Gaussian 09 GINC-KIMIK2121 CBGUSER 000135980 EM64L-G09RevD.01 11-Jul-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 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5446.inp" -scrdir="/scratch/" chk=000135980.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 000135980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 2 3 4 5 6 9 10 6 11 12 7 13 14 8 15 16 17 18 8 19 20 21 22 1.5602 1.5609 1.5326 1.538 1.5407 1.0934 1.097 1.5409 1.0968 1.0935 1.5251 1.0941 1.0967 1.5249 1.0943 1.0965 1.0928 1.0959 1.5193 1.0966 1.0936 1.0965 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 9 1 1 1 6 6 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 3 3 17 4 4 4 8 8 19 5 5 5 7 7 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 86.1427 115.1686 115.9149 116.6138 115.1629 107.1237 87.8099 116.5215 114.2904 115.5992 113.1128 108.5031 87.7806 114.3695 116.728 113.0761 115.4777 108.4177 104.2159 113.1965 110.4992 111.5378 109.3053 108.0339 104.0441 113.2848 110.586 111.5578 109.2687 108.0415 87.5238 115.7835 113.854 115.7811 113.8293 108.9357 103.1288 110.2083 112.2699 110.1422 112.6749 108.3578 103.0601 110.2228 112.2809 110.1573 112.6761 108.382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 2 17 18 2 17 18 2 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 5 21 22 5 21 22 5 21 22 -24.2817 -141.9374 90.1573 -141.9536 100.3907 -27.5146 91.8886 -25.7671 -153.6724 24.2798 -90.1173 141.8262 140.574 26.1769 -101.8797 -92.6102 152.9927 24.9361 -143.5453 95.0835 -26.2346 117.6938 -3.6773 -124.9955 -12.9999 -134.3711 104.3107 116.6036 -4.7285 -126.1819 -145.0228 93.6451 -27.8083 -13.5218 -134.8538 103.6928 24.583 142.137 -90.4435 143.0841 -99.3619 28.0576 -90.9649 26.589 154.0085 -24.5722 -142.1283 90.4778 91.0435 -26.5127 -153.9066 -143.2649 99.1789 -28.215 34.7088 -82.8488 156.2607 157.1759 39.6182 -81.2723 -83.4244 159.018 38.1274 34.9883 -82.5565 156.5045 157.465 39.9202 -81.0188 -83.137 159.3182 38.3792 -43.5963 73.9947 -164.8444 74.0079 -168.4012 -47.2403 -164.8738 -47.2828 73.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2895 LenP2D= 10786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.86D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00165 0.00483 0.01644 0.01730 0.02046 0.02308 0.03591 0.03721 0.04089 0.04486 0.04674 0.04792 0.04870 0.04896 0.05001 0.05264 0.05353 0.05566 0.05960 0.06091 0.06202 0.06380 0.06737 0.06986 0.07224 0.07349 0.07863 0.08155 0.08539 0.08617 0.08958 0.10436 0.10546 0.11284 0.19434 0.21817 0.24097 0.24819 0.25629 0.26343 0.27509 0.28120 0.28257 0.30468 0.32896 0.33700 0.33944 0.34036 0.34091 0.34113 0.34226 0.34336 0.34422 0.34474 0.34556 0.34724 0.35135 0.36279 0.52377 RFO step: Lambda=-2.07460782D-07. 1 2 3 0.00234156 0.00000397 0.00000000 0.00003674 0.00003662 0.00003662 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.98575 2.96783 2.93024 2.92845 2.96293 2.08753 2.08940 2.96487 2.08936 2.08699 2.96233 2.09370 2.08890 2.92667 2.08999 2.09696 2.08302 2.08631 2.95321 2.08911 2.08779 2.09205 2.08797 1.54133 2.06199 1.97263 2.08190 2.01991 1.79421 1.55729 2.03777 1.95569 2.04348 1.95667 1.89599 1.56263 1.95433 2.03216 1.95512 2.04605 1.89684 1.85861 1.90453 1.94738 1.92459 1.96437 1.86448 1.80381 1.97351 1.90867 1.97654 1.92346 1.87720 1.54980 2.04022 1.96195 2.04014 1.95914 1.89534 1.84180 1.92887 1.95464 1.93219 1.94216 1.86552 1.82121 1.91287 1.97109 1.92073 1.96715 1.87089 -0.26652 -2.36450 1.71649 -2.40680 1.77841 -0.42379 1.78162 -0.31636 -2.51856 0.26633 -1.71710 2.36877 2.38924 0.40581 -1.79151 -1.73807 2.56169 0.36437 -1.67891 2.52705 0.47084 