Gaussian 09 GINC-KIMIK2066 CBGUSER 000003259 EM64L-G09RevD.01 11-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 827.828880000001 0 1 AuxInfo=1/0/N:29,26,21,18,19,20,14,11,12,13,24,25,22,23,27,28,15,16,17,10,3,4,1,2,8,9,7,6,5/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:37IIIIOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s5;s10;s10;s10;s11;s6s12;s6s13;s5s7s14;s11;s12;s13;s14;s1s15;s2s16;s3s19;s4s20;s18;s8s22s24;s9s23s25;s21s26;s19;s20;s18;s21;s26;s29;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4899.inp" -scrdir="/scratch/" chk=000003259.chk nprocshared=4 mem=3GB #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 000003259 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 37 127 127 127 127 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 24 25 26 26 29 22 23 24 25 10 17 15 16 17 27 36 28 37 11 12 13 14 18 15 19 16 20 17 21 22 23 26 32 24 30 25 31 29 33 27 28 27 28 29 34 35 2.12 2.1201 2.0927 2.0927 1.4629 1.3715 1.3738 1.3738 1.2147 1.3658 0.9726 1.3658 0.9726 1.4947 1.5159 1.5159 1.3833 1.3861 1.3995 1.4062 1.3996 1.4062 1.455 1.3827 1.399 1.399 1.398 1.0848 1.396 1.0879 1.396 1.088 1.395 1.0841 1.3926 1.3926 1.3915 1.3914 1.405 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 15 27 28 5 5 5 11 11 12 10 10 14 10 10 15 10 10 16 11 11 17 6 6 12 6 6 13 5 5 7 11 11 26 12 12 24 13 13 25 14 14 29 1 1 15 2 2 16 3 3 19 4 4 20 18 18 29 8 8 22 9 9 23 21 21 26 5 6 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 17 16 36 37 11 12 13 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 12 22 22 13 23 23 7 14 14 26 32 32 24 30 30 25 31 31 29 33 33 15 27 27 16 28 28 19 27 27 20 28 28 29 34 34 22 24 24 23 25 25 26 35 35 113.2235 118.5062 108.512 108.5845 101.5975 108.1764 108.1773 112.9298 112.934 112.2653 109.8013 130.0306 120.168 119.9773 121.7023 118.3038 119.9845 121.6993 118.3001 109.1526 122.754 128.0934 123.5361 115.6799 120.7837 123.5307 115.6824 120.7867 126.9405 106.2251 126.8344 118.3963 121.246 120.3577 120.9099 119.2774 119.8116 120.9141 119.279 119.8059 117.4156 121.811 120.7734 120.8829 118.9633 120.1538 120.869 118.9822 120.1488 118.0706 121.8913 120.0375 118.0922 121.8773 120.03 120.6956 119.728 119.5764 120.5049 119.686 119.8091 120.4825 119.6991 119.8184 120.5705 119.8262 119.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 17 17 17 10 10 16 16 15 15 36 36 37 37 5 5 12 12 13 13 5 5 11 11 13 13 5 5 11 11 12 12 10 10 18 18 10 10 14 14 10 10 19 19 10 10 15 15 10 10 20 20 10 10 16 16 11 11 21 21 11 11 17 17 6 6 12 12 6 6 13 13 11 11 32 32 12 12 30 30 13 13 31 31 14 14 33 33 1 1 15 15 2 2 16 16 3 3 19 19 4 4 20 20 18 18 34 34 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 17 17 15 15 16 16 27 27 28 28 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 11 12 13 7 14 12 22 13 23 22 24 23 25 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 16 20 17 21 17 21 26 32 26 32 6 22 6 22 24 30 24 30 6 23 6 23 25 31 25 31 5 7 5 7 29 33 29 33 1 27 1 27 2 28 2 28 29 34 29 34 3 27 3 27 4 28 4 28 26 35 26 35 8 24 8 24 9 25 9 25 8 22 8 22 9 23 9 23 21 35 21 35 -0.0123 119.0652 -119.095 -179.9955 0.0165 -10.4767 169.6828 10.496 -169.6647 -0.0288 -179.9921 179.9753 0.052 0.0029 179.9747 -115.6286 64.3432 115.6374 -64.3908 132.1256 -49.3808 -116.2427 62.251 12.8362 -168.6701 -132.1079 49.3765 116.2575 -62.258 -12.8191 168.6654 0.0066 179.9747 -179.9684 -0.0003 -179.9792 0.0275 -0.0099 179.9968 -1.7896 178.0432 179.666 -0.5012 -178.3591 1.2585 0.1589 179.7765 1.7524 -178.079 -179.6821 0.4865 178.3846 -1.2485 -0.1551 -179.7881 -0.014 179.998 -179.98 0.032 0.0055 -179.9909 179.9672 -0.0291 0.3094 -179.6469 -179.5358 0.5078 -0.3425 179.6643 179.5015 -0.4917 0.015 -179.9913 -179.9917 0.002 179.9008 0.1806 0.2852 -179.435 -179.9101 -0.1748 -0.279 179.4564 -0.0003 179.9939 179.9961 -0.0097 -0.0793 179.884 179.878 -0.1588 0.2361 -179.8407 -179.7706 0.1526 0.073 -179.8906 179.7822 -0.1814 -0.1744 179.9017 -179.8995 0.1767 -0.01 179.9958 179.9963 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 17391 NPrTT= 88144 LenC2= 15567 LenP2D= 49360. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 2.15D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.01106 0.01362 0.01534 0.01627 0.01728 0.01756 0.01835 0.02004 0.02044 0.02055 0.02063 0.02081 0.02097 0.02099 0.02102 0.02118 0.02123 0.02126 0.02135 0.02144 0.02147 0.02173 0.02175 0.02180 0.02186 0.02198 0.02204 0.02221 0.02240 0.02317 0.04373 0.04864 0.07649 0.11700 0.13094 0.13438 0.13556 0.13948 0.14477 0.15797 0.15932 0.15999 0.16000 0.16002 0.16005 0.16016 0.16729 0.17887 0.18955 0.22015 0.22540 0.22748 0.23560 0.23770 0.24572 0.24656 0.24917 0.24987 0.24995 0.24999 0.25000 0.25014 0.25065 0.25092 0.25460 0.25919 0.28576 0.29631 0.30205 0.30400 0.31332 0.31917 0.35052 0.35103 0.35202 0.35228 0.35437 0.35531 0.37901 0.39294 0.41190 0.42076 0.42172 0.42497 0.42868 0.44660 0.45014 0.45560 0.46037 0.46118 0.46163 0.46468 0.46889 0.47203 0.47424 0.47877 0.48863 0.49706 0.50213 0.51820 0.52375 0.52851 0.55134 0.94509 RFO step: Lambda=-2.85899680D-07. 