Gaussian 09 GINC-KIMIK2063 CBGUSER 000264573 EM64L-G09RevD.01 26-Feb-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 392.6033999999998 0 1 AuxInfo=1/0/N:19,20,15,16,13,14,23,18,21,12,10,24,22,17,11,3,2,1,9,8,7,5,6,4/E:(1,2)(3,4)(5,6)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1/rA:38ClClClSO1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6377.inp" -scrdir="/scratch/" chk=000264573.chk nprocshared=4 mem=3GB #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 000264573 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 35 35 35 32 16 16 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 4 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 20 21 22 23 23 17 22 24 5 6 8 11 10 19 20 9 30 21 13 14 17 18 15 16 21 15 25 16 26 27 28 23 22 29 31 32 33 34 35 36 37 24 24 38 1.7173 1.7081 1.7093 1.4418 1.4385 1.7347 1.7431 1.4238 1.489 1.4889 1.3644 1.0293 1.3061 1.4167 1.4153 1.3957 1.4035 1.4063 1.4055 1.4722 1.3902 1.0876 1.391 1.0878 1.0901 1.0924 1.4035 1.3961 1.1024 1.1012 1.1025 1.1046 1.1012 1.1048 1.1024 1.0995 1.4046 1.3938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 6 6 8 10 10 19 4 4 9 8 7 7 13 4 4 17 15 15 16 10 10 15 10 10 16 12 12 13 12 12 14 1 1 11 11 11 22 7 7 7 31 31 32 7 7 7 34 34 35 9 9 12 2 2 18 17 17 24 3 3 22 4 4 4 4 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 11 8 11 11 19 20 20 9 30 30 21 13 14 14 17 18 18 16 21 21 15 25 25 16 26 26 13 27 27 14 28 28 11 23 23 22 29 29 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 18 24 24 24 38 38 22 23 23 120.142 102.2381 110.8741 110.3905 108.279 103.5888 116.6424 116.6707 111.5804 113.4989 122.9813 122.5401 120.6036 120.4935 120.7255 118.4726 124.7605 116.1505 119.0871 118.8566 119.16 121.9817 120.4902 120.3519 119.1515 120.5203 120.4826 118.991 120.8359 119.912 119.2511 120.8212 119.5373 119.6415 121.8905 116.6103 121.4991 120.0854 120.2289 119.6853 113.7283 109.4431 109.5741 108.5288 108.5576 106.7704 113.7632 109.5185 109.4733 108.5514 108.5435 106.7492 119.2595 125.4772 115.2625 119.9609 119.9663 120.0728 118.7617 120.6637 120.5746 119.8262 119.6816 120.4922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 11 11 5 5 6 6 8 8 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 4 30 8 8 7 7 14 14 7 7 13 13 4 4 18 18 4 4 17 17 16 16 21 21 15 15 21 21 15 15 16 16 10 10 25 25 10 10 26 26 1 1 11 11 11 11 29 29 2 2 18 18 17 17 38 38 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 9 9 21 21 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 9 30 9 30 9 30 17 18 17 18 17 18 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 21 21 12 37 15 25 15 25 16 26 16 26 1 23 1 23 22 29 22 29 13 27 13 27 14 28 14 28 9 37 9 37 12 27 12 27 12 28 12 28 24 38 24 38 2 24 2 24 3 23 3 23 3 22 3 22 172.6389 -18.4395 -58.3999 110.5218 57.3279 -133.7504 -24.9418 155.5672 -158.7257 21.7833 84.0586 -95.4324 26.435 -160.0407 161.8733 -24.6024 65.0291 -173.4181 -56.657 -72.5722 48.9805 165.7416 -64.7058 56.9553 173.6764 72.8826 -165.4563 -48.7352 174.2222 5.2451 178.85 -0.8081 173.1263 -5.9389 -0.5416 -179.6069 -173.2588 5.8385 0.3939 179.4912 0.1277 -179.9937 179.6048 -0.5166 179.9295 -0.2983 0.4081 -179.8198 -0.4906 179.8978 179.9743 0.3627 0.3415 -179.6034 179.8628 -0.0821 -155.1098 24.5823 25.3702 -154.9377 0.5995 -179.7863 179.676 -0.7099 -0.3022 179.6426 -179.4128 0.532 -179.7395 0.1751 0.3758 -179.7096 179.8609 -0.1695 0.0875 -179.9429 -0.023 179.9973 -179.9926 0.0277 179.8939 -0.1264 -0.0207 179.