2.76873 0.69150 -1.36471 0.50618 -1.57104 2.65593 1.51762 -0.62603 -2.71717 -3.02468 1.11485 -0.97629 -0.72461 -2.86827 1.32378 0.26674 2.35724 -1.71669 2.35971 -1.83297 0.37628 -1.71536 0.37514 2.58439 -0.26837 -2.35894 1.71768 1.71433 -0.37624 -2.58281 -2.35870 1.83392 -0.37264 -0.09937 -2.18891 2.01641 1.96471 -0.12483 -2.20270 -2.23846 1.95519 -0.12268 0.66755 -1.38882 2.80988 2.80919 0.75282 -1.33167 -1.37043 2.85638 0.77189 -0.34800 1.70297 -2.49290 1.73934 -2.49288 -0.40555 -2.47187 -0.42091 1.66642 0.00000 -0.00004 -0.00002 -0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00035 0.00011 -0.00003 -0.00007 -0.00007 0.00000 -0.00006 -0.00002 -0.00087 -0.00007 0.00008 -0.00007 -0.00003 -0.00008 0.00001 -0.00006 0.00015 0.00007 0.00006 -0.00006 0.00003 -0.00007 -0.00009 -0.00028 0.00067 -0.00066 0.00029 -0.00013 0.00005 -0.00005 0.00020 -0.00019 0.00007 -0.00012 -0.00003 0.00018 -0.00018 0.00008 0.00004 -0.00004 0.00034 0.00020 0.00023 -0.00046 -0.00024 0.00061 -0.00024 -0.00006 0.00008 -0.00026 -0.00013 -0.00008 0.00023 -0.00019 0.00014 -0.00018 0.00004 0.00032 0.00024 -0.00022 -0.00025 0.00001 -0.00011 0.00000 0.00030 -0.00026 0.00039 -0.00035 -0.00004 -0.00071 -0.00089 -0.00098 -0.00142 -0.00160 -0.00169 -0.00151 -0.00168 -0.00177 0.00071 0.00097 0.00078 0.00076 0.00102 0.00083 0.00117 0.00143 0.00124 -0.00134 -0.00177 -0.00181 -0.00165 -0.00208 -0.00211 -0.00153 -0.00196 -0.00199 0.00206 0.00169 0.00206 0.00150 0.00112 0.00149 0.00215 0.00177 0.00214 0.00071 0.00089 0.00097 0.00075 0.00093 0.00101 0.00085 0.00103 0.00111 -0.00072 -0.00097 -0.00098 -0.00083 -0.00109 -0.00110 -0.00087 -0.00113 -0.00114 0.00030 0.00027 0.00040 0.00081 0.00078 0.00090 0.00036 0.00033 0.00045 -0.00203 -0.00263 -0.00262 -0.00187 -0.00247 -0.00246 -0.00217 -0.00277 -0.00275 0.00102 0.00155 0.00154 0.00138 0.00191 0.00190 0.00108 0.00161 0.00160 -0.00010 -0.00020 -0.00059 -0.00003 -0.00001 0.00003 0.00016 0.00005 0.00019 -0.00005 0.00021 0.00026 0.00004 0.00024 0.00005 0.00016 -0.00001 0.00013 0.00024 0.00004 -0.00004 0.00003 -0.00003 0.00004 0.00020 -0.00051 0.00074 -0.00037 -0.00015 -0.00030 0.00057 -0.00060 0.00042 -0.00036 0.00014 -0.00029 -0.00015 0.00002 -0.00026 0.00041 0.00017 0.00004 -0.00031 -0.00042 -0.00025 0.00055 0.00035 0.00039 -0.00001 -0.00017 -0.00007 -0.00029 0.00014 -0.00007 0.00012 -0.00027 0.00030 -0.00021 0.00007 0.00008 0.00012 -0.00019 0.00019 -0.00012 -0.00006 0.00005 0.00006 -0.00031 -0.00021 0.00024 0.00016 -0.00113 -0.00160 -0.00175 -0.00209 -0.00257 -0.00271 -0.00161 -0.00208 -0.00223 0.00112 0.00156 0.00144 0.00162 0.00206 0.00193 0.00174 0.00218 0.00205 0.00211 0.00255 0.00257 0.00139 0.00183 0.00184 0.00146 0.00190 0.00192 -0.00021 -0.00038 -0.00042 -0.00063 -0.00080 -0.00084 -0.00004 -0.00020 -0.00025 0.00111 0.00145 0.00141 0.00171 0.00205 0.00202 0.00196 0.00230 0.00226 -0.00113 -0.00130 -0.00148 -0.00146 -0.00164 -0.00181 -0.00110 -0.00128 -0.00146 -0.00240 -0.00274 -0.00261 -0.00289 -0.00322 -0.00309 -0.00225 -0.00258 -0.00245 -0.00153 -0.00134 -0.00138 -0.00132 -0.00113 -0.00118 -0.00141 -0.00122 -0.00126 0.00243 0.00243 0.00265 0.00272 0.00272 0.00294 0.00268 0.00268 0.00290 -0.00011 -0.00025 -0.00022 0.00007 -0.00002 -0.00004 0.00009 0.00007 0.00013 -0.00007 -0.00063 0.00019 0.00011 0.00014 0.00001 0.00007 0.00000 0.00007 0.00038 0.00011 0.00002 -0.00004 0.00000 -0.00001 0.00009 -0.00081 0.00137 -0.00105 0.00021 -0.00044 0.00063 -0.00065 0.00063 -0.00054 0.00021 -0.00042 -0.00018 0.00021 -0.00044 0.00049 0.00021 0.00023 -0.00004 -0.00030 -0.00009 0.00003 0.00015 0.00109 -0.00030 -0.00023 -0.00003 -0.00056 0.00002 -0.00014 0.00035 -0.00046 0.00044 -0.00040 0.00011 0.00061 0.00030 -0.00046 -0.00012 -0.00017 -0.00014 0.00017 0.00031 -0.00061 0.00017 -0.00017 0.00014 -0.00184 -0.00249 -0.00273 -0.00348 -0.00413 -0.00437 -0.00315 -0.00380 -0.00403 0.00183 0.00252 0.00221 0.00236 0.00306 0.00274 0.00294 0.00364 0.00332 0.00077 0.00076 0.00077 -0.00026 -0.00027 -0.00026 -0.00006 -0.00007 -0.00006 0.00183 0.00132 0.00165 0.00084 0.00032 0.00065 0.00207 0.00156 0.00189 0.00181 0.00234 0.00238 0.00246 0.00298 0.00303 0.00280 0.00333 0.00337 -0.00184 -0.00228 -0.00246 -0.00229 -0.00273 -0.00291 -0.00197 -0.00241 -0.00260 -0.00211 -0.00248 -0.00220 -0.00207 -0.00243 -0.00215 -0.00191 -0.00228 -0.00200 -0.00351 -0.00395 -0.00395 -0.00317 -0.00361 -0.00361 -0.00357 -0.00401 -0.00401 0.00347 0.00401 0.00419 0.00412 0.00466 0.00484 0.00375 0.00429 0.00447 2.98564 2.96759 2.93003 2.92852 2.96290 2.08748 2.08949 2.96494 2.08949 2.08692 2.96169 2.09389 2.08901 2.92681 2.09000 2.09704 2.08302 2.08638 2.95358 2.08921 2.08781 2.09201 2.08797 1.54132 2.06208 1.97182 2.08327 2.01886 1.79442 1.55685 2.03840 1.95503 2.04411 1.95612 1.89619 1.56220 1.95415 2.03238 1.95468 2.04654 1.89705 1.85884 1.90450 1.94708 1.92450 1.96440 1.86463 1.80490 1.97321 1.90844 1.97651 1.92290 1.87722 1.54966 2.04057 1.96149 2.04058 1.95874 1.89546 1.84241 1.92917 1.95418 1.93206 1.94199 1.86538 1.82138 1.91319 1.97048 1.92090 1.96698 1.87104 -0.26836 -2.36699 1.71376 -2.41028 1.77428 -0.42815 1.77847 -0.32016 -2.52259 0.26816 -1.71457 2.37098 2.39160 0.40887 -1.78877 -1.73512 2.56533 0.36769 -1.67814 2.52781 0.47161 2.76846 0.69123 -1.36497 0.50612 -1.57111 2.65588 1.51946 -0.62472 -2.71552 -3.02384 1.11517 -0.97563 -0.72254 -2.86671 1.32567 0.26855 2.35958 -1.71431 2.36217 -1.82999 0.37931 -1.71256 0.37846 2.58776 -0.27021 -2.36122 1.71522 1.71203 -0.37898 -2.58572 -2.36067 1.83151 -0.37524 -0.10148 -2.19139 2.01421 1.96264 -0.12726 -2.20485 -2.24037 1.95291 -0.12468 0.66404 -1.39277 2.80592 2.80602 0.74921 -1.33528 -1.37400 2.85238 0.76789 -0.34453 1.70697 -2.48870 1.74346 -2.48822 -0.40071 -2.46812 -0.41662 1.67089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000019 0.009510 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.953192e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 2 3 4 5 6 9 10 6 11 12 7 13 14 8 15 16 17 18 8 19 20 21 22 1.58 1.5705 1.5506 1.5497 1.5679 1.1047 1.1057 1.5689 1.1056 1.1044 1.5676 1.1079 1.1054 1.5487 1.106 1.1097 1.1023 1.104 1.5628 1.1055 1.1048 1.1071 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 9 1 1 1 6 6 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 3 3 17 4 4 4 8 8 19 5 5 5 7 7 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 88.3114 118.1434 113.0231 119.2838 115.7323 102.8005 89.2262 116.7556 112.0526 117.0825 112.1087 108.6321 89.532 111.9747 116.4344 112.02 117.2302 108.6811 106.4904 109.1217 111.5765 110.2709 112.5501 106.8267 103.3507 113.0736 109.3587 113.2474 110.2059 107.5556 88.7971 116.896 112.4113 116.8916 112.2504 108.5952 105.5273 110.5159 111.9926 110.7061 111.2778 106.8865 104.3477 109.5995 112.935 110.0498 112.7092 107.