1 2 0.00077155 0.00000038 0.00000059 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4.04204 4.01383 4.03345 4.06965 2.94141 2.69309 2.64775 2.64953 2.34861 2.61236 1.88609 2.61437 1.88365 2.88765 2.86358 2.86650 2.66191 2.65721 2.67273 2.67599 2.67773 2.67187 2.81525 2.66354 2.67010 2.67286 2.67633 2.06916 2.64660 2.06602 2.64495 2.06535 2.66990 2.06866 2.68101 2.67795 2.69151 2.69536 2.68450 2.06997 2.06926 1.92359 2.07631 1.93220 1.93572 1.78055 1.86486 1.86106 1.99327 1.99279 1.95272 1.92664 2.24993 2.10661 2.10906 2.10926 2.06240 2.11553 2.10301 2.06196 1.91705 2.12668 2.23946 2.13964 2.03151 2.11202 2.12962 2.02850 2.12505 2.13646 1.87694 2.26979 2.05978 2.11454 2.10886 2.12063 2.07674 2.08577 2.10814 2.07826 2.09671 2.05567 2.09848 2.12903 2.09642 2.08570 2.10105 2.11011 2.08596 2.08711 2.10171 2.08183 2.09964 2.09206 2.07766 2.11345 2.11457 2.08543 2.08319 2.15294 2.05969 2.07054 2.05391 2.15865 2.07060 2.10306 2.09417 2.08595 0.00304 2.10030 -2.09209 3.13796 -0.00308 0.12137 -3.01377 -0.12138 3.01560 -0.01046 3.13737 3.13401 -0.01408 -0.00186 3.13812 -2.00677 1.13321 1.99836 -1.14485 1.75187 -1.31290 -2.57647 0.64194 -0.27887 2.93955 -1.75369 1.30776 2.57719 -0.64454 0.27934 -2.94239 0.00013 3.14061 -3.14000 0.00047 -3.14034 -0.00082 -0.00051 3.13902 0.09373 -3.05460 -3.12267 0.01218 3.06135 -0.06922 -0.00542 -3.13600 -0.09315 3.05331 3.12675 -0.00997 -3.05880 0.06915 0.00507 3.13302 0.00186 -3.13912 -3.13852 0.00368 -0.00002 -3.14034 3.14024 -0.00008 -0.00960 3.12772 3.13833 -0.00753 0.00766 -3.13148 -3.13853 0.00551 0.00011 3.14019 -3.13943 0.00065 3.13952 -0.00604 -0.01314 3.12447 3.13922 0.00420 0.01141 -3.12361 -0.00038 -3.14046 3.13991 -0.00017 -0.00201 3.13331 -3.13936 -0.00404 0.00010 -3.13533 3.13928 0.00385 0.00086 -3.13479 -3.13680 0.01073 0.00438 3.13941 3.13945 -0.00870 0.00034 3.14043 -3.13974 0.00035 0.00002 0.00002 0.00000 -0.00002 0.00025 -0.00008 0.00002 0.00004 -0.00004 -0.00007 -0.00005 -0.00008 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 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0.00027 -0.00008 -0.00024 0.00003 -0.00017 0.00011 0.00002 0.00003 0.00002 0.00002 -0.00017 0.00018 -0.00046 -0.00011 0.00050 0.00028 0.00060 0.00038 -0.00009 -0.00042 0.00027 -0.00007 -0.00022 0.00001 -0.00050 -0.00027 0.00001 0.00000 0.00001 0.00000 0.00010 0.00007 -0.00001 -0.00002 0.00100 -0.00046 0.00011 0.00014 0.00009 -0.00011 -0.00005 -0.00012 -0.00005 -0.00004 -0.00022 -0.00022 -0.00004 -0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00010 -0.00001 -0.00001 0.00000 -0.00010 -0.00005 -0.00001 -0.00004 -0.00021 -0.00020 -0.00020 0.00012 0.00012 0.00026 0.00010 -0.00014 0.00004 -0.00003 0.00011 -0.00008 -0.00001 0.00009 -0.00009 0.00004 -0.00005 0.00002 0.00003 -0.00010 0.00007 -0.00001 -0.00010 0.00011 0.00016 0.00017 -0.00033 0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00011 -0.00003 0.00004 0.00001 -0.00006 -0.00007 0.00007 0.00000 -0.00012 0.00007 0.00005 -0.00005 0.00002 0.00003 0.00008 -0.00008 0.00000 0.00008 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00025 -0.00030 -0.00020 -0.00046 0.00037 0.00002 -0.00045 0.00013 0.00039 -0.00001 -0.00033 -0.00038 -0.00017 0.00002 0.00013 0.00033 0.00043 -0.00028 -0.00018 0.00056 0.00059 0.00025 0.00028 0.00078 0.00081 -0.00041 -0.00048 -0.00010 -0.00017 -0.00063 -0.00070 0.00020 0.00018 0.00011 0.00009 -0.00013 -0.00009 -0.00002 0.00003 -0.00054 -0.00005 -0.00056 -0.00007 -0.00013 0.00013 -0.00010 0.00016 0.00023 -0.00004 0.00030 0.00002 0.00015 0.00008 0.00009 0.00002 -0.00036 0.00055 -0.00034 0.00058 -0.00010 -0.00003 -0.00012 -0.00005 0.00035 0.00063 -0.00011 0.00016 -0.00042 -0.00050 -0.00016 -0.00024 -0.00003 0.00000 -0.00008 -0.00005 0.00053 0.00018 0.00027 -0.00009 -0.00021 0.00002 -0.00014 0.00009 0.00005 0.00006 -0.00003 -0.00001 -0.00014 0.00018 -0.00041 -0.00009 0.00047 0.00026 0.00054 0.00034 -0.00012 -0.00043 0.00023 -0.00008 -0.00022 -0.00001 -0.00045 -0.00023 0.00002 0.00000 -0.00001 -0.00003 4.04214 4.01390 4.03344 4.06963 2.94241 2.69263 2.64786 2.64966 2.34870 2.61225 1.88604 2.61424 1.88361 2.88761 2.86336 2.86628 2.66187 2.65717 2.67272 2.67602 2.67771 2.67191 2.81525 2.66354 2.67010 2.67283 2.67634 2.06916 2.64659 2.06602 2.64496 2.06535 2.66990 2.06866 2.68106 2.67800 2.69149 2.69527 2.68449 2.06996 2.06926 1.92349 2.07625 1.93218 1.93568 1.78035 1.86466 1.86087 1.99339 1.99291 1.95298 1.92674 2.24979 2.10665 2.10903 2.10937 2.06232 2.11552 2.10310 2.06187 1.91709 2.12662 2.23947 2.13967 2.03141 2.11210 2.12962 2.02840 2.12516 2.13661 1.87711 2.26946 2.05980 2.11456 2.10882 2.12068 2.07671 2.08574 2.10813 2.07828 2.09669 2.05570 2.09846 2.12903 2.09635 2.08581 2.10102 2.11015 2.08597 2.08706 2.10164 2.08190 2.09964 2.09194 2.07772 2.11350 2.11452 2.08544 2.08322 2.15302 2.05961 2.07054 2.05399 2.15859 2.07059 2.10307 2.09416 2.08595 0.00279 2.10000 -2.09229 3.13750 -0.00270 0.12139 -3.01422 -0.12125 3.01599 -0.01047 3.13705 3.13362 -0.01425 -0.00184 3.13825 -2.00644 1.13364 1.99807 -1.14502 1.75243 -1.31231 -2.57622 0.64223 -0.27809 2.94036 -1.75410 1.30728 2.57709 -0.64471 0.27871 -2.94309 0.00034 3.14079 -3.13989 0.00056 -3.14048 -0.00090 -0.00053 3.13905 0.09319 -3.05465 -3.12323 0.01212 3.06122 -0.06909 -0.00553 -3.13584 -0.09291 3.05328 3.12705 -0.00995 -3.05865 0.06923 0.00516 3.13304 0.00150 -3.13857 -3.13886 0.00426 -0.00012 -3.14037 3.14011 -0.00014 -0.00925 3.12835 3.13822 -0.00737 0.00724 -3.13198 -3.13870 0.00527 0.00007 3.14018 -3.13951 0.00060 3.14005 -0.00587 -0.01288 3.12439 3.13901 0.00421 0.01128 -3.12352 -0.00034 -3.14040 3.13989 -0.00017 -0.00214 3.13349 -3.13977 -0.00413 0.00057 -3.13507 3.13982 0.00419 0.00074 -3.13522 -3.13657 0.01065 0.00415 3.13941 3.13901 -0.00892 0.00036 3.14043 -3.13975 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000026 0.005945 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.625615e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 24 25 26 26 29 22 23 24 25 10 17 15 16 17 27 36 28 37 11 12 13 14 18 15 19 16 20 17 21 22 23 26 32 24 30 25 31 29 33 27 28 27 28 29 34 35 2.139 2.124 2.1344 2.1536 1.5565 1.4251 1.4011 1.4021 1.2428 1.3824 0.9981 1.3835 0.9968 1.5281 1.5153 1.5169 1.4086 1.4061 1.4143 1.4161 1.417 1.4139 1.4898 1.4095 1.413 1.4144 1.4163 1.095 1.4005 1.0933 1.3996 1.0929 1.4128 1.0947 1.4187 1.4171 1.4243 1.4263 1.4206 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 15 27 28 5 5 5 11 11 12 10 10 14 10 10 15 10 10 16 11 11 17 6 6 12 6 6 13 5 5 7 11 11 26 12 12 24 13 13 25 14 14 29 1 1 15 2 2 16 3 3 19 4 4 20 18 18 29 8 8 22 9 9 23 21 21 26 5 6 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 17 16 36 37 11 12 13 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 12 22 22 13 23 23 7 14 14 26 32 32 24 30 30 25 31 31 29 33 33 15 27 27 16 28 28 19 27 27 20 28 28 29 34 34 22 24 24 23 25 25 26 35 35 110.2136 118.9636 110.7067 110.9088 102.0182 106.8485 106.6312 114.206 114.1785 111.8824 110.3884 128.9116 120.7 120.8402 120.8517 118.1667 121.2109 120.4936 118.1417 109.8389 121.8495 128.3115 122.5921 116.3968 121.01 122.0184 116.2246 121.7564 122.41 107.5406 130.0494 118.0168 121.1543 120.8288 121.503 118.9882 119.5058 120.7874 119.0756 120.1324 117.7812 120.2341 121.9846 120.1163 119.5018 120.3814 120.9002 119.5168 119.5828 120.4192 119.2799 120.3005 119.8663 119.041 121.0917 121.1558 119.4862 119.358 123.3545 118.0113 118.6333 117.6804 123.6818 118.6367 120.4967 119.9869 119.5164 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 17 17 17 10 10 16 16 15 15 36 36 37 37 5 5 12 12 13 13 5 5 11 11 13 13 5 5 11 11 12 12 10 10 18 18 10 10 14 14 10 10 19 19 10 10 15 15 10 10 20 20 10 10 16 16 11 11 21 21 11 11 17 17 6 6 12 12 6 6 13 13 11 11 32 32 12 12 30 30 13 13 31 31 14 14 33 33 1 1 15 15 2 2 16 16 3 3 19 19 4 4 20 20 18 18 34 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 17 17 15 15 16 16 27 27 28 28 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 11 12 13 7 14 12 22 13 23 22 24 23 25 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 16 20 17 21 17 21 26 32 26 32 6 22 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 827.828880000001 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4.374171 5.221040 5.149276 2.859935 6.041289 4.857058 2.447006 5.932399 5.662929 6.547260 2.460750 7.132353 6.065216 1.417112 7.488903 1.426325 6.801750 7.298563 0.000000 9.518312 9.521299 6.955084 6.953922 4.728550 7.107332 4.553488 8.649120 8.703517 4.323701 2.811833 5.187621 5.188245 2.416433 6.511175 6.516174 3.847176 2.470949 5.082082 5.075535 1.412849 7.524751 7.537828 6.309013 6.305153 1.420576 7.453823 7.457274 0.000000 6.043218 7.755215 3.147899 8.230497 3.168635 4.628804 4.238994 4.564191 8.408916 2.745813 2.658042 2.168211 4.204198 3.034881 3.418272 4.919272 3.339199 3.235810 1.093291 5.215350 3.856938 3.904268 6.324608 2.159858 6.540007 3.993278 3.438035 7.037442 4.261439 0.000000 7.741522 6.045565 8.219127 3.158431 3.152298 4.624430 4.205305 8.409993 4.637741 2.738553 2.649058 4.196809 2.166917 3.013056 4.905627 3.419091 3.311560 3.241015 5.213178 1.092937 3.838181 6.308436 3.921538 6.542088 2.165496 3.995984 7.030119 3.450015 4.253386 5.153452 0.000000 6.808639 6.822322 6.083526 6.118107 4.344189 4.581661 5.765220 6.598660 6.636767 2.943223 2.183849 3.316935 3.327083 3.443913 4.158037 4.170313 4.555256 1.094955 3.699959 3.715653 3.965256 5.124381 5.148186 4.746103 4.762886 2.189548 5.390198 5.411744 3.464796 3.624311 3.641427 0.000000 10.000589 9.999650 7.287059 7.265058 4.226188 7.533980 3.001721 9.093972 9.140948 4.586325 3.449816 5.573675 5.570460 2.176890 6.939758 6.942027 2.892880 3.964768 5.451615 5.435050 1.094690 7.977306 7.985190 6.705033 6.689192 3.463704 7.891415 7.885584 2.198400 4.559754 4.537940 5.059716 0.000000 9.214576 9.223517 7.107364 7.133084 5.789476 7.020658 6.328307 8.480131 8.540478 4.807676 3.414730 5.391067 5.397121 3.886151 6.487605 6.496314 5.359949 2.175502 5.350824 5.358654 3.445508 7.390107 7.409896 6.396057 6.408704 1.095380 7.365226 7.381561 2.177996 4.783171 4.793368 2.516586 4.364298 0.000000 10.565792 10.568678 7.653612 7.653237 5.760402 8.194008 5.313925 9.562094 9.624569 5.417854 3.906690 6.254095 6.255135 3.416014 7.583257 7.588328 4.769738 3.455100 6.055926 6.050531 2.177532 8.559111 8.572655 7.219944 7.218195 2.179408 8.415612 8.420181 1.095007 5.173308 