Gaussian 09 GINC-KIMIK2027 CBGUSER 000247033 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.3648999999998 0 1 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4555.inp" -scrdir="/scratch/" chk=000247033.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247033 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 15 16 16 16 18 18 18 19 19 19 20 20 20 12 18 13 19 17 20 7 8 21 12 17 13 17 9 11 12 13 10 22 14 16 15 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.7463 1.8002 1.7434 1.8023 1.7535 1.8002 1.4282 1.4319 1.0259 1.3578 1.3659 1.3595 1.3657 1.4052 1.4133 1.4146 1.4174 1.4018 1.0862 1.4035 1.4954 1.3932 1.085 1.3978 1.0852 1.0903 1.0996 1.0995 1.0971 1.1003 1.0971 1.0988 1.0977 1.0977 1.0972 1.0984 1.0984 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 17 7 7 8 12 13 4 4 9 4 4 12 7 7 10 9 9 14 7 7 15 1 1 5 2 2 6 10 10 15 11 11 14 10 10 10 26 26 27 3 3 5 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 8 21 21 17 17 9 11 11 12 13 13 10 22 22 14 16 16 15 23 23 5 8 8 6 8 8 15 24 24 14 25 25 26 27 28 27 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.0156 104.4038 103.9462 119.313 115.1673 112.8912 116.3413 116.6497 122.0845 117.4025 120.3933 124.5905 119.2702 116.0858 119.6011 120.5699 119.8278 120.1503 119.3292 120.5203 119.059 120.7687 120.1675 118.5497 118.6543 122.7954 119.4859 118.178 122.3347 119.7424 120.2977 119.9599 121.0484 119.4145 119.537 111.0837 111.1461 112.839 107.1467 107.1691 107.1704 114.5486 119.6613 125.7901 111.7247 108.0101 111.8597 108.9828 107.026 109.1875 111.8986 111.8883 107.6913 107.4766 108.9041 108.9185 111.9598 111.9707 107.7674 107.3483 108.86 108.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 19 19 13 13 13 20 20 17 17 17 8 8 21 21 7 7 21 21 17 17 12 12 17 17 13 13 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 7 7 22 22 9 9 16 16 9 9 9 14 14 14 7 7 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 18 18 18 13 13 19 19 19 17 17 20 20 20 7 7 7 7 8 8 8 8 12 12 17 17 13 13 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 5 8 29 30 31 6 8 32 33 34 5 6 35 36 37 9 11 9 11 12 13 12 13 1 8 3 6 2 8 3 5 10 22 10 22 15 23 15 23 1 5 1 5 2 6 2 6 14 16 14 16 15 24 15 24 26 27 28 26 27 28 14 25 14 25 11 25 11 25 3.6667 -176.0513 -57.6687 -177.5192 62.2956 -0.3241 179.2588 60.2213 -60.4632 179.8733 -179.6346 0.2643 60.3333 -60.2874 -179.9834 -19.0899 164.8766 -158.2649 25.7016 -86.512 96.256 53.5265 -123.7055 179.911 -0.3833 -179.6216 0.4867 179.1554 -0.4096 -179.9841 -0.0975 -175.0878 4.5153 0.8295 -179.5674 175.2384 -3.961 -0.8656 179.935 2.3258 -177.3795 179.6375 -0.0678 -1.6217 177.9486 -179.0848 0.4856 -0.4192 179.7432 179.9748 0.1372 0.052 -179.9215 179.8876 -0.0859 -59.7359 59.4673 179.8888 120.4271 -120.3697 0.0519 0.4969 -179.6459 179.7012 -0.4415 -0.0942 -179.9513 179.8794 0.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 222 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= 13861 NPrTT= 67629 LenC2= 11881 LenP2D= 35817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00339 0.00367 0.00368 0.00583 0.00811 0.01000 0.01097 0.01141 0.01555 0.01559 0.01723 0.01803 0.01868 0.01976 0.02024 0.02051 0.02060 0.02083 0.02101 0.02131 0.02150 0.02162 0.02408 0.03439 0.04261 0.07178 0.07245 0.09912 0.09962 0.10029 0.10406 0.10409 0.10429 0.10790 0.15862 0.15988 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16012 0.16016 0.16034 0.16043 0.16166 0.20686 0.22004 0.22775 0.23439 0.23557 0.24035 0.24770 0.24986 0.24999 0.25000 0.25008 0.25024 0.25068 0.25272 0.25572 0.26020 0.26105 0.26678 0.30248 0.30451 0.31203 0.31426 0.33180 0.33648 0.33735 0.33762 0.33826 0.33861 0.33904 0.33940 0.33963 0.33983 0.34007 0.34046 0.34241 0.34823 0.35377 0.35388 0.35768 0.40092 0.40693 0.40976 0.41603 0.42311 0.43614 0.44439 0.44610 0.45228 0.46194 0.48738 0.49807 0.50347 0.52132 0.54596 RFO step: Lambda=-1.58845223D-07. 1 2 3 0.00200867 0.00000155 0.00000000 0.00000428 0.00000424 0.00000424 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.45103 3.55481 3.44211 3.55543 3.43873 3.55053 2.68401 2.66434 1.93488 2.55909 2.57448 2.57719 2.56341 2.67870 2.68700 2.70559 2.70148 2.67669 2.07038 2.67798 2.87193 2.65981 2.07281 2.67413 2.07095 2.07107 2.09074 2.09068 2.08526 2.07526 2.08055 2.07605 2.07560 2.07672 2.08126 2.07656 2.07693 2.08129 1.74383 1.74646 1.75620 2.21885 2.02385 2.02406 2.03212 2.04732 2.12927 2.06771 2.08598 2.10185 2.17237 2.00524 2.10954 2.08829 2.08525 2.07926 2.09227 2.11163 2.08832 2.09245 2.10238 2.07925 2.05194 2.15191 2.06776 2.08371 2.13145 2.09634 2.09043 2.09641 2.10678 2.08454 2.09182 1.93989 1.94325 1.94455 1.86923 1.88256 1.88111 1.99622 2.09058 2.19637 1.90866 1.83761 1.91643 1.94256 1.91636 1.94061 1.91795 1.91913 1.83213 1.91912 1.93735 1.93654 1.91849 1.91741 1.83949 1.92017 1.93363 1.93323 0.07781 -3.05032 -1.02708 -3.11593 1.07669 -0.09373 3.02325 1.07040 -1.04439 -3.12841 3.12939 -0.01778 1.07429 -1.04104 -3.12444 0.20683 -2.95770 -2.73184 