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87278 LenC2= 13764 LenP2D= 40777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00444 0.00516 0.00664 0.00791 0.00894 0.01140 0.01384 0.01718 0.01741 0.01804 0.01911 0.02017 0.02021 0.02047 0.02068 0.02082 0.02091 0.02094 0.02098 0.02107 0.02111 0.02131 0.02132 0.02140 0.02196 0.02793 0.02894 0.03882 0.05268 0.06998 0.07030 0.07184 0.07262 0.10452 0.11253 0.11622 0.12491 0.15891 0.15965 0.15968 0.15993 0.15999 0.16000 0.16001 0.16002 0.16011 0.16037 0.16066 0.16105 0.16245 0.17118 0.20634 0.21837 0.22004 0.22536 0.22998 0.23724 0.24063 0.24266 0.24813 0.24891 0.24987 0.25004 0.25010 0.25118 0.25288 0.26004 0.27330 0.28110 0.30003 0.30925 0.33067 0.33173 0.33414 0.33425 0.33461 0.33528 0.33553 0.33658 0.33815 0.33976 0.34296 0.34441 0.34558 0.34824 0.34867 0.35166 0.35295 0.35859 0.40445 0.41333 0.41682 0.41974 0.42785 0.43982 0.44163 0.45112 0.45441 0.45710 0.45778 0.46767 0.47024 0.48906 0.50011 0.64878 0.67583 0.97769 RFO step: Lambda=-4.20926672D-08. 1 2 0.00071985 0.00000025 0.00000059 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.40987 3.41230 3.41085 3.07991 3.09603 3.99137 3.60543 2.62727 2.78124 2.78230 2.58796 2.00752 2.53165 2.71437 2.72079 2.65609 2.65358 2.69831 2.70398 2.72993 2.64399 2.06540 2.63695 2.06591 2.07364 2.06848 2.66553 2.65873 2.07130 2.09372 2.07970 2.09353 2.09328 2.09305 2.07978 2.10008 2.66998 2.66364 2.06538 2.09752 1.90271 1.92976 1.96077 1.81829 1.71385 2.09850 2.10045 2.08423 1.89458 1.73788 2.00293 2.08137 2.11486 2.11305 2.05527 2.16516 1.99873 2.11929 2.05587 2.09614 2.13105 2.10571 2.10088 2.07660 2.11187 2.09704 2.07428 2.12170 2.08213 2.07933 2.11585 2.06248 2.10486 2.14431 2.05669 2.08217 2.08232 2.07551 2.12534 1.94827 1.90974 1.94704 1.88423 1.88817 1.88421 1.94831 1.94739 1.90901 1.88840 1.88407 1.88449 2.12805 2.10439 2.04955 2.07479 2.11847 2.08991 2.08795 2.09882 2.09641 2.11598 2.06252 2.10468 -2.84796 -0.74825 -0.47832 1.62139 1.42539 -2.75808 -0.80905 2.32964 -3.08560 0.05310 1.17946 -1.96503 -0.00254 -3.14008 -3.14093 0.00472 1.06328 -3.13533 -1.05156 -2.08149 0.00309 2.08686 -1.06453 1.05087 3.13473 2.08024 -2.08755 -0.00368 2.18291 0.25673 3.05719 -0.03038 3.14062 -0.00017 -0.00489 3.13750 -3.13963 0.00311 0.00588 -3.13456 -0.01830 3.12874 3.12638 -0.00977 -3.12862 0.00680 0.01016 -3.13761 0.01548 -3.13430 -3.10929 0.02412 -0.01445 3.12890 3.10997 -0.02987 -3.12183 -0.03264 0.03733 3.12651 -0.00595 -3.13937 3.13485 0.00143 0.00394 -3.13945 -3.13878 0.00102 -3.13232 0.00629 0.00410 -3.14048 3.14109 -0.00488 0.00585 -3.14012 -0.00384 3.13653 -3.14095 -0.00058 3.14138 0.00097 0.00277 -3.13764 0.00002 0.00000 -0.00002 0.00011 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00034 -0.00010 -0.00043 -0.00019 -0.00042 -0.00017 0.00058 0.00068 0.00046 0.00056 0.00034 0.00044 0.00010 -0.00032 0.00046 0.00005 0.00038 0.00039 0.00038 0.00001 0.00003 0.00001 -0.00023 -0.00025 -0.00026 0.00013 0.00012 0.00010 -0.00013 -0.00047 -0.00010 -0.00015 -0.00033 -0.00030 0.00007 0.00010 0.00035 0.00038 -0.00005 -0.00002 -0.00025 0.00011 -0.00036 0.00000 -0.00005 -0.00018 0.00005 -0.00008 0.00005 0.00003 0.00011 0.00008 -0.00004 0.00001 -0.00009 -0.00004 -0.00029 -0.00025 -0.00024 -0.00019 -0.00007 -0.00005 -0.00010 -0.00008 0.00004 -0.00001 0.00001 -0.00004 0.00029 0.00028 -0.00005 -0.00006 0.00010 -0.00005 0.00024 0.00009 -0.00010 -0.00015 0.00005 0.00000 0.00000 0.00005 0.00001 0.00006 3.40995 3.41233 3.41084 3.08003 3.09599 3.99084 3.60546 2.62727 2.78126 2.78228 2.58802 2.00753 2.53168 2.71439 2.72078 2.65605 2.65361 2.69832 2.70398 2.72991 2.64398 2.06540 2.63695 2.06592 2.07363 2.06848 2.66553 2.65873 2.07128 2.09372 2.07970 2.09354 2.09327 2.09306 2.07977 2.10011 2.66995 2.66366 2.06537 2.09755 1.90245 1.92990 1.96089 1.81827 1.71386 2.09853 2.10039 2.08427 1.89470 1.73804 2.00303 2.08128 2.11492 2.11298 2.05527 2.16524 1.99867 2.11927 2.05587 2.09612 2.13107 2.10570 2.10089 2.07660 2.11187 2.09701 2.07431 2.12170 2.08212 2.07934 2.11585 2.06247 2.10487 2.14431 2.05664 2.08223 2.08229 2.07554 2.12534 1.94829 1.90973 1.94703 1.88424 1.88817 1.88421 1.94830 1.94738 1.90901 1.88840 1.88410 1.88449 2.12811 2.10433 2.04955 2.07477 2.11846 2.08995 2.08791 2.09883 2.09644 2.11600 2.06251 2.10468 -2.84831 -0.74835 -0.47875 1.62121 1.42497 -2.75826 -0.80847 2.33033 -3.08514 0.05366 1.17980 -1.96459 -0.00245 -3.14040 -3.14047 0.00477 1.06366 -3.13494 -1.05118 -2.08148 0.00311 2.08687 -1.06476 1.05062 3.13447 2.08037 -2.08743 -0.00358 2.18278 0.25626 3.05708 -0.03053 3.14029 -0.00047 -0.00483 3.13760 -3.13928 0.00349 0.00584 -3.13458 -0.01855 3.12884 3.12602 -0.00977 -3.12867 0.00662 0.01021 -3.13769 0.01553 -3.13426 -3.10919 0.02420 -0.01448 3.12891 3.10988 -0.02991 -3.12212 -0.03289 0.03709 3.12632 -0.00602 -3.13942 3.13475 0.00135 0.00398 -3.13946 -3.13878 0.00098 -3.13203 0.00656 0.00405 -3.14054 3.14118 -0.00493 0.00608 -3.14003 -0.00394 3.13638 -3.14090 -0.00058 3.14137 0.00102 0.00278 -3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000012 0.003138 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.069649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 4 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 20 21 22 23 23 17 22 24 5 6 8 11 10 19 20 9 30 21 13 14 17 18 15 16 21 15 25 16 26 27 28 23 22 29 31 32 33 34 35 36 37 24 24 38 1.8044 1.8057 1.8049 1.6298 1.6384 2.1121 1.9079 1.3903 1.4718 1.4723 1.3695 1.0623 1.3397 1.4364 1.4398 1.4055 1.4042 1.4279 1.4309 1.4446 1.3991 1.093 1.3954 1.0932 1.0973 1.0946 1.4105 1.4069 1.0961 1.1079 1.1005 1.1078 1.1077 1.1076 1.1006 1.1113 1.4129 1.4095 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 5 6 6 8 10 10 19 4 4 9 8 7 7 13 4 4 17 15 15 16 10 10 15 10 10 16 12 12 13 12 12 14 1 1 11 11 11 22 7 7 7 31 31 32 7 7 7 34 34 35 9 9 12 2 2 18 17 17 24 3 3 22 4 4 4 4 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 11 8 