5.167084 4.359635 2.540061 2.497083 0.000000 2.648347 7.055321 4.178598 11.062814 6.786153 4.821123 8.631039 0.998076 9.492021 6.208202 7.144291 4.714286 6.761951 8.005867 3.930459 6.168575 7.828688 7.506743 4.417729 8.168867 9.105622 2.527907 7.143672 3.252826 8.926632 8.660040 1.970506 8.494562 9.391095 5.374359 8.781238 7.112059 9.854218 9.147803 10.337424 0.000000 8.266299 4.162508 11.507153 2.662738 6.699143 5.619993 8.209052 10.452316 0.996786 6.210036 6.867151 7.098160 4.715716 7.559762 6.822496 4.417146 7.479263 7.193298 8.483708 3.933160 8.489906 7.996413 3.244516 9.454693 2.543146 8.154189 9.255381 1.972777 8.751933 8.910762 4.653990 6.956002 9.163899 8.634826 9.607486 10.378478 0.000000 0.0774747 0.0439886 0.0293535 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= 300 300 301 301 301 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 17391 NPrTT= 88144 LenC2= 15493 LenP2D= 48883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 2.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 299 300 300 300 300 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1186.95171494592 -1186.82220059771 0.129514348210 -1187.09853859777 -0.276338000065 -1187.20200946258 -0.103470864804 -1187.27744209060 -0.075432628017 -1187.28727975789 -0.009837667295 -1187.28905470871 -0.001774950815 -1187.28936031336 -0.000305604653 -1187.28938779845 -0.000027485088 -1187.28938912611 -0.000001327668 -1187.28938935848 -0.000000232365 -1187.28938939060 -0.000000032122 -1187.28938939420 -0.000000003598 -1187.28938939491 -0.000000000713 -1187.28938939487 0.000000000047 -1187.28938939485 0.000000000014 -1187.28938939 16 1.151807405336e+03 -7.795699253443e+03 2.934285429970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310644 IEndB= 310644 NGot= 402653184 MDV= 402455591 LenX= 402455591 LenY= 402359050 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. Fock matrices will be formed incrementally for 20 cycles. -8.25435361e-01 1.85569169e-01 -1.91065580e+00 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 53 53 53 53 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004298054 -0.006971959 -0.002117779 -0.000377016 -0.002540303 -0.000412443 0.013702889 0.002514812 0.002088816 -0.017162007 0.007270490 0.003779653 -0.000186779 -0.024631470 0.044886567 -0.000691410 -0.011056107 -0.005666471 -0.000129512 0.022957671 0.043214230 0.020514974 0.017521508 0.006796155 0.007790457 -0.026330036 -0.008193074 0.000100081 -0.010413612 -0.001430057 -0.000029382 0.000038536 -0.016528204 -0.004355405 0.000947655 -0.001264497 0.003618414 0.002303567 -0.000775128 0.000029499 0.005124356 -0.000360474 0.010051948 -0.002049705 0.000928590 -0.012341017 -0.001978238 0.001195101 0.000148297 0.007841846 -0.028934111 -0.000036052 -0.011442137 -0.008736677 -0.005093024 0.002328017 -0.001096636 0.004886615 0.005209594 -0.000248684 -0.000025915 0.014319966 -0.003096104 -0.011305503 -0.004706501 -0.003226381 0.001367716 -0.015648986 -0.005426209 -0.003532731 0.020696366 0.005289470 0.018074305 0.025019525 0.004975610 -0.000024019 0.001729016 -0.008042617 0.010137611 -0.011869725 -0.002403215 -0.011015201 -0.007771701 -0.000977306 -0.000046241 0.008682397 -0.007970601 0.000184884 0.003109085 0.001598210 0.000812029 0.003223602 0.001507794 0.000034683 -0.006490271 -0.003928677 0.000051826 0.004727665 0.005898551 0.000036856 -0.000024933 -0.005792473 0.000043782 0.004860199 -0.003418436 0.000526268 -0.023615198 -0.006340285 -0.021463867 0.007115008 0.004227794 0.044886567 0.010979531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.31426633435 -1187.31459257638 -0.000326242035 -1187.31458133530 0.000011241082 -1187.31459619369 -0.000014858390 -1187.31459627444 -0.000000080744 -1187.31459638345 -0.000000109017 -1187.31459639084 -0.000000007391 -1187.31459639133 -0.000000000487 -1187.31459639150 -0.000000000170 -1187.31459639157 -0.000000000065 -1187.31459639160 -0.000000000032 -1187.31459639 11 1.150096436178e+03 -7.717651588915e+03 2.896556733203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310644 IEndB= 310644 NGot= 402653184 MDV= 402455591 LenX= 402455591 LenY= 402359050 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.851542 -18.824445 -18.822450 -18.810170 -18.769429 -10.036838 -10.017795 -10.016751 -10.014758 -10.013270 -10.013161 -9.983779 -9.982282 -9.977462 -9.973500 -9.956082 -9.954907 -9.954060 -9.950158 -9.948813 -9.945137 -9.944971 -9.944231 -9.944184 -9.941875 -1.041332 -1.010009 -1.008125 -1.007206 -0.945467 -0.832365 -0.828086 -0.817571 -0.769706 -0.754139 -0.731437 -0.727280 -0.723641 -0.714719 -0.677234 -0.666430 -0.662982 -0.652557 -0.641723 -0.607339 -0.604792 -0.599249 -0.578244 -0.571100 -0.560915 -0.546998 -0.535855 -0.513607 -0.502128 -0.484238 -0.480831 -0.463532 -0.456495 -0.446550 -0.436828 -0.433150 -0.427218 -0.420969 -0.410915 -0.405549 -0.404063 -0.399607 -0.387310 -0.385434 -0.380847 -0.367636 -0.363616 -0.356184 -0.353912 -0.353343 -0.344158 -0.340742 -0.333802 -0.331660 -0.330269 -0.321942 -0.311631 -0.302361 -0.282337 -0.274817 -0.273586 -0.267132 -0.264848 -0.263262 -0.261385 -0.256632 -0.240310 -0.239996 -0.235404 -0.233207 -0.225510 -0.221568 -0.212793 -0.106055 -0.104308 -0.099856 -0.086620 -0.077517 -0.076934 -0.070630 -0.066046 -0.062020 -0.054983 -0.012753 -0.003340 0.006362 0.020560 0.024660 0.030394 0.033916 0.034117 0.039921 0.043970 0.045401 0.047299 0.049301 0.059017 0.061346 0.066394 0.067796 0.077603 0.078123 0.088622 0.098751 0.104436 0.105122 0.112438 0.119307 0.123277 0.127428 0.140188 0.147526 0.158464 0.159875 0.164835 0.171963 0.180304 0.189103 0.193680 0.199803 0.211205 0.215336 0.223335 0.228612 0.240567 0.250034 0.250347 0.251286 0.252324 0.256437 0.268197 0.278401 0.279254 0.284597 0.285851 0.293630 0.298255 0.309695 0.314464 0.325334 0.329041 0.330570 0.335731 0.341729 0.344834 0.350880 0.354256 0.357145 0.359105 0.365213 0.370237 0.373818 0.379698 0.380711 0.386007 0.386165 0.388536 0.399833 0.406623 0.409566 0.417431 0.420623 0.431284 0.433363 0.437711 0.447952 0.449128 0.456095 0.467158 0.471239 0.471777 0.483533 0.489119 0.501153 0.501528 0.510059 0.521528 0.529262 0.532495 0.533752 0.547712 0.558617 0.571522 0.575295 0.591819 0.596194 0.610750 0.613546 0.624884 0.639827 0.648116 0.655453 0.667253 0.672923 0.682465 0.687083 0.696240 0.721966 0.724683 0.736985 0.741718 0.750513 0.761961 0.769430 0.783226 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0.89503 0.72048 0.13294 -0.03879 0.04240 1.17434 0.81370 0.74881 0.46325 0.77574 0.89527 0.93296 0.24447 -0.18232 -0.14510 1.17424 0.81390 0.74358 0.37500 0.90154 0.88354 0.84995 -0.10307 -0.28674 0.24029 1.17424 0.81390 0.74392 0.37528 0.89976 0.88571 0.84787 -0.10214 -0.28379 0.24119 1.17430 0.81382 0.74925 0.47820 0.79657 0.93719 0.89616 0.24229 -0.16614 -0.01560 1.17436 0.81376 0.76718 0.33696 0.79854 0.91498 0.84221 -0.02939 -0.10680 0.16485 1.17437 0.81375 0.76721 0.34023 0.79978 0.91191 0.84006 -0.03127 -0.11197 0.16829 1.17460 0.81382 0.80061 0.24920 0.73968 0.79737 0.91871 0.15713 0.14057 0.10990 1.17436 0.81397 0.75173 0.55697 0.75745 0.93983 0.92354 0.21387 0.13769 0.11786 1.17435 0.81390 0.75363 0.56270 0.90118 0.95936 0.76321 -0.05529 0.20609 0.19447 1.17434 0.81391 0.75352 0.56298 0.90077 0.95870 0.76763 -0.03888 0.19678 0.19402 1.17439 0.81398 0.75373 0.58183 0.73530 0.93914 0.93303 0.21251 0.14215 0.08997 1.17437 0.81394 0.71867 0.81765 0.91323 0.77542 0.88520 0.29221 0.06413 0.33213 1.17437 0.81393 0.72037 0.83403 0.90819 0.80278 0.86206 0.29157 0.03799 0.31115 1.17443 0.81395 0.72743 0.78833 0.83568 0.87401 0.84482 0.15472 0.14477 0.29893 1.17443 0.81396 0.72594 0.77557 0.81336 0.87002 0.86855 0.19313 0.10625 0.31794 1.17444 0.81412 0.75930 0.53578 0.73509 0.91010 0.94795 0.23812 -0.04610 0.14439 1.17441 0.81394 0.77222 0.30103 0.82343 0.89880 0.81967 -0.08688 -0.31026 0.14792 1.17440 0.81394 0.77200 0.30228 0.83621 0.88444 0.82198 -0.10156 -0.29204 0.15001 1.17442 0.81414 0.75656 0.54411 0.74624 0.94027 0.91392 0.24001 0.10194 -0.01296 0.51166 0.21873 0.51171 0.21984 0.51282 0.22643 0.51028 0.21599 0.51410 0.24669 0.51393 0.24511 0.47044 0.18331 0.47139 0.17775 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 I I I I O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.186194 0.197465 0.162298 0.144981 -0.221737 -0.264795 -0.198307 -0.382464 -0.383325 -0.096174 0.278901 0.407774 0.404075 0.093961 0.323353 0.327659 0.098402 -0.387276 -0.273593 -0.283773 -0.376038 -0.786943 -0.756444 -0.657058 -0.659152 -0.213201 0.645721 0.638329 -0.218653 0.269613 0.268452 0.260745 0.273735 0.239209 0.240961 0.346249 0.350855 0.00000 -7.53039751e-01 2.74176725e-01 -2.23610393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9140 0.6969 -5.6836 6.0376 -213.4542 -202.9964 -233.7403 -9.6181 1.4534 -17.3079 3.2761 13.7339 -17.0099 -9.6181 1.4534 -17.3079 -147.3495 326.5839 -71.3738 68.1258 123.0421 -0.7237 1.5786 110.7207 -54.0035 -5.0437 -12687.2794 -8611.0166 -1338.2152 25.2961 106.2276 -303.7361 69.2132 76.3905 183.1328 -3786.3474 -2598.2502 -1930.3824 113.3987 36.2424 3.7622 0 -1187.3145964 3.635E-9 5.533E-5 2.4356898,10.2107912,-12.646481,-7.1508489,1.0805841,-12.8680305 C01 [X(C20H8I4O5)] -0.7530398 0.2741767 -2.2361039 @ -0.000019641 -0.000016970 0.000012151 -0.000005624 -0.000015323 0.000000638 -0.000010133 0.000011762 0.000010601 0.000025402 0.000015417 0.000003723 -0.000017429 0.000169372 0.000244752 0.000017144 -0.000066317 0.000021484 -0.000028874 0.000021070 -0.000061698 -0.000058623 -0.000000121 0.000014531 -0.000004868 0.000103603 0.000007118 -0.000013064 -0.000126918 -0.000352207 0.000005405 0.000018989 0.000052321 -0.000068587 0.000031205 0.000043085 0.000081821 0.000013789 0.000021631 -0.000021242 -0.000010729 -0.000016002 0.000004056 0.000058207 -0.000014488 -0.000063684 0.000078077 0.000000789 0.000083906 -0.000107974 0.000039551 0.000003560 -0.000002395 0.000014586 0.000031950 -0.000010078 0.000002666 -0.000030687 0.000020156 0.000017171 -0.000006842 -0.000007791 -0.000007935 0.000019847 -0.000017341 0.000007140 0.000020307 0.000019488 0.000016593 0.000039827 -0.000040970 -0.000007968 -0.000066606 -0.000072769 -0.000019514 0.000000218 -0.000016945 -0.000035430 0.000022643 -0.000018808 -0.000003877 -0.000005486 -0.000046174 0.000010102 0.000003754 0.000004154 0.000003691 -0.000002107 0.000000095 -0.000005584 0.000001474 0.000002741 -0.000009660 -0.000000736 -0.000004978 -0.000005133 0.000001921 0.000002331 -0.000019827 0.000000892 -0.000009701 -0.000003918 0.000003707 -0.000007162 -0.000013909 0.000006552 0.000052887 0.000009810 0.000049844 -0.000023876 0.000023017 827.828880000001 AuxInfo=1/0/N:29,26,21,18,19,20,14,11,12,13,24,25,22,23,27,28,15,16,17,10,3,4,1,2,8,9,7,6,5/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:37IIIIOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s5;s10;s10;s10;s11;s6s12;s6s13;s5s7s14;s11;s12;s13;s14;s1s15;s2s16;s3s19;s4s20;s18;s8s22s24;s9s23s25;s21s26;s19;s20;s18;s21;s26;s29;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000003259 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H8I4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 827.828880000001 0 1 AuxInfo=1/0/N:29,26,21,18,19,20,14,11,12,13,24,25,22,23,27,28,15,16,17,10,3,4,1,2,8,9,7,6,5/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:37IIIIOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s5;s10;s10;s10;s11;s6s12;s6s13;s5s7s14;s11;s12;s13;s14;s1s15;s2s16;s3s19;s4s20;s18;s8s22s24;s9s23s25;s21s26;s19;s20;s18;s21;s26;s29;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24625.inp" -scrdir="/scratch/" chk=000003259-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 000003259 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 37 127 127 127 127 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 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 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 (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| 0.000408 0.000081 0.094606 0.028322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2483.6838442252 310 708 310 98 98 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 37 37 37 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 0 827.828880000001 AuxInfo=1/0/N:29,26,21,18,19,20,14,11,12,13,24,25,22,23,27,28,15,16,17,10,3,4,1,2,8,9,7,6,5/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:37IIIIOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s5;s10;s10;s10;s11;s6s12;s6s13;s5s7s14;s11;s12;s13;s14;s1s15;s2s16;s3s19;s4s20;s18;s8s22s24;s9s23s25;s21s26;s19;s20;s18;s21;s26;s29;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.560562 0.000000 6.148547 9.430166 0.000000 9.423981 6.148377 11.197366 0.000000 6.302655 6.307092 5.972604 5.963067 0.000000 3.165597 3.175417 6.349568 6.353186 3.773016 0.000000 8.494165 8.489934 6.913740 6.875784 2.339702 6.108728 0.000000 3.308534 7.429259 3.182687 10.894065 6.306015 4.857459 8.016345 0.000000 7.313474 3.168155 10.853225 3.320582 6.309686 4.787242 8.029513 9.615426 0.000000 5.631390 5.638859 5.622296 5.625801 1.556530 2.950662 3.634768 5.752796 5.756349 0.000000 6.881666 6.886994 5.752493 5.754797 2.397565 4.325124 3.583447 6.552480 6.578681 1.528076 0.000000 4.440002 5.590249 4.434643 6.917441 2.467049 2.469502 4.552831 4.240514 6.479613 1.515343 2.555410 0.000000 5.577623 4.442304 6.912698 4.439922 2.464802 2.465840 4.544536 6.504027 4.242544 1.516886 2.556306 2.512091 0.000000 7.900742 7.902070 6.131295 6.117582 2.351616 5.362516 2.479262 7.342906 7.373797 2.412260 1.408622 3.487866 3.484785 0.000000 3.099099 4.545567 4.950437 7.179152 3.404401 1.401130 5.655223 3.742442 6.055948 2.548349 3.807253 1.414350 2.835782 4.813038 0.000000 4.534998 3.098019 7.181565 4.952610 3.409171 1.402069 5.653874 6.115854 3.692521 2.556645 3.813677 2.845932 1.416996 4.816348 2.414866 0.000000 7.616110 7.615791 6.271793 6.248405 1.425122 5.119496 1.242828 7.225353 7.242096 2.446764 2.372338 3.470171 3.464485 1.489765 4.644146 4.645641 0.000000 7.325618 7.334055 6.015296 6.033239 3.785330 4.940923 4.864993 6.907640 6.946774 2.647920 1.406133 3.320015 3.325273 2.446200 4.433139 4.441836 3.707052 0.000000 4.949963 6.899856 3.089378 8.131837 3.166048 3.735020 4.733201 3.692201 7.884815 2.549975 2.988660 1.416073 3.832832 3.664588 2.428265 4.257578 3.773790 3.583305 0.000000 6.886906 4.952683 8.122426 3.098209 3.153623 3.731585 4.706765 7.904431 3.745223 2.544932 2.982152 3.828230 1.413895 3.648711 4.245835 2.428349 3.752848 3.587741 5.043931 0.000000 9.181604 9.182234 6.736863 6.722474 3.725116 6.697783 3.167029 8.371073 8.415995 3.758023 2.462976 4.744415 4.742183 1.409485 6.107575 6.110804 2.609508 2.870308 4.692660 4.678614 0.000000 2.138952 5.137951 4.423025 8.546768 4.569713 2.391636 6.681352 2.465866 7.160374 3.849665 4.975848 2.460882 4.245529 5.937353 1.412954 3.677111 5.752103 5.480677 2.811018 5.652088 7.168903 0.000000 5.119181 2.124030 8.547915 4.438873 4.578819 2.391444 6.681582 7.232047 2.396594 3.863334 4.989390 4.256824 2.473485 5.946375 3.676841 1.414416 5.757310 5.498859 5.664558 2.828655 7.178467 4.771136 0.000000 4.431029 7.313511 2.134411 9.356522 4.389025 4.215475 5.911297 2.406038 8.764453 3.843274 4.367034 2.457515 4.964084 5.035978 2.816037 5.083728 5.064522 4.802917 1.400521 6.268672 5.991161 2.444998 6.433204 0.000000 7.287666 4.417662 9.340815 2.153566 4.372176 4.199854 5.880558 8.792462 2.477307 