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 4 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560234 0.000000 1.560909 2.131456 0.000000 1.532576 2.610934 2.632209 0.000000 1.538013 2.626268 2.615997 2.470287 0.000000 2.150465 1.540748 1.540891 3.506275 3.024679 0.000000 2.413001 3.761118 3.583811 1.525065 2.383439 4.554141 0.000000 2.414374 3.567215 3.771389 2.384677 1.524934 4.354583 1.519302 0.000000 2.270112 1.093406 3.091747 3.265275 2.799119 2.241704 4.177082 3.633338 0.000000 2.246312 1.097007 2.658660 2.748947 3.548941 2.214563 4.136188 4.243934 1.777718 0.000000 2.247729 2.659007 1.096818 2.776454 3.539699 2.214095 3.929007 4.467000 3.736237 2.752192 0.000000 2.273187 3.092114 1.093462 3.299348 2.784246 2.240438 3.883155 3.998387 3.924285 3.736053 1.776656 0.000000 2.206082 3.187250 2.692240 1.094107 3.328361 3.815419 2.178994 3.340941 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0.33999 1.05585 -0.86605 0.95801 1.04787 0.63650 -0.81096 1.21939 1.72552 0.17495 -1.23099 -0.27626 0.01611 -1.20572 0.24849 0.19284 -0.28570 0.18489 1.58555 -0.55502 -1.21281 0.85934 -0.29146 1.90298 1.32628 -1.43610 -1.21327 -0.13831 -0.80011 0.63164 -0.04102 0.04041 -0.06397 0.04676 -0.02271 0.07254 -0.02421 -0.00700 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17437 0.81398 0.73099 0.48121 0.87618 0.85635 0.84470 -0.14358 -0.08283 -0.08561 1.17430 0.81415 0.72812 0.65200 0.85529 0.92297 0.88453 0.10949 0.29233 0.15003 1.17431 0.81415 0.72901 0.64102 0.85436 0.90991 0.89773 0.10999 0.21682 0.23180 1.17426 0.81413 0.72665 0.63926 0.86504 0.90082 0.91712 0.09170 0.18036 0.26055 1.17426 0.81416 0.72556 0.65177 0.86835 0.89314 0.92065 0.08690 0.16081 0.26220 1.17428 0.81427 0.72844 0.60183 0.90236 0.91355 0.85149 0.21225 0.17590 0.09292 1.17427 0.81421 0.72693 0.59491 0.89564 0.86617 0.91613 0.15903 0.08450 0.20916 1.17427 0.81420 0.72736 0.59764 0.88106 0.87867 0.91815 0.12913 0.11279 0.21355 0.52207 0.25203 0.51741 0.25682 0.51760 0.25991 0.52255 0.24841 0.52042 0.25851 0.51936 0.26320 0.51982 0.25706 0.51889 0.25962 0.52227 0.24596 0.51765 0.25693 0.51914 0.27233 0.52088 0.25520 0.51893 0.27246 0.52065 0.25309 -0.1637 0.0081 -0.0009 0.1639 -52.2103 -50.2050 -50.7080 -0.4569 -0.0942 0.2361 -1.1692 0.8361 0.3331 -0.4569 -0.0942 0.2361 -1.1591 -0.5553 0.2741 2.3641 -1.2777 -0.5054 -2.3556 0.2664 -0.0045 -0.0851 -867.1684 -285.6237 -205.4809 -5.2800 -0.1615 -0.7231 -3.5478 -0.3614 1.7928 -188.0044 -180.3161 -80.4709 4.4345 -0.5652 -0.7295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579992 0.000000 1.570510 2.194684 0.000000 1.550618 2.685514 2.693189 0.000000 1.549669 2.610182 2.642215 2.422946 0.000000 2.210841 1.567914 1.568940 3.571192 3.180354 0.000000 2.498346 3.487757 3.950853 1.567597 2.457707 4.644044 0.000000 2.430720 3.244846 3.900071 2.492232 1.548725 4.321811 1.562770 0.000000 2.299600 1.104672 3.125762 3.359648 2.744742 2.292542 3.719463 3.117053 0.000000 2.242915 1.105663 2.789195 2.792688 3.496348 2.232883 3.703227 3.846527 1.795338 0.000000 2.233490 2.787870 1.105644 2.802621 3.529119 2.232666 4.289887 4.600920 3.854026 2.986054 0.000000 2.287016 3.125880 1.104389 3.368768 2.797685 2.294977 4.464749 4.244543 3.896127 3.855144 1.795644 0.000000 2.181165 3.533998 2.820436 1.107936 2.910967 4.065532 2.210960 3.188200 4.314625 3.673098 2.705938 3.248505 0.000000 2.210652 2.783501 3.127955 1.105397 3.373408 3.764877 2.237924 3.319690 3.525911 2.440000 2.953278 4.004301 1.777211 0.000000 2.228911 2.741773 2.978473 3.420222 1.105974 3.080461 3.444176 2.230214 2.581681 3.788554 4.024475 3.011331 3.954654 4.262884 0.000000 2.184689 3.523303 2.862714 2.778606 1.109664 3.785160 2.850982 2.194782 3.805271 4.373958 3.659804 2.642797 2.841929 3.850019 1.787426 0.000000 3.137500 2.288460 2.289336 4.298263 4.259823 1.102287 5.502440 5.331459 3.006194 2.511079 2.510636 3.008734 4.744170 4.255434 4.174031 4.838369 0.000000 2.806686 2.235431 2.234332 4.319853 3.273079 1.104030 5.177794 4.530748 2.520057 3.106382 3.104539 2.520114 4.805963 4.680497 