11 11 19 20 20 9 30 30 21 13 14 14 17 18 18 16 21 21 15 25 25 16 26 26 13 27 27 14 28 28 11 23 23 22 29 29 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 18 24 24 24 38 38 22 23 23 120.1789 109.0173 110.5672 112.344 104.1801 98.1966 120.2354 120.3467 119.4176 108.5516 99.573 114.7592 119.2538 121.1724 121.0691 117.7581 124.0543 114.5189 121.4265 117.7927 120.0999 122.1001 120.6482 120.3714 118.9804 121.001 120.1517 118.8472 121.5644 119.297 119.137 121.2292 118.1712 120.5995 122.8602 117.8395 119.2997 119.3081 118.9181 121.7729 111.6279 109.4199 111.5574 107.9586 108.1843 107.9571 111.6302 111.5771 109.3784 108.1973 107.9491 107.9734 121.928 120.5728 117.4304 118.877 121.3794 119.7431 119.6306 120.2535 120.1157 121.2365 118.1739 120.5896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 6 6 11 11 5 5 6 6 8 8 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 4 30 8 8 7 7 14 14 7 7 13 13 4 4 18 18 4 4 17 17 16 16 21 21 15 15 21 21 15 15 16 16 10 10 25 25 10 10 26 26 1 1 11 11 11 11 29 29 2 2 18 18 17 17 38 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 9 9 21 21 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 9 30 9 30 9 30 17 18 17 18 17 18 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 21 21 12 37 15 25 15 25 16 26 16 26 1 23 1 23 22 29 22 29 13 27 13 27 14 28 14 28 9 37 9 37 12 27 12 27 12 28 12 28 24 38 24 38 2 24 2 24 3 23 3 23 3 22 3 -163.1763 -42.8716 -27.4056 92.8991 81.6688 -158.0265 -46.3553 133.4787 -176.7919 3.0421 67.5782 -112.5878 -0.1458 -179.9135 -179.9621 0.2702 60.9215 -179.6411 -60.2499 -119.2604 0.1769 119.5682 -60.9933 60.2101 179.6068 119.1888 -119.6077 -0.211 125.0718 14.7095 175.1638 -1.7406 179.9444 -0.0095 -0.2804 179.7656 -179.8874 0.1781 0.3372 -179.5973 -1.0486 179.2634 179.1283 -0.5596 -179.2569 0.3896 0.5819 -179.7716 0.8869 -179.5819 -178.1495 1.3817 -0.8277 179.2727 178.1882 -1.7114 -178.8675 -1.8702 2.1388 179.136 -0.3407 -179.8726 179.6138 0.0819 0.2258 -179.877 -179.8389 0.0583 -179.4687 0.3602 0.2349 -179.9363 179.9711 -0.2794 0.335 -179.9155 -0.2201 179.7097 -179.9632 -0.0334 179.9876 0.0557 0.1585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.6033999999998 AuxInfo=1/0/N:19,20,15,16,13,14,23,18,21,12,10,24,22,17,11,3,2,1,9,8,7,5,6,4/E:(1,2)(3,4)(5,6)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1/rA:38ClClClSO1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206067 0.000000 5.336572 3.108002 0.000000 3.296912 5.351759 6.252870 0.000000 2.863705 6.514323 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22401 0.97486 1.00898 1.09729 0.91929 1.79746 1.79783 1.79325 0.22755 0.22685 0.22764 0.85844 0.87052 0.80815 0.83593 0.78414 0.72448 0.74382 1.22403 0.97461 1.00940 1.09342 0.91741 1.79815 1.79616 1.79448 0.22752 0.22713 0.22756 0.86717 0.84805 0.82355 0.84777 0.76549 0.75048 0.74383 1.22402 0.97462 1.00948 1.09405 0.91708 1.80265 1.78298 1.80308 0.22711 0.22821 0.22681 0.92474 0.68016 0.93344 0.93582 0.50149 0.91763 0.74090 1.22758 0.97496 1.00618 1.15570 0.36110 1.79903 1.80022 1.80001 0.20830 0.20805 0.20761 0.73665 0.75572 0.74975 0.35656 0.44393 0.28822 1.13253 0.85902 