3.833661 4.359697 4.953125 2.446219 5.020121 5.063072 2.799045 5.041192 4.808050 6.262645 1.399648 5.978283 6.413561 2.445406 7.394685 0.000000 8.682229 8.688804 6.616850 6.631278 4.747850 6.352009 5.238843 7.980847 8.033454 3.890810 2.419476 4.602959 4.606787 2.790825 5.797951 5.805256 4.265633 1.416254 4.609416 4.611197 2.459939 6.782766 6.799680 5.780665 5.785416 0.000000 3.094625 6.553687 3.091586 9.560079 4.987948 3.704881 6.805616 1.382401 8.461715 4.371990 5.218179 2.859178 5.148629 6.045640 2.457012 4.866600 5.942548 5.651171 2.450077 6.543573 7.135429 1.418732 6.072798 1.424285 7.477998 6.791309 0.000000 6.533189 3.079875 9.553336 3.107162 4.983842 3.697710 6.788338 8.519005 1.383464 4.374171 5.221040 5.149277 2.859935 6.041288 4.857058 2.447005 5.932400 5.662929 6.547259 2.460750 7.132353 6.065215 1.417112 7.488903 1.426325 6.801750 7.298563 0.000000 9.518312 9.521299 6.955083 6.953921 4.728550 7.107332 4.553488 8.649120 8.703516 4.323701 2.811833 5.187621 5.188244 2.416433 6.511175 6.516174 3.847175 2.470948 5.082082 5.075534 1.412849 7.524751 7.537828 6.309013 6.305153 1.420576 7.453823 7.457274 0.000000 6.043218 7.755216 3.147899 8.230497 3.168635 4.628804 4.238994 4.564191 8.408916 2.745812 2.658042 2.168211 4.204198 3.034881 3.418273 4.919273 3.339198 3.235810 1.093291 5.215351 3.856937 3.904268 6.324608 2.159858 6.540007 3.993279 3.438035 7.037441 4.261439 0.000000 7.741522 6.045566 8.219127 3.158431 3.152298 4.624430 4.205304 8.409993 4.637741 2.738553 2.649059 4.196809 2.166917 3.013055 4.905628 3.419091 3.311560 3.241015 5.213178 1.092937 3.838181 6.308436 3.921538 6.542088 2.165496 3.995984 7.030119 3.450015 4.253386 5.153452 0.000000 6.808639 6.822323 6.083526 6.118107 4.344190 4.581661 5.765219 6.598661 6.636767 2.943224 2.183848 3.316935 3.327083 3.443912 4.158038 4.170313 4.555256 1.094954 3.699960 3.715654 3.965255 5.124382 5.148186 4.746103 4.762887 2.189548 5.390199 5.411744 3.464795 3.624312 3.641427 0.000000 10.000589 9.999650 7.287059 7.265057 4.226188 7.533979 3.001722 9.093973 9.140948 4.586325 3.449816 5.573675 5.570460 2.176890 6.939758 6.942027 2.892879 3.964768 5.451615 5.435050 1.094690 7.977306 7.985190 6.705032 6.689192 3.463704 7.891415 7.885583 2.198400 4.559754 4.537940 5.059716 0.000000 9.214575 9.223517 7.107363 7.133083 5.789476 7.020657 6.328307 8.480130 8.540478 4.807676 3.414730 5.391067 5.397120 3.886151 6.487605 6.496314 5.359948 2.175502 5.350823 5.358654 3.445508 7.390107 7.409895 6.396057 6.408704 1.095380 7.365225 7.381561 2.177996 4.783171 4.793368 2.516585 4.364298 0.000000 10.565791 10.568678 7.653612 7.653236 5.760402 8.194007 5.313924 9.562094 9.624569 5.417854 3.906690 6.254094 6.255134 3.416014 7.583257 7.588328 4.769737 3.455100 6.055926 6.050531 2.177532 8.559112 8.572655 7.219943 7.218194 2.179408 8.415612 8.420181 1.095007 5.173308 5.167084 4.359635 2.540060 2.497083 0.000000 2.648347 7.055322 4.178599 11.062814 6.786153 4.821124 8.631039 0.998075 9.492020 6.208202 7.144291 4.714286 6.761952 8.005867 3.930459 6.168576 7.828688 7.506743 4.417729 8.168868 9.105622 2.527908 7.143672 3.252826 8.926632 8.660040 1.970506 8.494562 9.391094 5.374360 8.781238 7.112059 9.854218 9.147803 10.337424 0.000000 8.266298 4.162508 11.507154 2.662739 6.699144 5.619993 8.209052 10.452316 0.996786 6.210037 6.867151 7.098161 4.715716 7.559762 6.822497 4.417145 7.479264 7.193298 8.483708 3.933160 8.489906 7.996412 3.244516 9.454694 2.543146 8.154189 9.255381 1.972778 8.751932 8.910762 4.653990 6.956002 9.163899 8.634826 9.607486 10.378479 0.000000 C20H8I4O5 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 0 827.828880000001 AuxInfo=1/0/N:29,26,21,18,19,20,14,11,12,13,24,25,22,23,27,28,15,16,17,10,3,4,1,2,8,9,7,6,5/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.1/rA:37IIIIOOO1OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s5;s10;s10;s10;s11;s6s12;s6s13;s5s7s14;s11;s12;s13;s14;s1s15;s2s16;s3s19;s4s20;s18;s8s22s24;s9s23s25;s21s26;s19;s20;s18;s21;s26;s29;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0774747 0.0439886 0.0293535 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= 17391 NPrTT= 88144 LenC2= 15493 LenP2D= 48883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 2.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 299 299 299 300 300 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1186.99387176148 -1186.41609319104 0.577778570448 -1186.89973444706 -0.483641256026 -1186.90800902523 -0.008274578171 -1187.26769148295 -0.359682457720 -1187.28320941521 -0.015517932261 -1187.31176062970 -0.028551214484 -1187.31424273373 -0.002482104032 -1187.31447948203 -0.000236748298 -1187.31451199221 -0.000032510186 -1187.31451890514 -0.000006912926 -1187.31451954208 -0.000000636942 -1187.31451965149 -0.000000109414 -1187.31451966368 -0.000000012182 -1187.31451966966 -0.000000005979 -1187.31451967002 -0.000000000366 -1187.31451967014 -0.000000000122 -1187.31451967001 0.000000000134 -1187.31451967 18 1.150096641829e+03 -7.717651969476e+03 2.896556963752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236835. IVT= 311760 IEndB= 311760 NGot= 2818572288 MDV= 1656375414 LenX= 1656375414 LenY= 1656278873 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571604 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=1176936577. 