0.38682 -2.21587 1.02323 0.72278 -2.32130 3.13137 -0.02450 -3.10778 0.03978 3.06483 -0.05144 -3.13772 -0.00239 3.13170 0.00580 0.01328 -3.11262 -3.11858 0.03266 0.00066 -3.13129 0.05128 -3.07624 3.10427 -0.02325 -0.00447 3.11158 -3.05339 0.06266 -0.01440 3.13497 3.11153 -0.02229 0.00167 -3.13673 3.13540 -0.00301 -1.06031 1.02211 3.12272 2.08921 -2.11156 -0.01095 -0.01334 3.13784 3.11855 -0.01345 0.01222 -3.13901 -3.13257 -0.00061 -0.00001 0.00004 -0.00008 0.00004 -0.00008 0.00004 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00006 -0.00003 -0.00001 -0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00015 0.00008 0.00014 0.00011 0.00015 0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 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-0.00010 -0.00013 0.00008 3.45120 3.55516 3.44199 3.55577 3.43855 3.55086 2.68415 2.66422 1.93490 2.55900 2.57452 2.57705 2.56348 2.67859 2.68699 2.70549 2.70172 2.67672 2.07037 2.67792 2.87188 2.65978 2.07280 2.67418 2.07093 2.07106 2.09075 2.09067 2.08527 2.07524 2.08053 2.07604 2.07559 2.07671 2.08122 2.07652 2.07689 2.08127 1.74383 1.74618 1.75632 2.21889 2.02383 2.02399 2.03224 2.04745 2.12918 2.06767 2.08611 2.10182 2.17255 2.00510 2.10947 2.08835 2.08526 2.07926 2.09224 2.11166 2.08825 2.09246 2.10244 2.07930 2.05180 2.15199 2.06769 2.08379 2.13145 2.09636 2.09041 2.09641 2.10677 2.08455 2.09182 1.93988 1.94327 1.94462 1.86921 1.88251 1.88110 1.99634 2.09069 2.19614 1.90849 1.83756 1.91626 1.94271 1.91649 1.94072 1.91785 1.91900 1.83195 1.91926 1.93746 1.93667 1.91829 1.91721 1.83950 1.92027 1.93377 1.93338 0.07772 -3.04953 -1.02690 -3.11580 1.07682 -0.09464 3.02271 1.07046 -1.04435 -3.12837 3.12934 -0.01839 1.07432 -1.04087 -3.12435 0.20750 -2.95696 -2.73086 0.38785 -2.21765 1.02128 0.72070 -2.32356 3.13184 -0.02497 -3.10781 0.04035 3.06493 -0.05173 -3.13729 -0.00259 3.13164 0.00576 0.01316 -3.11272 -3.11859 0.03275 0.00071 -3.13114 0.05021 -3.07639 3.10338 -0.02322 -0.00433 3.11210 -3.05341 0.06302 -0.01442 3.13495 3.11148 -0.02233 0.00191 -3.13667 3.13563 -0.00295 -1.06157 1.02084 3.12148 2.08796 -2.11283 -0.01218 -0.01318 3.13779 3.11861 -0.01360 0.01191 -3.13911 -3.13270 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000020 0.007699 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.890040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 15 16 16 16 18 18 18 19 19 19 20 20 20 12 18 13 19 17 20 7 8 21 12 17 13 17 9 11 12 13 10 22 14 16 15 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.8262 1.8811 1.8215 1.8815 1.8197 1.8789 1.4203 1.4099 1.0239 1.3542 1.3624 1.3638 1.3565 1.4175 1.4219 1.4317 1.4296 1.4164 1.0956 1.4171 1.5198 1.4075 1.0969 1.4151 1.0959 1.096 1.1064 1.1063 1.1035 1.0982 1.101 1.0986 1.0984 1.099 1.1014 1.0989 1.0991 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 12 13 17 7 7 8 12 13 4 4 9 4 4 12 7 7 10 9 9 14 7 7 15 1 1 5 2 2 6 10 10 15 11 11 14 10 10 10 26 26 27 3 3 5 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 8 21 21 17 17 9 11 11 12 13 13 10 22 22 14 16 16 15 23 23 5 8 8 6 8 8 15 24 24 14 25 25 26 27 28 27 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.9138 100.0647 100.6228 127.1305 115.9581 115.9702 116.4317 117.3026 121.9984 118.471 119.5177 120.4273 124.4676 114.8916 120.8679 119.6503 119.4758 119.1327 119.8784 120.9874 119.652 119.8883 120.4573 119.1323 117.5674 123.2955 118.4738 119.3876 122.1229 120.1112 119.7729 120.1156 120.7096 119.4355 119.8525 111.1477 111.3402 111.4148 107.0988 107.8627 107.7796 114.375 119.7815 125.8427 109.3584 105.2876 109.8034 111.3005 109.7992 111.1888 109.8902 109.9581 104.9735 109.9576 111.002 110.9554 109.9212 109.8596 105.3953 110.0174 110.789 110.7657 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 19 19 13 13 13 20 20 17 17 17 8 8 21 21 7 7 21 21 17 17 12 12 17 17 13 13 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 7 7 22 22 9 9 16 16 9 9 9 14 14 14 7 7 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 12 12 18 18 18 13 13 19 19 19 17 17 20 20 20 7 7 7 7 8 8 8 8 12 12 17 17 13 13 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 5 8 29 30 31 6 8 32 33 34 5 6 35 36 37 9 11 9 11 12 13 12 13 1 8 3 6 2 8 3 5 10 22 10 22 15 23 15 23 1 5 1 5 2 6 2 6 14 16 14 16 15 24 15 24 26 27 28 26 27 28 14 25 14 25 11 25 11 4.4581 -174.7706 -58.8476 -178.5296 61.6899 -5.3706 173.2193 61.3294 -59.839 -179.2447 179.3006 -1.0189 61.5525 -59.647 -179.0175 11.8507 -169.4636 -156.5227 22.163 -126.9601 58.627 41.4121 -133.0008 179.414 -1.404 -178.0628 2.2792 175.6019 -2.9474 -179.7781 -0.1371 179.433 0.3323 0.7607 -178.34 -178.6814 1.8711 0.0377 -179.4098 2.9382 -176.2557 177.8617 -1.3322 -0.2563 178.2801 -174.9462 3.5902 -0.8249 179.6207 178.2774 -1.277 0.0959 -179.7216 179.6452 -0.1723 -60.751 58.5625 178.9186 119.703 -120.9835 -0.6274 -0.7644 179.7849 178.6799 -0.7708 0.6999 -179.8518 -179.4833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.3648999999998 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.436096 