2.806675 3.839387 1.791660 0.000000 3.286926 4.488429 4.571155 2.212288 3.050370 5.494852 1.105508 2.210453 4.771009 4.723889 4.831025 4.906435 2.342476 2.926842 4.084001 3.061973 6.367549 6.003012 0.000000 3.230584 3.832290 4.716993 2.230494 3.353179 5.193664 1.104809 2.217196 3.934594 3.799060 4.972514 5.374977 2.996914 2.408512 4.215850 3.903004 5.952129 5.787726 1.775475 0.000000 2.825040 3.072312 4.315775 3.058697 2.185040 4.348832 2.203205 1.107063 2.611150 3.603806 5.048691 4.808142 3.966060 3.622966 2.475304 3.092244 5.293994 4.510009 3.051002 2.382805 0.000000 3.416469 4.301701 4.778093 3.402461 2.225538 5.274807 2.235234 1.104905 4.087117 4.947131 5.510422 4.936648 3.897571 4.286973 2.722941 2.486545 6.323375 5.352794 2.415899 2.830614 1.780334 0.000000 3.9459711 1.5244223 1.4224860 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2891 LenP2D= 10729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.75D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.531813121954 -312.593950220294 -0.062137098340 -312.764088383997 -0.170138163703 -312.764675345841 -0.000586961844 -312.766239944590 -0.001564598749 -312.766245989567 -0.000006044977 -312.766247804568 -0.000001815001 -312.766314541311 -0.000066736744 -312.766314684390 -0.000000143079 -312.766314682017 0.000000002373 -312.766314693216 -0.000000011200 -312.766314693305 -0.000000000089 -312.766314693317 -0.000000000012 -312.766314693326 -0.000000000008 -312.766314693 14 3.115772929235e+02 -1.522976427182e+03 4.997878596796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18358372. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44007645e-02 3.18640836e-03 -3.59294296e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012201030 -0.024536011 -0.005521144 -0.001562460 0.020051673 -0.007855359 -0.001361838 0.013674907 0.016143346 -0.007519581 -0.001040825 0.002291368 0.002418266 0.002641433 -0.001391224 0.021693078 -0.011805759 -0.002642641 -0.011970147 -0.007991393 -0.001609557 -0.008363550 0.008168237 0.001067961 -0.002518632 0.004408386 -0.007674333 -0.000601814 -0.005697369 0.001065935 -0.000197280 -0.004672414 -0.003383105 -0.002599017 0.000915739 0.008496470 0.004058666 -0.006081723 0.001361947 0.000784316 -0.001766889 -0.006813099 0.004906615 0.005539967 -0.001671391 0.001640067 0.001476607 0.006712910 0.008561625 0.000369149 0.000016964 -0.002156911 0.004182862 0.000951038 -0.001900085 -0.000617041 0.006931577 -0.007571725 -0.003557225 -0.000863269 -0.001973824 0.001000049 -0.006858752 -0.005966798 0.005337640 0.001244357 0.024536011 0.007303708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -312.775186183386 -312.775239975636 -0.000053792250 -312.775239935905 0.000000039731 -312.775331318870 -0.000091382965 -312.775331457021 -0.000000138152 -312.775331457440 -0.000000000419 -312.775331478308 -0.000000020868 -312.775331478387 -0.000000000079 -312.775331478414 -0.000000000026 -312.775331478417 -0.000000000004 -312.775331478 10 3.110189592515e+02 -1.511298770675e+03 4.943138270155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18357552. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.895943 -9.883636 -9.882135 -9.882050 -9.880675 -9.880367 -9.880344 -9.878814 -0.769639 -0.713134 -0.627539 -0.606049 -0.581003 -0.522662 -0.497628 -0.454989 -0.422902 -0.414842 -0.400980 -0.364710 -0.355118 -0.335605 -0.324954 -0.300699 -0.284972 -0.283989 -0.279687 -0.264907 -0.252814 -0.245386 -0.240323 0.068402 0.081980 0.096606 0.101076 0.102608 0.124846 0.132167 0.137985 0.140345 0.160963 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1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17444 0.81400 0.73136 0.48530 0.86443 0.84944 0.83471 -0.10782 -0.06608 -0.06489 1.17435 0.81419 0.72735 0.64975 0.84168 0.91859 0.87762 0.11664 0.28728 0.13803 1.17434 0.81419 0.72613 0.66149 0.84526 0.91005 0.88801 0.10467 0.21281 0.22176 1.17433 0.81416 0.72494 0.65677 0.84813 0.88842 0.91467 0.09994 0.16715 0.27195 1.17433 0.81416 0.72576 0.64421 0.86275 0.89058 0.89765 0.11708 0.20091 0.18339 1.17433 0.81430 0.72733 0.61407 0.88582 0.91144 0.84261 0.18265 0.18738 0.11752 1.17433 0.81427 0.72507 0.61366 0.87821 0.84604 0.91822 0.13487 0.08980 0.22075 1.17433 0.81424 0.72552 0.61948 0.87847 0.86379 0.90391 0.15735 0.11501 0.20236 0.51657 0.26080 0.51432 0.27315 0.51389 0.26985 0.51638 0.26029 0.51473 0.26825 0.51592 0.26977 0.51563 0.25952 0.51363 0.28614 0.51719 0.25545 0.51465 0.27162 0.51616 0.27314 0.51639 0.26942 0.51547 0.27470 0.51533 0.27413 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 C C C C C C C C H H H H H H H H H H H H H H 0.485096 -0.545486 -0.558711 -0.560449 -0.510813 -0.457451 -0.415240 -0.454458 0.222633 0.212530 0.216265 0.223331 0.217016 0.214305 0.224850 0.200233 0.227359 0.213724 0.210702 0.214195 0.209833 0.210536 0.00000 -4.54560053e-02 -1.26902940e-02 1.58632016e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1155 -0.0323 0.0403 0.1266 -51.8201 -50.5716 -50.7627 -0.1902 -0.4108 0.2893 -0.7686 0.4799 0.2887 -0.1902 -0.4108 0.2893 -2.1490 0.3111 -0.4638 2.3303 -0.6938 0.2846 -2.5111 -0.8562 -1.4525 0.8747 -874.8632 -292.1299 -221.2970 -8.5900 -13.3242 -3.2309 2.7015 -0.8687 4.5839 -191.4970 -183.2000 -83.3262 4.7138 -1.5049 -0.4234 0 -312.7753315 3.172E-9 5.529E-5 -0.57146,0.3567947,0.2146653,-0.1414427,-0.3054181,0.2150547 C01 [X(C8H14)] -0.045456 -0.0126903 0.0158632 @ 0.000055896 -0.000224056 0.000082264 -0.000039517 0.000155625 -0.000001735 -0.000046934 0.000114716 0.000034958 -0.000076012 0.000063836 -0.000071697 0.000147109 0.000026883 -0.000117797 -0.000034414 -0.000040047 -0.000001717 0.000100004 -0.000058740 -0.000022982 -0.000104089 0.000057020 0.000028417 0.000010740 -0.000013889 -0.000032008 0.000009338 -0.000028438 0.000036686 0.000018559 -0.000017940 -0.000003932 -0.000011238 -0.000005334 0.000001958 -0.000035997 0.000014551 0.000047419 0.000022412 0.000015446 -0.000027499 0.000019277 -0.000005035 -0.000011720 -0.000033044 -0.000031824 0.000008237 0.000008818 -0.000006566 -0.000007642 -0.000015678 0.000001986 -0.000003527 -0.000038393 0.000000092 0.000010098 0.000003899 -0.000003973 0.000027306 0.000023202 -0.000007867 0.000013285 0.000016061 -0.000006446 0.000011630 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000135980 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16305.inp" -scrdir="/scratch/" chk=000135980-Freq.chk nprocshared=4 mem=7GB #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 000135980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000404 0.000113 0.020401 0.007294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.1906389638 108 248 108 31 31 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 22 22 22 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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579992 0.000000 1.570510 2.194684 0.000000 1.550618 2.685514 2.693189 0.000000 1.549669 2.610182 2.642215 2.422947 0.000000 2.210842 1.567914 1.568940 3.571192 3.180354 0.000000 2.498346 3.487757 3.950853 1.567597 2.457708 4.644044 0.000000 2.430720 3.244847 3.900071 2.492232 1.548726 4.321812 1.562770 0.000000 2.299600 1.104673 3.125762 3.359648 2.744742 2.292543 3.719463 