0.95825 1.02379 1.06672 1.15921 1.19043 0.33557 0.40372 0.41773 1.13253 0.85902 0.96075 1.01463 1.20018 1.24545 0.96742 0.42794 0.44413 0.25241 1.15931 0.83095 0.82415 0.76546 0.99554 1.06371 0.97129 0.15738 0.27071 0.13168 1.15921 0.83114 0.81129 0.83115 0.91722 1.05183 1.11716 0.15039 0.37937 0.41399 1.15977 0.83028 0.89062 0.73179 0.87323 1.02857 1.00230 -0.09639 0.23657 0.26842 1.17442 0.81406 0.76940 0.31214 0.83313 0.82403 0.91257 -0.10971 0.12479 -0.13292 1.17417 0.81387 0.74124 0.50721 0.89923 0.86569 0.91879 0.15886 -0.05466 -0.06649 1.17430 0.81401 0.75558 0.38884 0.89122 0.84081 0.89938 -0.08387 0.08359 -0.19706 1.17429 0.81408 0.74708 0.51683 0.91778 0.83712 0.89587 0.16298 0.16665 0.12743 1.17429 0.81405 0.74742 0.52251 0.89907 0.84897 0.90098 0.07433 0.20896 0.16390 1.17436 0.81399 0.75020 0.55962 0.90091 0.82514 0.90150 0.12146 0.21646 0.16715 1.17436 0.81395 0.75245 0.56000 0.91570 0.80640 0.90082 0.15746 0.16733 0.13763 1.17434 0.81384 0.74450 0.69967 0.83926 0.91023 0.85261 0.15264 0.02459 0.02024 1.17437 0.81396 0.75550 0.53241 0.80993 0.90458 0.90210 0.16818 -0.10639 0.19949 1.17427 0.81434 0.73401 0.70325 0.88687 0.94346 0.85338 0.18337 0.20596 0.14389 1.17427 0.81434 0.73389 0.70408 0.95601 0.85940 0.86868 0.23155 0.15243 0.15024 1.17433 0.81413 0.76187 0.51346 0.87990 0.88445 0.85040 0.03431 0.21312 0.23560 1.17429 0.81392 0.74346 0.62936 0.85514 0.90974 0.85839 0.14513 0.00039 -0.00297 1.17433 0.81402 0.75154 0.50020 0.83836 0.89506 0.90172 0.18160 -0.04380 0.15826 1.17435 0.81388 0.75142 0.62641 0.87086 0.82022 0.91529 0.15913 -0.04281 0.03410 0.52010 0.25760 0.51979 0.25426 0.51945 0.25279 0.51465 0.23333 0.49800 0.19769 0.47820 0.18188 0.51305 0.26043 0.51300 0.25965 0.51444 0.25337 0.51305 0.26020 0.51403 0.25147 0.51302 0.25996 0.51575 0.27110 0.50559 0.20587 5.1906 3.2784 -3.1025 6.8786 -157.1506 -168.0516 -164.5078 -4.0175 3.9584 10.5986 6.0861 -4.8150 -1.2711 -4.0175 3.9584 10.5986 386.7208 -104.9909 -6.4204 103.2703 108.9943 -38.7752 83.3549 -22.1570 -33.8614 16.2378 -11574.2175 -4219.4765 -1482.6538 280.0915 -271.3818 90.2951 -157.6433 -139.7611 -181.9987 -2874.2978 -2210.0632 -948.1404 -17.2156 -4.4180 8.9513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.6033999999998 AuxInfo=1/0/N:19,20,15,16,13,14,21,12,10,8,9,7;23,18,24,22,17,11,3,2,1,5,6,4/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.3/rA:38ClClClS3O1O1NN2N2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435322 0.000000 5.504968 3.289131 0.000000 3.453725 5.540430 6.504130 0.000000 3.312550 6.708862 7.280215 1.629818 0.000000 5.017086 5.238180 7.009377 1.638350 2.832868 0.000000 10.999074 9.672247 11.509476 9.015424 10.463799 8.410474 0.000000 3.602100 6.549608 7.168603 2.112139 3.059555 3.126724 7.872623 0.000000 4.676332 6.272641 7.273170 2.859584 4.167687 3.246852 6.535410 1.369492 0.000000 9.685500 8.831856 10.577916 7.696916 9.118039 7.178986 1.390293 6.496592 5.170664 0.000000 2.825549 4.083004 4.599863 1.907914 2.912258 2.802820 9.390438 3.041434 3.534535 8.149251 0.000000 7.057821 7.612757 9.026282 5.083678 6.387722 4.897780 4.269148 3.679593 