0.000000 5.293305 5.384985 0.000000 3.085652 2.955047 5.913590 0.000000 2.675670 4.519611 2.632628 3.762819 0.000000 4.515511 2.687150 2.703724 3.720112 2.431651 0.000000 3.608498 3.613743 6.758330 1.428191 4.602171 4.604909 0.000000 2.723874 2.717024 4.482730 1.431876 2.434169 2.432805 2.468273 0.000000 4.112071 3.769651 6.542547 2.479174 4.658462 4.522811 1.405197 2.904474 0.000000 5.187983 4.907312 7.750351 3.747908 5.934027 5.821064 2.426029 4.303212 1.401797 0.000000 4.370082 4.682973 8.114401 2.428023 5.845824 5.955938 1.413349 3.726212 2.445759 2.812742 0.000000 1.746253 4.009377 3.896066 2.520138 1.357762 2.769261 3.367458 1.414581 3.664632 4.975242 4.536803 0.000000 4.017100 1.743390 3.947779 2.458441 2.776384 1.359481 3.375017 1.417408 3.499675 4.848291 4.678258 2.402787 0.000000 5.743371 5.729914 8.950030 4.225951 6.937898 6.930289 2.800876 5.122979 2.431308 1.403514 2.429730 5.826210 5.822277 0.000000 5.384547 5.624170 9.096875 3.703547 6.888756 6.974573 2.418956 4.880624 2.801039 2.422845 1.393196 5.633726 5.740224 1.397787 0.000000 6.119369 5.624200 7.957694 4.978904 6.489885 6.277546 3.791810 5.231636 2.500947 1.495373 4.308101 5.774295 5.545528 2.517476 3.797110 0.000000 3.929105 3.937924 1.753490 4.160662 1.365940 1.365719 5.042417 2.730284 4.957496 6.248091 6.386034 2.314123 2.319254 7.367934 7.414212 6.668132 0.000000 1.800161 6.817697 5.110425 4.811630 2.914631 5.275718 5.355027 4.150665 5.658007 6.662816 6.134236 2.814044 5.200400 7.303967 7.060758 7.371523 4.269658 0.000000 6.815474 1.802331 5.236200 4.693247 5.275641 2.915619 5.340050 4.141962 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7.270665 6.022475 3.998525 7.946908 1.098358 3.689098 6.136372 4.447809 7.192252 7.718008 8.227949 5.218792 6.331577 6.933254 7.751172 8.990860 7.868073 0.000000 6.907367 2.481746 4.777949 5.160451 5.059245 2.794455 5.694981 4.352648 5.716266 6.691821 6.676106 5.179170 3.008646 7.536482 7.527807 7.168064 3.983839 7.763576 1.098951 3.871303 5.814860 5.278489 6.976001 8.398186 8.385612 6.499005 7.564035 8.078510 7.771571 8.800814 7.472478 1.799464 0.000000 7.840087 2.413219 6.237888 5.555980 6.309926 3.971826 5.642074 5.074262 5.428033 6.063028 6.461629 6.187342 3.786348 6.826812 7.006731 6.373729 5.307129 8.958879 1.101355 5.210450 6.330129 5.136783 6.916299 7.524903 7.813608 5.574249 6.956706 7.130666 8.948123 9.955370 8.825955 1.812864 1.812845 0.000000 6.963103 4.794570 2.478823 6.492819 4.333744 2.818108 7.337351 5.198406 7.235608 8.390784 8.587335 5.224417 4.066567 9.494291 9.576770 8.661874 3.034340 7.074105 3.694696 1.098868 7.077452 6.441968 8.901341 10.416823 10.551647 8.034796 8.681538 9.699613 6.786493 8.169989 6.650252 3.343593 3.079230 4.589346 0.000000 6.920250 4.827456 2.478120 6.459521 4.311861 2.802463 7.080355 5.152688 6.655647 7.689269 8.434971 5.184124 4.047370 8.944433 9.267729 7.688933 3.015775 7.084882 3.877884 1.099065 7.204644 5.703623 8.945253 9.792658 10.313930 7.029681 7.563098 8.718648 6.578226 8.169571 6.918225 3.078954 3.764401 4.778463 1.800633 0.000000 7.724686 6.282086 2.416988 7.725603 4.974231 4.010304 8.542201 6.350560 8.274353 9.391000 9.880705 6.101997 5.362982 10.614575 10.828037 9.461288 3.795721 7.497904 5.220343 1.101369 8.329742 7.342450 10.270791 11.505060 11.854566 8.831837 9.298897 10.504888 6.980184 8.562817 7.128227 4.597121 4.783272 6.088238 1.810976 1.810885 0.000000 0.3439712 0.1742332 0.1323711 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= 247 247 247 247 247 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 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= 13861 NPrTT= 67629 LenC2= 11796 LenP2D= 35472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.80D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1900.51678400479 -1900.57916395577 -0.062379950980 -1900.85523213961 -0.276068183846 -1900.85498562533 0.000246514279 -1900.91474197068 -0.059756345344 -1900.91861641792 -0.003874447239 -1900.91889624822 -0.000279830301 -1900.91895345776 -0.000057209544 -1900.91895990735 -0.000006449586 -1900.91909238563 -0.000132478282 -1900.91909239495 -0.000000009320 -1900.91909256236 -0.000000167407 -1900.91909350003 -0.000000937669 -1900.91909352917 -0.000000029142 -1900.91909353065 -0.000000001482 -1900.91909353085 -0.000000000196 -1900.91909353090 -0.000000000058 -1900.91909353091 -0.000000000008 -1900.91909353 18 1.895216596014e+03 -8.355315005702e+03 2.622458365697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37290010e-01 2.95386118e-01 8.04808554e-02 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 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040035702 -0.005298915 -0.018964705 0.035852425 0.015790056 -0.019309839 -0.015557725 -0.032472746 0.008218194 -0.004913834 -0.014755266 0.007630831 -0.007930556 0.002727204 0.004138804 -0.008305481 -0.003457005 0.005317466 -0.005650628 0.003501438 -0.014317415 0.000988823 0.011033002 -0.004474786 -0.001324783 -0.000152067 -0.004157625 0.003375016 -0.000375693 0.004875449 -0.002062694 0.000623567 0.001638994 -0.015145929 0.010643489 0.007159293 -0.012527562 -0.019369071 0.006287914 0.002653688 0.000922609 0.003050592 0.009747588 -0.002164461 -0.007899952 -0.000306247 0.001544415 0.011020920 0.022716261 0.008177565 -0.011941267 -0.023879123 -0.017600062 0.011130795 -0.024439168 0.010623460 0.012551615 -0.005566391 0.029254201 0.002729876 0.003248387 0.002547003 -0.001873261 -0.005219554 0.000450766 0.002804465 -0.001694734 -0.000672793 -0.007634852 0.005705496 0.000855999 0.004153497 0.003488015 -0.000441412 -0.002456246 -0.002700570 0.003513845 0.001945777 -0.002592536 -0.002974856 0.002849238 0.004500969 0.000101688 -0.000013036 0.001255209 0.001341714 0.000663563 0.004199228 0.000137255 -0.001939635 -0.000691688 0.000968299 -0.001850208 0.000674409 -0.000876536 0.002385750 -0.001567778 -0.001045104 -0.001945075 0.003765447 0.001150617 -0.001940923 -0.000128525 -0.000510457 -0.002417432 0.001965049 -0.000410538 0.001506928 -0.001966205 -0.003331209 0.001076298 0.040035702 0.010098009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1900.93803947771 -1900.93805329927 -0.000013821566 -1900.93805282703 0.000000472246 -1900.93805350019 -0.000000673165 -1900.93805352302 -0.000000022830 -1900.93805352899 -0.000000005964 -1900.93805352957 -0.000000000583 -1900.93805352959 -0.000000000017 -1900.93805352952 0.000000000061 -1900.93805353 9 1.894232771696e+03 -8.295263891465e+03 2.593004495636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -88.104069 -88.101820 -88.096779 -14.030321 -14.014349 -14.013028 -9.997703 -9.984559 -9.984231 -9.967632 -9.946952 -9.923955 -9.923218 -9.921565 -9.908974 -9.899525 -9.896863 -9.892627 -9.889522 -9.885803 -7.705174 -7.702758 -7.697897 -5.728387 -5.726051 -5.722879 -5.721252 -5.720365 -5.715686 -5.714978 -5.712519 -5.707398 -0.927716 -0.872633 -0.837654 -0.773094 -0.754881 -0.727426 -0.720611 -0.703170 -0.684668 -0.659955 -0.634637 -0.622247 -0.609532 -0.599391 -0.558183 -0.543558 -0.539030 -0.534941 -0.496183 -0.479787 -0.458831 -0.434069 -0.427358 -0.407498 -0.402782 -0.398929 -0.393617 -0.385521 -0.383060 -0.379257 -0.373439 -0.370320 -0.366792 -0.358882 -0.358004 -0.344630 -0.337154 -0.331483 -0.311140 -0.307140 -0.306668 -0.302536 -0.297590 -0.293158 -0.288601 -0.263843 -0.260862 -0.218089 -0.214577 -0.212114 -0.207001 -0.201538 -0.169431 -0.069016 -0.061629 -0.030614 -0.018126 -0.007963 -0.003185 0.003147 0.012306 0.040899 0.044891 0.061215 0.085297 0.095983 0.101359 0.105933 0.106770 0.113482 0.124659 0.138020 0.144195 0.148638 0.157351 0.161743 0.163667 0.166175 0.166350 0.171362 0.175314 0.175859 0.176960 0.187605 0.201233 0.215870 0.218930 0.223626 0.232358 0.234155 0.244843 0.246158 0.249318 0.256802 0.259370 0.261164 0.268308 0.272052 0.278791 0.285580 0.293448 0.294937 0.300393 0.310576 0.320333 0.332422 0.342726 0.347350 0.348944 0.357396 0.361673 0.369376 0.379375 0.380341 0.384390 0.384835 0.397404 0.409512 0.413771 0.419945 0.424094 0.430856 0.437277 0.438713 0.448823 0.465871 0.480946 0.486078 0.491529 0.500380 0.509072 0.521627 0.537533 0.544157 0.563611 0.567352 0.576691 0.581165 0.595862 0.614198 0.619270 0.628815 0.633154 0.646647 0.649286 0.681759 0.688537 0.693869 0.704839 0.722754 0.726773 0.743131 0.763285 0.768771 0.801597 0.806892 0.840119 0.855010 0.865558 0.874813 0.893023 0.900494 0.922502 0.933983 0.939658 0.953803 0.986540 0.995688 1.001190 1.012416 1.020629 1.040912 1.066299 1.071353 1.073863 1.078825 1.081520 1.091605 1.107498 1.128089 1.135051 1.147292 1.166716 1.180863 1.186058 1.204210 1.221652 1.252174 1.287859 1.345979 1.417733 1.465940 1.481045 1.548168 5.112670 5.121157 5.122900 5.133018 5.143282 5.161551 5.198919 5.217285 5.263759 7.383603 7.488087 7.497830 22.315709 22.370512 22.461643 22.536979 22.544680 22.555991 22.563213 22.565516 22.594534 22.637440 22.670034 22.697935 22.712214 22.792524 31.519133 31.546916 31.553592 191.627585 191.753206 191.763562 121.096065 121.095994 121.096051 22.045685 22.044856 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0.11474 -0.24425 0.61776 0.19065 -0.26332 0.24050 1.42311 0.56439 -0.81690 -0.14714 0.07704 -0.16571 0.00786 0.77950 -1.01899 -0.05978 -1.48494 0.05183 -0.06023 -0.06126 -0.00846 0.47962 -0.26387 0.05089 -0.00021 0.00724 0.01532 0.01021 0.00316 0.00619 0.01215 0.02496 -0.01101 0.01586 -0.10349 -0.11311 -0.00266 -0.00466 0.01174 -0.08728 -0.01968 -0.08792 0.02713 0.01662 -0.00566 0.00413 0.00335 0.02354 0.01023 -0.00031 0.00269 0.04779 0.00188 0.00255 -0.02193 -0.02153 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74106 1.22733 0.97815 1.00732 1.08230 0.84915 1.79738 1.78949 1.80821 0.21107 0.21218 0.20973 0.68572 0.58647 0.81963 0.58301 0.32600 0.88273 0.74108 1.22728 0.97869 1.00660 1.09070 0.84350 1.79742 1.78837 1.80862 0.21086 0.21236 0.20943 0.68871 0.57196 0.82766 0.56546 0.28894 0.87572 0.74107 1.22730 0.97832 