672 244.7225 274.5771 296.0073 317.0104 341.8355 373.6401 381.2312 410.0432 446.3505 460.9116 505.7358 534.4616 547.0774 557.3705 583.6823 604.5140 629.8959 647.0010 671.6653 695.1934 718.6693 751.2042 771.5850 804.1826 807.1670 850.2983 873.4954 894.9376 907.8980 971.0669 1008.1748 1013.5903 1021.2509 1059.1862 1065.2066 1075.7092 1081.4046 1096.1568 1110.7498 1122.3062 1144.0850 1205.2801 1228.0106 1232.2750 1248.4061 1262.0400 1269.3070 1278.3441 1310.3766 1320.3780 1341.9616 1355.6351 1362.4027 1396.1443 1399.4346 1401.9439 1437.1800 1440.0063 1456.4542 1467.2805 1472.5308 1477.6339 1478.7620 1479.9373 1485.8709 1513.3528 1534.1936 1605.1053 1690.3799 2965.9532 2975.9510 2991.5841 2998.3201 2998.6745 3017.2083 3032.7632 3054.2800 3069.4659 3082.7036 3094.4138 3104.8722 3107.0119 3107.8682 3180.6573 3517.2247 4.4262 5.4424 6.3596 5.7461 9.2223 2.1573 6.9383 2.3374 8.5571 3.0397 2.9200 21.4689 6.1217 3.7930 4.7726 4.0986 4.0224 48.9682 3.5539 1.5092 2.5027 1.3540 3.2833 3.5062 7.3186 4.7343 3.2941 4.2248 7.6713 5.6558 6.2106 5.8808 3.2967 4.7553 3.3636 3.8371 4.6492 1.8193 3.3630 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