2.434893 2.878863 5.792270 0.000000 9.498851 9.502002 11.136208 7.464531 8.729491 7.048898 2.462411 6.102401 4.900351 1.436385 8.205098 2.467379 0.000000 8.631513 7.432964 9.159479 6.738423 8.252502 6.250999 2.464130 5.676711 4.309332 1.439780 6.956921 2.462728 2.462223 0.000000 8.292056 8.966838 10.442899 6.280030 7.455881 6.021374 3.736343 4.823633 3.722885 2.463684 7.160113 1.427882 1.399137 2.821064 0.000000 7.294161 6.753719 8.320557 5.407961 6.899856 5.075078 3.737480 4.282525 2.914785 2.467737 5.702111 1.430886 2.828478 1.395415 2.447776 0.000000 1.804424 4.631473 4.085692 2.935817 3.450882 4.142479 10.233974 3.584147 4.272259 8.989966 1.405543 6.598000 9.034942 7.784786 7.962863 6.524737 0.000000 4.132711 2.773782 4.114371 2.799211 4.003357 2.909642 9.066843 3.981016 4.045419 7.936265 1.404213 5.947545 8.208058 6.649823 7.338604 5.558005 2.450620 0.000000 12.115757 11.096777 12.936786 10.077344 11.442254 9.468421 1.471770 8.849425 7.565882 2.481886 10.618960 5.170863 2.875220 3.812660 4.274341 4.949476 11.469394 10.373708 0.000000 11.428144 9.325948 11.223756 9.535636 11.072085 8.871639 1.472328 8.553581 7.186425 2.483757 9.656605 5.169755 3.811669 2.877436 4.947174 4.272779 10.482062 9.150382 2.542150 0.000000 5.852003 7.375562 8.541621 3.915954 5.076604 4.040134 5.713211 2.337399 1.339692 4.322999 4.843784 1.444614 3.779337 3.791909 2.488921 2.516195 5.597213 5.283809 6.575160 6.584037 0.000000 4.629653 1.805712 2.810517 4.135066 5.206436 4.298729 9.648346 5.119192 5.115361 8.617261 2.425998 6.887939 9.060642 7.241823 8.302884 6.285954 2.825934 1.406939 11.029314 9.542183 6.363580 0.000000 2.760936 4.125214 2.765330 4.232331 4.798229 5.216179 10.754174 4.820138 5.299356 9.598318 2.430148 7.459208 9.818155 8.297867 8.861890 7.156960 1.410539 2.828196 12.067383 10.827029 6.628849 2.451525 0.000000 4.081629 2.813142 1.804945 4.699249 5.526531 5.272276 10.477027 5.462691 5.654406 9.422332 2.795269 7.584237 9.825828 8.044902 9.011818 7.045139 2.437701 2.438880 11.857354 10.381141 6.960330 1.412891 1.409539 0.000000 10.421294 10.576336 12.224595 8.370742 9.555583 7.943304 2.719828 6.976157 5.846866 2.201201 9.215859 3.447085 1.092965 3.462454 2.152672 3.921299 10.042815 9.256280 2.526908 4.186872 4.640719 10.138541 10.863620 10.903818 0.000000 8.983108 7.039686 8.837656 7.196439 8.773998 6.654308 2.717509 6.308504 4.953729 2.202124 7.163934 3.443559 3.460741 1.093232 3.914178 2.148112 7.969246 6.673881 4.184012 2.524805 4.662329 7.076951 8.311033 7.894162 4.381328 0.000000 8.417144 9.721630 11.098025 6.437170 7.419294 6.283192 4.617428 4.908964 4.042135 3.452561 7.530244 2.185496 2.157957 3.918385 1.097321 3.445038 8.295884 7.869161 4.900033 5.921648 2.705356 8.926129 9.307141 9.589178 2.462978 5.011494 0.000000 6.553350 5.714898 7.231727 4.810549 6.373137 4.548313 4.628840 3.893276 2.583636 3.463338 4.818403 2.173575 3.922910 2.168020 3.434272 1.094590 5.621481 4.583226 5.930985 4.914486 2.727821 5.224520 6.157359 5.975833 5.015615 2.480104 4.342815 0.000000 4.984582 2.929015 5.001920 2.834442 4.164233 2.312712 8.572867 4.128244 3.991342 7.476096 2.159105 5.623809 