1.00718 1.09120 0.83037 1.79373 1.79446 1.80662 0.21156 0.21126 0.20982 0.63946 0.65255 0.80150 0.46154 0.46283 0.81484 1.15902 0.83124 0.80630 0.76815 0.94426 1.16095 1.03340 0.12366 0.40796 0.27364 1.15965 0.83040 0.87627 0.73671 0.97042 1.08966 0.89912 -0.00479 0.14903 0.21821 1.15963 0.83040 0.87350 0.73466 0.95782 1.08197 0.92317 -0.02250 0.11299 0.27611 1.17442 0.81406 0.76736 0.30799 0.83483 0.80544 0.92353 -0.08513 0.15793 -0.17572 1.17425 0.81410 0.75141 0.27221 0.84219 0.90392 0.85948 0.02698 -0.28201 0.15917 1.17431 0.81400 0.74631 0.54562 0.92264 0.82289 0.89307 0.17197 0.24061 0.14627 1.17444 0.81402 0.75952 0.38695 0.90609 0.76746 0.89319 -0.21934 0.15855 -0.12537 1.17432 0.81413 0.74475 0.55655 0.90126 0.81840 0.91420 0.09537 0.25904 0.18595 1.17442 0.81388 0.74863 0.68261 0.87690 0.87896 0.79886 0.11380 0.09072 0.23808 1.17442 0.81391 0.75042 0.64056 0.85811 0.88238 0.81384 0.12039 0.07265 0.23725 1.17437 0.81410 0.74856 0.55223 0.91257 0.80342 0.90232 0.17686 0.25781 0.12348 1.17442 0.81414 0.75699 0.50942 0.91657 0.77071 0.91493 0.08312 0.21160 0.03583 1.17420 0.81431 0.72317 0.73582 0.93306 0.92107 0.87638 0.25455 0.22639 0.16110 1.17439 0.81421 0.76742 0.56179 0.87211 0.86646 0.81606 0.08100 0.30327 0.21667 1.17429 0.81431 0.72963 0.81080 0.85346 0.86559 0.96974 0.15061 0.19403 0.25344 1.17429 0.81431 0.72826 0.81004 0.86154 0.87690 0.95189 0.15882 0.19938 0.24542 1.17428 0.81433 0.72701 0.81212 0.94641 0.79892 0.94672 0.21882 0.13903 0.24755 0.49190 0.20132 0.51539 0.23065 0.51541 0.25595 0.51654 0.25330 0.51654 0.26257 0.50793 0.26080 0.50830 0.26158 0.51158 0.26655 0.50427 0.20569 0.50592 0.25134 0.50543 0.21355 0.50587 0.21818 0.50589 0.22161 0.50580 0.24884 0.50642 0.22119 0.50596 0.22173 0.50598 0.24991 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 S S S N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.203075 0.266628 0.264368 -0.508588 0.075327 0.072239 0.475288 0.478291 -0.477687 0.484496 -0.463957 -0.416856 -0.363926 -0.465731 -0.187731 -0.820044 -0.473374 -0.815901 -0.820855 -0.825189 0.306784 0.253965 0.228638 0.230167 0.220891 0.231268 0.230122 0.221875 0.290039 0.242734 0.281016 0.275948 0.272500 0.245361 0.272392 0.272310 0.244113 0.00000 -2.99058810e-01 5.00607272e-01 -7.20634374e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7601 1.2724 -0.0183 1.4823 -136.8261 -129.5494 -133.9761 -6.1147 -2.0094 8.3520 -3.3755 3.9011 -0.5256 -6.1147 -2.0094 8.3520 119.8026 41.0579 -33.6005 -5.4563 78.1337 1.7217 48.4384 22.8426 -19.7133 -7.1003 -6621.2431 -2832.3335 -1172.6386 -552.3762 32.3797 -402.4240 -268.6803 146.9833 -325.9065 -1726.8087 -1262.6511 -745.2359 -30.1960 94.0667 -159.8536 0 -1900.9380535 5.295E-9 3.815E-5 -2.5096288,2.9004055,-0.3907767,-4.5461025,-1.4939202,6.2094927 C01 [X(C14H17N3S3)] -0.2990588 0.5006073 -0.0072063 @ 0.000025318 0.000047856 -0.000022143 0.000040127 -0.000087475 0.000001827 0.000099428 -0.000007224 -0.000059868 -0.000023642 -0.000012517 -0.000011943 0.000028769 0.000026090 -0.000044425 0.000093143 0.000026949 -0.000035809 0.000086532 0.000025473 0.000054709 -0.000014128 -0.000100730 -0.000039263 -0.000054461 -0.000024522 -0.000031442 0.000033385 0.000019643 0.000007266 0.000002192 -0.000009732 -0.000016516 0.000043949 0.000010205 0.000051348 -0.000069590 0.000147416 -0.000006678 -0.000011662 -0.000003021 0.000031866 -0.000015092 0.000010502 -0.000027834 -0.000003662 -0.000016504 -0.000026883 -0.000151532 -0.000065117 0.000114096 -0.000045304 -0.000051657 0.000010707 -0.000051791 0.000023525 0.000017741 -0.000034217 0.000061672 0.000030195 -0.000001653 -0.000011785 0.000006750 -0.000003222 0.000004922 0.000000879 -0.000003215 -0.000002204 0.000001171 -0.000002186 -0.000003531 0.000001608 -0.000000747 -0.000003642 0.000002333 0.000005878 0.000011891 0.000002835 -0.000008367 0.000005739 0.000001089 0.000004807 -0.000003974 0.000010134 0.000004144 0.000009021 0.000000244 0.000002152 0.000005249 -0.000000830 0.000001703 0.000006538 -0.000002341 0.000001675 0.000000479 0.000002691 0.000001233 -0.000005824 -0.000006579 0.000011623 -0.000014638 -0.000003303 0.000006464 -0.000010431 -0.000000965 0.000003396 -0.000009483 -0.000010910 -0.000001446 0.000000838 -0.000001755 306.3648999999998 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247033 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.3648999999998 0 1 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5304.inp" -scrdir="/scratch/" chk=000247033-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 000247033 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000287 0.000055 0.161284 0.028461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.063504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.0884956195 258 584 258 85 85 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 0 306.3648999999998 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599543 0.000000 5.417494 5.490199 0.000000 3.018838 3.150087 