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= 48205 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 9.62D+02 1.07D+01. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.84D+02 2.19D+00. 111 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.27D+00 1.50D-01. 111 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.20D-03 3.98D-03. 107 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.56D-06 1.37D-04. 39 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.50D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 7.71D-14 3.26D-08. 1 vectors produced by pass 7 Test12= 2.08D-14 1.00D-09 XBig12= 4.87D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 597 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.545 0.609 445.037 -0.598 1.947 171.320 703.174 4.657 847.801 -2.235 30.026 347.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5349.200S 2017-04-12T19:14:10.000+02:00 -18.85154 -18.82444 -18.82245 -18.81017 -18.76943 -10.03684 -10.01779 -10.01674 -10.01475 -10.01327 -10.01316 -9.98377 -9.98228 -9.97746 -9.97350 -9.95607 -9.95491 -9.95405 -9.95015 -9.94882 -9.94513 -9.94497 -9.94424 -9.94419 -9.94188 -1.04133 -1.01000 -1.00812 -1.00721 -0.94547 -0.83236 -0.82808 -0.81757 -0.76970 -0.75414 -0.73143 -0.72728 -0.72364 -0.71472 -0.67723 -0.66643 -0.66298 -0.65256 -0.64172 -0.60733 -0.60479 -0.59925 -0.57824 -0.57110 -0.56092 -0.54700 -0.53585 -0.51360 -0.50212 -0.48424 -0.48083 -0.46353 -0.45649 -0.44655 -0.43683 -0.43315 -0.42722 -0.42097 -0.41092 -0.40555 -0.40406 -0.39961 -0.38731 -0.38543 -0.38085 -0.36763 -0.36361 -0.35619 -0.35391 -0.35334 -0.34416 -0.34074 -0.33380 -0.33166 -0.33027 -0.32194 -0.31163 -0.30236 -0.28234 -0.27481 -0.27358 -0.26714 -0.26484 -0.26326 -0.26138 -0.25663 -0.24031 -0.23999 -0.23540 -0.23320 -0.22551 -0.22156 -0.21279 -0.10605 -0.10431 -0.09986 -0.08662 -0.07752 -0.07693 -0.07063 -0.06604 -0.06202 -0.05498 -0.01275 -0.00334 0.00636 0.02057 0.02466 0.03039 0.03391 0.03411 0.03991 0.04397 0.04540 0.04729 0.04930 0.05901 0.06139 0.06640 0.06779 0.07760 0.07811 0.08863 0.09875 0.10443 0.10512 0.11244 0.11930 0.12327 0.12740 0.14019 0.14753 0.15847 0.15988 0.16482 0.17196 0.18031 0.18911 0.19369 0.19981 0.21119 0.21537 0.22334 0.22861 0.24055 0.25003 0.25035 0.25129 0.25234 0.25643 0.26818 0.27841 0.27926 0.28466 0.28582 0.29364 0.29825 0.30968 0.31445 0.32535 0.32903 0.33057 0.33573 0.34175 0.34483 0.35088 0.35425 0.35713 0.35911 0.36521 0.37024 0.37383 0.37969 0.38070 0.38604 0.38617 0.38857 0.39983 0.40664 0.40958 0.41742 0.42062 0.43127 0.43338 0.43773 0.44797 0.44913 0.45609 0.46716 0.47124 0.47178 0.48353 0.48912 0.50116 0.50153 0.51006 0.52154 0.52927 0.53252 0.53376 0.54770 0.55863 0.57157 0.57529 0.59182 0.59621 0.61074 0.61355 0.62488 0.63982 0.64812 0.65545 0.66727 0.67298 0.68246 0.68709 0.69624 0.72197 0.72469 0.73701 0.74174 0.75053 0.76197 0.76943 0.78325 0.78932 0.79444 0.79797 0.81140 0.82206 0.83553 0.85059 0.85362 0.88675 0.89117 0.89375 0.90462 0.91268 0.92399 0.93437 0.94859 0.95672 0.96123 0.97212 0.98296 0.99981 1.02208 1.03065 1.04341 1.05223 1.06741 1.08304 1.09215 1.10108 1.11182 1.11933 1.13771 1.15546 1.17056 1.17925 1.20141 1.23467 1.26065 1.27281 1.27639 1.29732 1.34435 1.41894 1.42322 1.43781 1.46690 1.67895 1.69824 1.74371 1.78804 1.80079 12.88900 13.45477 13.74929 14.06520 22.21362 22.34631 22.34970 22.46755 22.50150 22.52880 22.53060 22.54615 22.55490 22.55921 22.62981 22.64939 22.66072 22.66829 22.69005 22.69341 22.73210 22.76660 22.78438 22.78878 41.48841 41.51176 41.52347 41.53859 41.56659 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 I I I I O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.186173 0.197503 0.162312 0.144966 -0.221691 -0.264736 -0.198330 -0.382464 -0.383325 -0.096755 0.278769 0.408258 0.404592 0.094249 0.323222 0.327650 0.098349 -0.387209 -0.273841 -0.284067 -0.376187 -0.786879 -0.756473 -0.657055 -0.659104 -0.213123 0.645713 0.638290 -0.218671 0.269630 0.268478 0.260733 0.273769 0.239186 0.240963 0.346256 0.350850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 I I I I O O O O O C C C C C C C C C C C C C C C C C C C C 0.186173 0.197503 0.162312 0.144966 -0.221691 -0.264736 -0.198330 -0.036208 -0.032475 -0.096755 0.278769 0.408258 0.404592 0.094249 0.323222 0.327650 0.098349 -0.126476 -0.004211 -0.015588 -0.102418 -0.786879 -0.756473 -0.657055 -0.659104 0.026063 0.645713 0.638290 0.022292 0.00000 -7.28512445e-01 4.61838242e-01 -2.21370204e+00 4.29545137e+02 6.09318239e-01 4.45036515e+02 -5.97858798e-01 1.94703352e+00 1.71320339e+02 -5.8121 -0.0005 -0.0003 0.0001 1.5238 5.3644 7.5232 18.1942 37.7900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7811 18.1805 37.7856 42.5136 46.0114 49.5273 74.0861 75.5491 78.1478 90.6971 105.4680 130.6375 132.4016 135.8258 141.6620 155.8495 195.6718 204.4192 241.2951 248.8817 250.0315 266.5735 267.6585 270.9443 315.8361 327.5449 366.0095 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