7.760420 6.239297 6.953142 5.217482 3.431278 1.096082 9.852701 8.666088 5.076257 2.192006 3.923860 3.445126 8.786470 6.274287 7.505229 4.324883 0.000000 4.080921 7.496158 8.143896 2.517141 3.009565 3.468706 8.202716 1.062335 2.054914 6.812919 3.858795 3.935665 6.204491 6.182812 4.841991 4.820552 4.377572 4.857866 9.041689 9.027952 2.492379 6.066937 5.692878 6.414504 6.962956 6.932752 4.691420 4.629390 4.916056 0.000000 12.098202 11.602839 13.217168 10.271310 11.575935 9.820306 2.143756 8.854443 7.626526 2.821102 10.840105 5.220796 2.869855 4.181709 4.197868 5.178496 11.596972 10.721333 1.107948 3.282376 6.568270 11.392977 12.222333 12.122808 2.328854 4.674003 4.686358 6.194799 10.283138 8.993072 0.000000 13.053805 11.664350 13.557007 11.026776 12.429863 10.365360 2.110536 9.851655 8.543816 3.384336 11.483918 6.184865 3.959275 4.574650 5.357085 5.822868 12.335729 11.152995 1.100532 2.572506 7.607770 11.729405 12.860841 12.571260 3.614585 4.729002 6.000542 6.738195 10.617700 10.086749 1.786233 0.000000 12.252300 11.312729 13.310106 9.978869 11.282391 9.270448 2.142811 8.849914 7.608950 2.815490 10.691857 5.208973 2.861888 4.178223 4.188613 5.172188 11.628168 10.465131 1.107850 3.283434 6.545372 11.227632 12.320935 12.130250 2.321499 4.674562 4.676171 6.190285 9.863065 8.945571 1.794710 1.786137 0.000000 11.066784 9.012486 10.657408 9.477574 11.032342 8.960403 2.144094 8.414890 7.064496 2.823809 9.418338 5.219829 4.181788 2.872092 5.176020 4.195868 10.124016 8.926696 3.281745 1.107714 6.582112 9.199497 10.366302 9.924266 4.678168 2.325555 6.188428 4.701048 8.561657 8.973456 3.754552 3.342375 4.162902 0.000000 11.232738 8.631723 10.768542 9.157810 10.722189 8.352094 2.143348 8.408506 7.043790 2.817720 9.244579 5.207029 4.176925 2.864518 5.168645 4.185947 10.156948 8.614118 3.283651 1.107597 6.558221 8.990298 10.479184 9.929777 4.675996 2.322275 6.181316 4.692256 8.049169 8.924699 4.163423 3.344401 3.758473 1.794463 0.000000 12.524372 10.286118 12.213696 10.615977 12.146021 9.913643 2.110528 9.630494 8.265134 3.385247 10.749735 6.183928 4.572920 3.961392 5.821161 5.355767 11.577580 10.218039 2.571979 1.100572 7.614041 10.582433 11.901607 11.427003 4.731269 3.612711 6.726914 6.015029 9.713437 10.076316 3.342901 2.126239 3.343414 1.785969 1.786149 0.000000 6.093545 8.323929 9.383830 4.233230 5.091947 4.479582 6.291024 2.585366 2.131739 4.923905 5.441070 2.191133 4.081418 4.652979 2.684473 3.494980 6.126493 6.057212 6.955261 7.317841 1.111313 7.212544 7.273744 7.749830 4.745173 5.606843 2.428054 3.826600 5.863874 2.264786 6.843849 8.031477 6.823285 7.381866 7.362319 8.296431 0.000000 2.878557 4.987330 2.883352 5.111272 5.483158 6.226040 11.524784 5.513722 6.075413 10.375348 3.424260 8.231545 10.577715 9.090063 9.610380 7.959118 2.176604 3.921131 12.827976 11.592852 7.378018 3.440752 1.092951 2.174231 11.610095 9.099182 10.023518 6.979480 5.016801 6.335593 12.920736 13.619280 13.130302 11.064040 11.304901 12.659227 7.968025 0.000000 0.2249194 0.0751403 0.0625583 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= 278 278 278 278 278 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87278 