5.972551 0.000000 2.752607 4.600634 2.685808 3.721955 0.000000 4.588332 2.747069 2.757440 3.753313 2.420824 0.000000 4.095518 3.322312 6.970136 1.420317 4.873961 4.581282 0.000000 2.793740 2.813724 4.565261 1.409911 2.452036 2.444777 2.534308 0.000000 4.781933 3.337891 6.903488 2.481999 5.121988 4.548570 1.417508 3.033033 0.000000 6.045853 4.298838 8.178055 3.774860 6.504549 5.818047 2.464936 4.445890 1.416445 0.000000 4.935556 4.291296 8.308610 2.442250 6.123801 5.887282 1.421898 3.779737 2.453001 2.844915 0.000000 1.826207 4.107749 3.951323 2.466244 1.354212 2.762170 3.666282 1.431738 4.119676 5.518148 4.844737 0.000000 4.096869 1.821489 4.014874 2.512541 2.781879 1.363788 3.278017 1.429562 3.410030 4.718610 4.543517 2.411740 0.000000 6.631754 5.076723 9.335110 4.253616 7.475684 6.883787 2.833750 5.244810 2.443150 1.417125 2.453141 6.350634 5.661015 0.000000 6.148407 5.071751 9.385446 3.731285 7.306077 6.907596 2.446045 4.971432 2.816653 2.454145 1.407512 6.063146 5.584227 1.415091 0.000000 7.040591 5.005997 8.492651 5.023551 7.164568 6.315755 3.852033 5.405118 2.541796 1.519761 4.364630 6.377237 5.444402 2.556476 3.853672 0.000000 4.005681 4.001614 1.819696 4.155032 1.362356 1.356501 5.174682 2.746859 5.227094 6.563256 6.496084 2.309192 2.323175 7.637917 7.602520 7.070394 0.000000 1.881124 6.936172 5.081055 4.780573 2.890458 5.255331 5.912595 4.199978 6.454891 7.733380 6.813920 2.838408 5.223266 8.430752 8.017082 8.567627 4.236209 0.000000 6.922646 1.881454 5.166469 4.893910 5.240546 2.879153 5.174037 4.206987 4.992565 5.836350 6.164554 5.209335 2.838223 6.723180 6.866078 6.202471 4.208306 7.943094 0.000000 6.841648 5.207561 1.878859 6.650701 4.120248 2.917741 7.457042 5.289806 7.221207 8.361625 8.787050 5.146996 4.265076 9.557981 9.740663 8.509772 2.846387 6.813079 4.268677 0.000000 2.733094 3.972895 6.441421 1.023894 4.017091 4.439657 2.082968 2.073771 3.344426 4.526345 2.600439 2.709375 3.291028 4.774212 3.988985 5.863647 4.661333 4.524979 5.679103 7.277288 0.000000 4.604943 3.147192 6.020824 2.723849 4.463268 3.813614 2.178587 2.730187 1.095600 2.175742 3.445111 3.675424 2.894677 3.435201 3.911997 2.737050 4.447230 6.080636 4.559884 6.319448 3.688105 0.000000 4.903647 4.755978 8.610776 2.662490 6.322646 6.263729 2.186171 4.059891 3.447357 3.941717 1.096886 5.011805 4.928309 3.448185 2.179316 5.461414 6.793549 6.758748 6.610956 9.179042 2.408489 4.351883 0.000000 7.669454 5.981522 10.314844 5.349441 8.522866 7.868837 3.929643 6.322692 3.437539 2.179816 3.443811 7.419555 6.678370 1.095900 2.181671 2.766199 8.652854 9.453739 7.525934 10.465064 5.850704 4.341993 4.350707 0.000000 6.920012 5.975087 10.397538 4.607607 8.259757 7.907451 3.437604 5.919535 3.912614 3.445887 2.167583 6.981698 6.564215 2.178897 1.095965 4.733309 8.599250 8.794145 7.752535 10.761554 4.694243 5.007918 2.502172 2.510493 0.000000 7.381274 4.545096 8.115226 5.241025 7.099700 5.914731 4.206249 5.417975 2.867558 2.178754 4.871418 6.455579 5.165309 3.285974 4.498204 1.106374 6.796012 8.840134 5.475593 7.907964 6.171185 2.809963 5.944973 3.529774 5.403891 0.000000 6.796606 5.499120 8.242989 5.226942 6.929264 6.339224 4.202721 5.465076 2.855941 2.181145 4.874245 6.223723 5.601240 3.295409 4.503098 1.106343 6.916309 8.184651 6.644923 8.395390 6.055058 2.772568 5.952634 3.544658 5.410867 1.779842 0.000000 7.983013 5.907417 9.591020 5.920490 8.248956 7.390239 4.643771 6.426567 3.463311 2.179896 4.882768 7.420096 6.487453 2.658917 4.070558 1.103474 8.169486 9.549138 7.080325 9.563831 6.696344 3.809279 5.960447 2.406292 4.758000 1.786247 1.785278 0.000000 2.472685 7.026993 4.592223 5.150071 2.718596 5.096403 6.183790 4.386806 6.492214 7.743191 7.225593 2.988744 5.250691 8.586888 8.349873 8.398607 3.969941 1.098183 7.898945 6.365569 5.096179 5.959819 7.323561 9.581160 9.204027 8.622966 7.908981 9.402478 0.000000 2.417214 7.854257 6.147144 5.431282 3.982192 6.323179 6.479674 5.066129 7.083289 8.284999 7.228868 3.789876 6.198706 8.871636 8.390123 9.157108 5.333278 1.100981 8.961763 7.902376 5.040029 6.808497 7.097781 9.860706 9.084192 9.534248 8.739461 10.083347 1.815649 0.000000 2.479083 6.947969 4.749949 5.068323 2.825542 5.134134 6.341132 4.369445 6.971915 8.316477 7.241830 3.022280 5.234414 9.009955 8.527109 9.194033 4.062852 1.098601 7.800517 6.488978 4.769793 6.585513 7.098119 10.067095 9.293070 9.374413 8.891537 10.204962 1.797289 1.814784 0.000000 7.049256 2.480401 4.745906 5.269593 5.143584 2.743102 5.504730 4.423774 5.080703 5.891882 6.630719 5.279831 3.021342 6.949118 7.270664 6.022474 3.998525 7.946908 1.098358 3.689098 6.136372 4.447809 7.192252 7.718007 8.227948 5.218791 6.331577 6.933254 7.751172 8.990859 7.868073 0.000000 6.907366 2.481745 4.777948 5.160451 5.059245 2.794455 5.694981 4.352647 5.716266 6.691821 6.676106 5.179170 3.008645 7.536482 7.527807 7.168063 3.983839 7.763576 1.098951 3.871302 5.814861 5.278489 6.976002 8.398185 8.385611 6.499004 7.564035 8.078510 7.771571 8.800814 