3.117053 0.000000 2.242916 1.105663 2.789195 2.792688 3.496349 2.232883 3.703227 3.846528 1.795339 0.000000 2.233490 2.787869 1.105643 2.802621 3.529118 2.232665 4.289887 4.600920 3.854026 2.986054 0.000000 2.287016 3.125879 1.104389 3.368768 2.797685 2.294977 4.464749 4.244543 3.896127 3.855144 1.795643 0.000000 2.181165 3.533998 2.820436 1.107937 2.910967 4.065532 2.210960 3.188200 4.314626 3.673099 2.705938 3.248505 0.000000 2.210652 2.783501 3.127955 1.105397 3.373408 3.764877 2.237924 3.319691 3.525912 2.440000 2.953278 4.004300 1.777211 0.000000 2.228912 2.741774 2.978473 3.420222 1.105973 3.080462 3.444176 2.230214 2.581681 3.788555 4.024475 3.011331 3.954654 4.262884 0.000000 2.184690 3.523303 2.862714 2.778607 1.109665 3.785160 2.850983 2.194783 3.805271 4.373959 3.659804 2.642797 2.841929 3.850020 1.787426 0.000000 3.137500 2.288460 2.289336 4.298263 4.259822 1.102286 5.502439 5.331459 3.006195 2.511079 2.510635 3.008733 4.744169 4.255434 4.174031 4.838369 0.000000 2.806687 2.235431 2.234332 4.319853 3.273079 1.104029 5.177794 4.530749 2.520057 3.106382 3.104538 2.520114 4.805963 4.680497 2.806676 3.839387 1.791660 0.000000 3.286925 4.488429 4.571155 2.212288 3.050370 5.494852 1.105508 2.210453 4.771008 4.723889 4.831025 4.906435 2.342476 2.926841 4.084001 3.061973 6.367549 6.003011 0.000000 3.230584 3.832290 4.716993 2.230494 3.353179 5.193664 1.104808 2.217196 3.934593 3.799060 4.972514 5.374977 2.996914 2.408512 4.215849 3.903004 5.952129 5.787726 1.775475 0.000000 2.825040 3.072312 4.315775 3.058698 2.185040 4.348833 2.203204 1.107063 2.611150 3.603806 5.048691 4.808142 3.966060 3.622966 2.475304 3.092244 5.293994 4.510009 3.051002 2.382805 0.000000 3.416469 4.301701 4.778093 3.402462 2.225538 5.274807 2.235234 1.104904 4.087116 4.947131 5.510422 4.936648 3.897571 4.286974 2.722940 2.486545 6.323375 5.352794 2.415900 2.830614 1.780334 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:22CCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2s3;s4;s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.9459706 1.5244222 1.4224858 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= 2926 NPrTT= 14406 LenC2= 2891 LenP2D= 10729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.75D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.562014118561 -312.618431406107 -0.056417287546 -312.773552448511 -0.155121042404 -312.773816430207 -0.000263981696 -312.775271138963 -0.001454708756 -312.775277013893 -0.000005874930 -312.775278268089 -0.000001254197 -312.775338469103 -0.000060201014 -312.775338615674 -0.000000146571 -312.775338613096 0.000000002577 -312.775338621197 -0.000000008100 -312.775338621304 -0.000000000108 -312.775338621314 -0.000000000010 -312.775338621313 0.000000000001 -312.775338621 14 3.110189819219e+02 -1.511298777815e+03 4.943138183079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18357520. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18360814. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 7.03D+01 1.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 2.19D+00 1.97D-01. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 3.17D-03 6.36D-03. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 4.20D-07 7.42D-05. 24 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 1.88D-11 5.01D-07. 3 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 1.16D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 291 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.546 -0.138 75.986 -0.566 -0.506 74.161 127.416 -0.227 122.226 -0.027 -1.096 124.