7.472478 1.799463 0.000000 7.840088 2.413218 6.237888 5.555980 6.309926 3.971826 5.642074 5.074261 5.428033 6.063029 6.461629 6.187342 3.786347 6.826812 7.006731 6.373729 5.307129 8.958879 1.101355 5.210449 6.330130 5.136784 6.916300 7.524903 7.813608 5.574249 6.956706 7.130667 8.948124 9.955369 8.825955 1.812864 1.812845 0.000000 6.963104 4.794571 2.478823 6.492819 4.333745 2.818108 7.337352 5.198406 7.235609 8.390784 8.587335 5.224418 4.066567 9.494291 9.576770 8.661874 3.034340 7.074105 3.694697 1.098869 7.077453 6.441969 8.901342 10.416823 10.551647 8.034796 8.681539 9.699614 6.786494 8.169989 6.650253 3.343593 3.079230 4.589345 0.000000 6.920250 4.827457 2.478120 6.459521 4.311861 2.802462 7.080355 5.152688 6.655647 7.689269 8.434971 5.184124 4.047370 8.944433 9.267729 7.688934 3.015776 7.084882 3.877884 1.099065 7.204645 5.703624 8.945254 9.792658 10.313930 7.029682 7.563099 8.718648 6.578226 8.169571 6.918225 3.078955 3.764400 4.778463 1.800634 0.000000 7.724685 6.282086 2.416988 7.725602 4.974231 4.010304 8.542201 6.350559 8.274354 9.391000 9.880705 6.101997 5.362982 10.614575 10.828037 9.461288 3.795722 7.497905 5.220343 1.101370 8.329743 7.342450 10.270792 11.505060 11.854566 8.831838 9.298897 10.504888 6.980183 8.562816 7.128228 4.597121 4.783272 6.088237 1.810976 1.810884 0.000000 C14H17N3S3 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 0 306.3648999999998 AuxInfo=1/0/N:16,18,19,20,15,14,11,9,10,7,8,12,13,17,4,5,6,1,2,3/E:(2,3)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:37SSSNN2N2C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s1s5s8;s2s6s8;s10;s11s14;s10;s3s5s6;s1;s2;s3;s4;s9;s11;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3439712 0.1742332 0.1323711 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= 13861 NPrTT= 67629 LenC2= 11796 LenP2D= 35472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.80D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1900.54115091236 -1900.57556582698 -0.034414914624 -1900.87001245896 -0.294446631976 -1900.86230937743 0.007703081527 -1900.93243916499 -0.070129787562 -1900.93742548091 -0.004986315915 -1900.93786461948 -0.000439138570 -1900.93792528245 -0.000060662976 -1900.93793532879 -0.000010046336 -1900.93805858257 -0.000123253781 -1900.93805794224 0.000000640333 -1900.93805895588 -0.000001013642 -1900.93805932557 -0.000000369691 -1900.93805935915 -0.000000033584 -1900.93805936033 -0.000000001172 -1900.93805936048 -0.000000000155 -1900.93805936049 -0.000000000012 -1900.93805936 17 1.894232789811e+03 -8.295263774961e+03 2.593004430170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 7.86D+02 1.78D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.67D+02 2.11D+00. 111 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.06D+00 1.64D-01. 111 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 7.14D-04 2.46D-03. 85 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.78D-07 7.39D-05. 15 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.63D-11 6.85D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.41D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.49D-15 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.160 -2.799 264.769 21.107 -7.553 151.564 609.663 -0.048 502.613 69.062 -24.817 278.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3300S 2018-01-29T01:53:12.000+01:00 -88.10408 -88.10184 -88.09677 -14.03032 -14.01434 -14.01303 -9.99769 -9.98456 -9.98423 -9.96763 -9.94694 -9.92396 -9.92322 -9.92157 -9.90897 -9.89952 -9.89686 -9.89262 -9.88952 -9.88580 -7.70518 -7.70277 -7.69789 -5.72839 -5.72606 -5.72288 -5.72125 -5.72038 -5.71568 -5.71498 -5.71253 -5.70739 -0.92772 -0.87263 -0.83765 -0.77309 -0.75488 -0.72743 -0.72061 -0.70317 -0.68467 -0.65995 -0.63464 -0.62225 -0.60953 -0.59939 -0.55818 -0.54356 -0.53903 -0.53494 -0.49618 -0.47978 -0.45883 -0.43407 -0.42735 -0.40750 -0.40278 -0.39893 -0.39362 -0.38552 -0.38306 -0.37926 -0.37344 -0.37032 -0.36679 -0.35888 -0.35800 -0.34463 -0.33715 -0.33148 -0.31114 -0.30714 -0.30667 -0.30254 -0.29759 -0.29316 -0.28860 -0.26384 -0.26086 -0.21809 -0.21458 -0.21212 -0.20700 -0.20154 -0.16943 -0.06901 -0.06163 -0.03062 -0.01812 -0.00797 -0.00318 0.00315 0.01230 0.04090 0.04490 0.06122 0.08530 0.09598 0.10137 0.10594 0.10677 0.11348 0.12465 0.13803 0.14419 0.14864 0.15736 0.16174 0.16367 0.16618 0.16635 0.17136 0.17531 0.17586 0.17696 0.18760 0.20124 0.21587 0.21894 0.22364 0.23237 0.23415 0.24485 0.24619 0.24933 0.25680 0.25938 0.26116 0.26829 0.27206 0.27880 0.28558 0.29345 0.29494 0.30047 0.31060 0.32035 0.33243 0.34275 0.34736 0.34894 0.35738 0.36167 0.36938 0.37938 0.38033 0.38438 0.38485 0.39742 0.40952 0.41380 0.41995 0.42412 0.43085 0.43730 0.43873 0.44885 0.46588 0.48096 0.48610 0.49154 0.50038 0.50910 0.52163 0.53754 0.54416 0.56362 0.56737 0.57669 0.58117 0.59586 0.61420 0.61927 0.62881 0.63316 0.64666 0.64927 0.68179 0.68855 0.69388 0.70485 0.72273 0.72678 0.74313 0.76328 0.76875 0.80161 0.80687 