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547S 2017-07-11T00:41:44.000+02:00 -9.89594 -9.88363 -9.88214 -9.88205 -9.88068 -9.88035 -9.88035 -9.87881 -0.76964 -0.71313 -0.62754 -0.60605 -0.58100 -0.52266 -0.49763 -0.45499 -0.42290 -0.41484 -0.40098 -0.36471 -0.35512 -0.33561 -0.32495 -0.30070 -0.28498 -0.28399 -0.27969 -0.26491 -0.25282 -0.24538 -0.24032 0.06840 0.08198 0.09661 0.10108 0.10261 0.12485 0.13217 0.13799 0.14035 0.16097 0.16226 0.17026 0.18112 0.18505 0.19136 0.21729 0.22304 0.23295 0.24365 0.24719 0.25471 0.26700 0.27377 0.28740 0.29588 0.30295 0.30997 0.32549 0.33306 0.34309 0.35233 0.36611 0.40500 0.41045 0.41917 0.43920 0.45389 0.45712 0.47511 0.48172 0.50827 0.52442 0.56705 0.58761 0.60506 0.64201 0.74285 0.79174 0.90456 0.92721 0.95374 0.96692 0.99098 1.01429 1.02264 1.05627 1.06998 1.09011 1.09600 1.14261 1.15603 1.17871 1.20514 1.22769 1.25287 1.25523 1.36453 1.42041 1.53667 22.46146 22.56405 22.60820 22.62448 22.63156 22.69017 22.70307 22.72456 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 C C C C C C C C H H H H H H H H H H H H H H 0.485003 -0.545347 -0.558598 -0.560359 -0.510831 -0.457521 -0.415279 -0.454419 0.222617 0.212525 0.216198 0.223281 0.216995 0.214285 0.224863 0.200241 0.227360 0.213727 0.210711 0.214197 0.209827 0.210524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.485003 -0.110206 -0.119118 -0.129079 -0.085728 -0.016434 0.009629 -0.034068 0.00000 -4.54815541e-02 1.35653427e-02 -1.52029548e-02 9.05458021e+01 -1.37901706e-01 7.59863823e+01 -5.65805809e-01 -5.05902654e-01 7.41606695e+01 -15.7723 -11.1435 -0.0003 -0.0003 -0.0002 8.1214 53.8896 105.1120 166.8911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6205 105.0863 166.7860 244.1100 351.3538 366.5462 447.2157 583.0690 673.0387 718.2759 765.5426 790.5367 820.4857 851.5698 880.3554 894.3549 904.7289 943.8117 949.5199 982.8526 991.1686 1003.8441 1041.6153 1056.5725 1114.4806 1164.7701 1165.9763 1184.3968 1193.7144 1209.0780 1222.1679 1228.5763 1241.2157 1255.2088 1267.4213 1276.3194 1295.8978 1303.6204 1318.0579 1448.4554 1457.0033 1461.0696 1467.1392 1470.7260 1475.9477 1489.3246 2970.3621 2979.6868 2991.2618 2992.8738 2997.3947 3006.1855 3019.3407 3033.3711 3042.3310 3052.1062 3059.0448 3064.1756 3073.1153 3093.7563 1.8204 1.9662 2.1387 2.0678 2.0059 1.9847 3.5447 2.0542 1.9750 1.9723 1.3094 1.2440 1.6616 2.0826 2.4709 1.9994 2.2502 2.4648 2.4604 1.8395 1.3659 1.3982 2.1242 1.5536 1.8097 1.9126 1.3511 1.4418 1.4992 1.5787 1.2424 1.3321 1.4139 1.5425 1.3567 1.6009 1.3033 1.5616 1.7646 1.0856 1.0864 1.0809 1.0894 1.0837 1.1187 1.0979 1.0624 1.0611 1.0611 1.0582 1.0581 1.0653 1.0634 1.1005 1.0992 1.1021 1.1060 1.1067 1.1048 1.1070 0.0030 0.0128 0.0351 0.0726 0.1459 0.1571 0.4177 0.4115 0.5271 0.5995 0.4521 0.4580 0.6590 0.8898 1.1283 0.9422 1.0852 1.2936 1.3069 1.0469 0.7906 0.8301 1.3579 1.0219 1.3243 1.5288 1.0822 1.1916 1.2587 1.3597 1.0934 1.1846 1.2834 1.4319 1.2840 1.5365 1.2896 1.5636 1.8062 1.3419 1.3589 1.3595 1.3816 1.3811 1.4358 1.4348 5.5226 5.5506 5.5937 5.5847 5.6012 5.6725 5.7116 5.9660 5.9946 6.0490 6.0980 6.1220 6.1473 6.2426 0.0080 0.0135 0.0254 0.0195 0.2323 0.2937 0.0821 2.5889 3.8224 1.1511 2.1884 0.9493 2.7252 1.1140 0.1801 3.6707 3.7308 4.0707 2.6298 2.0134 1.0643 2.7514 0.5954 0.6579 0.7363 2.4149 2.5716 0.4181 0.1638 1.4967 0.3869 0.7291 1.8699 5.7868 0.1664 3.6489 1.1082 0.8155 3.3319 10.0139 4.8184 4.7908 1.6443 10.7392 5.7253 4.4916 37.9159 27.1973 23.0619 91.9427 18.5473 66.5556 42.3224 15.5452 24.0596 17.7940 29.9698 7.8885 102.9490 82.5952 6 6 6 6 6 6 6 6 1 1 1 1 1 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