0.84012 0.85503 0.86555 0.87482 0.89304 0.90050 0.92250 0.93400 0.93966 0.95381 0.98655 0.99574 1.00120 1.01244 1.02063 1.04092 1.06630 1.07136 1.07386 1.07883 1.08152 1.09160 1.10748 1.12807 1.13505 1.14729 1.16670 1.18087 1.18606 1.20422 1.22166 1.25217 1.28786 1.34598 1.41774 1.46595 1.48105 1.54815 5.11266 5.12115 5.12291 5.13303 5.14328 5.16153 5.19894 5.21728 5.26374 7.38360 7.48809 7.49782 22.31571 22.37052 22.46165 22.53698 22.54468 22.55599 22.56322 22.56552 22.59454 22.63744 22.67004 22.69794 22.71222 22.79253 31.51914 31.54692 31.55360 191.62758 191.75320 191.76355 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 S S S N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.203064 0.266703 0.264264 -0.508613 0.075333 0.072257 0.475372 0.478274 -0.477743 0.484624 -0.464062 -0.416928 -0.363936 -0.465740 -0.187740 -0.820076 -0.473301 -0.815900 -0.820858 -0.825182 0.306783 0.253966 0.228693 0.230140 0.220898 0.231280 0.230116 0.221871 0.290037 0.242740 0.281029 0.275953 0.272504 0.245362 0.272394 0.272303 0.244118 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 S S S N N N C C C C C C C C C C C C C C 0.203064 0.266703 0.264264 -0.201830 0.075333 0.072257 0.475372 0.478274 -0.223777 0.484624 -0.235370 -0.416928 -0.363936 -0.235600 0.033158 -0.136808 -0.473301 -0.002093 -0.027039 -0.036367 0.00000 1.85675894e-01 -5.17354717e-01 -1.95050350e-01 3.36160403e+02 -2.79940463e+00 2.64769409e+02 2.11069538e+01 -7.55270896e+00 1.51563570e+02 -9.2549 -7.8017 -3.4942 -0.0017 0.0015 0.0019 6.2536 23.2488 29.6286 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 -6.7936 23.1693 29.6176 34.5191 51.2847 59.6964 73.0568 90.4397 106.7075 114.8954 120.1856 124.8793 129.4527 155.5699 172.5532 195.6104 205.7388 210.8379 233.8254 243.2120 261.6375 288.1274 330.3219 364.9667 372.1166 428.2216 437.9685 463.0864 477.6656 517.1892 534.2578 557.9926 559.0903 607.5229 630.0844 657.0708 659.5286 667.6270 691.6344 714.4524 748.2594 756.2108 775.1512 786.4934 831.2717 868.3007 888.0425 935.1669 965.6964 972.7676 978.4153 980.3912 985.3272 987.7695 991.9388 993.3463 1012.3178 1047.3380 1092.7524 1109.5384 1177.5786 1180.1985 1207.0432 1228.8802 1266.5174 1279.9816 1304.7189 1335.2982 1343.4270 1346.5179 1354.6099 1389.7475 1395.4753 1417.0805 1432.7895 1433.8361 1437.2674 1443.5180 1444.7892 1449.7784 1457.0210 1468.0783 1469.4963 1484.5502 1499.1900 1515.7102 1602.1743 1620.7030 2975.8415 3021.2913 3023.3586 3027.1474 3054.1874 3084.9664 3117.3243 3130.6918 3137.5904 3144.5357 3146.8660 3150.7836 3152.7646 3154.4434 3155.3946 3161.4581 3500.1714 1.0440 5.5666 4.1472 4.7621 3.2259 3.5190 3.7544 3.3935 1.2621 3.5016 1.1297 1.4241 4.3236 2.5170 4.7580 6.7808 3.7879 3.2311 4.3002 6.2420 4.0778 4.8240 5.3350 8.3610 4.1713 2.4393 3.8682 2.1066 4.6279 4.9618 8.1696 11.0215 3.9028 8.0838 8.5747 7.3808 7.4608 7.3552 2.2041 5.3417 12.2244 6.2189 2.9313 2.5353 9.8076 1.3181 1.4809 2.4283 1.3410 1.1798 1.1788 1.1831 4.5080 1.3682 1.2675 1.2775 1.6515 1.5626 2.0362 3.3655 1.5008 1.3966 6.1095 7.0830 4.2647 4.5320 1.4396 1.2618 1.2438 1.1602 2.3245 2.7306 1.6471 4.9724 1.0545 1.0537 1.0535 2.7213 1.1002 1.0854 1.0837 1.8468 1.0491 1.3941 5.0730 2.4935 5.4759 6.0514 1.0371 1.0282 1.0281 1.0281 1.0976 1.0987 1.0864 1.0912 1.0913 1.1039 1.1040 1.1057 1.1045 1.0993 1.1055 1.1056 1.0751 0.0000 0.0018 0.0021 0.0033 0.0050 0.0074 0.0118 0.0164 0.0085 0.0272 0.0096 0.0131 0.0427 0.0359 0.0835 0.1529 0.0945 0.0846 0.1385 0.2175 0.1645 0.2360 0.3430 0.6562 0.3403 0.2635 0.4372 0.2662 0.6221 0.7820 1.3739 2.0218 0.7188 1.7579 2.0057 1.8775 1.9121 1.9316 0.6212 1.6065 4.0326 2.0953 1.0377 0.9240 3.9930 0.5855 0.6881 1.2512 0.7368 0.6578 0.6649 0.6700 2.5787 0.7865 0.7348 0.7427 0.9971 1.0099 1.4326 2.4411 1.2262 1.1462 5.2445 6.3021 4.0305 4.3747 1.4438 1.3256 1.3226 1.2394 2.5131 3.1072 1.8898 5.8831 1.2754 1.2764 1.2822 3.3410 1.3531 1.3441 1.3555 2.3451 1.3348 1.8102 6.7178 3.3751 8.2819 9.3651 5.4110 5.5296 5.5369 5.5505 6.0325 6.1606 6.2203 6.3014 6.3296 6.4313 6.4415 6.4671 6.4684 6.4449 6.4852 6.5107 7.7606 0.3583 0.3865 0.0350 0.9254 2.5249 3.3866 0.3227 2.1961 0.5483 1.1217 0.0285 0.3597 1.0558 0.3044 2.7448 2.3393 5.7393 0.2564 0.1982 1.9122 6.5178 10.1027 17.0700 3.3134 0.5804 63.8195 11.1809 59.4104 12.0694 1.1603 1.2391 1.2732 3.3973 8.3359 2.0705 0.0913 0.3408 0.2592 19.7023 13.1116 55.2385 9.1906 17.0720 131.8543 27.1377 1.6551 11.3055 14.5537 0.5182 4.1024 9.9905 5.1576 3.4688 2.2138 5.2731 2.3002 6.9188 11.2394 29.6810 15.9707 3.5344 20.7750 92.1818 74.4347 4.4691 36.2061 5.4596 76.8288 53.1256 7.5175 174.5831 118.0258 78.7007 423.9770 2.6194 15.4783 27.2626 163.7540 27.0965 6.1953 21.7424 65.8636 9.3807 92.0850 53.0357 136.5671 91.3949 131.6716 33.8692 18.4947 28.2704 21.5825 19.0348 23.7557 4.3857 22.8802 18.6390 15.5104 5.5508 14.1898 8.1827 28.6310 10.8308 7.6266 25.8335 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 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