LenC2= 13035 LenP2D= 38335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2670.45667886516 -2670.32704503912 0.129633826042 -2670.82912135943 -0.502076320314 -2670.86299746582 -0.033876106383 -2671.09305229306 -0.230054827241 -2671.11683797511 -0.023785682050 -2671.12385954479 -0.007021569683 -2671.12456175882 -0.000702214029 -2671.12460144484 -0.000039686023 -2671.12460577014 -0.000004325292 -2671.12479803008 -0.000192259941 -2671.12480132738 -0.000003297305 -2671.12479814848 0.000003178900 -2671.12480206433 -0.000003915845 -2671.12480218963 -0.000000125299 -2671.12480219083 -0.000000001201 -2671.12480219099 -0.000000000167 -2671.12480219105 -0.000000000056 -2671.12480219111 -0.000000000056 -2671.12480219 19 2.664303099559e+03 -1.155104184953e+04 3.593054638502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04212567e+00 1.28983305e+00 -1.22062363e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 8 8 7 7 7 6 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 -0.021612877 -0.022368814 -0.035165018 0.023830044 0.026492067 0.033456106 -0.003454949 0.045819003 -0.010364447 0.066285568 0.050817384 -0.085130047 -0.147077494 -0.097678507 -0.070191678 0.043537058 -0.015816801 0.187822440 -0.003270523 0.020754938 -0.008137270 0.033660448 -0.004995578 -0.018586896 0.001480873 0.001617989 0.002810126 0.019228544 0.000209403 0.005308342 0.006812494 0.053233150 -0.001005557 -0.013534041 -0.011835437 -0.004802388 0.005594404 0.001656346 -0.004342750 -0.001517214 0.003540713 0.005068814 0.000780500 -0.004094594 -0.003527488 -0.005733265 0.004299467 0.007294181 0.006575622 0.015314706 0.007502648 0.005841556 -0.002589396 0.008038564 0.005454783 -0.013175001 0.005808693 0.004587950 -0.012780038 0.006987040 0.013306425 0.009240001 0.002553427 -0.013863352 -0.023597307 -0.017219378 -0.000622392 -0.001968059 0.000291562 0.000014034 -0.027622008 0.002601571 0.001112429 -0.000397580 -0.002660792 -0.000702180 0.001038453 0.002434159 -0.000892432 -0.002606120 -0.003947571 -0.002005845 -0.001053306 0.000238211 -0.003385114 0.000364874 -0.004622636 -0.009862786 -0.000248396 0.001711346 -0.004406715 0.004323363 -0.002992735 -0.000363601 0.000425103 0.001595291 0.001447277 0.002540078 0.000529183 -0.004233991 0.004225245 -0.003277485 0.001855850 0.002120561 -0.000741886 0.000913379 -0.000570466 -0.001400389 -0.005843416 -0.003693541 -0.004447107 0.000062949 -0.000941896 0.000511813 0.187822440 0.030174409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2671.22222470619 -2671.22223450437 -0.000009798182 -2671.22222465032 0.000009854052 -2671.22223468977 -0.000010039452 -2671.22223519573 -0.000000505956 -2671.22223519768 -0.000000001953 -2671.22223520520 -0.000000007522 -2671.22223520615 -0.000000000946 -2671.22223520613 0.000000000020 -2671.22223520617 -0.000000000047 -2671.22223520618 -0.000000000004 -2671.22223521 11 2.662036438725e+03 -1.126688306285e+04 3.453272932994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726740 -100.723043 -100.719656 -88.275034 -18.765702 -18.765325 -14.060221 -14.056664 -14.040388 -10.001822 -10.000862 -9.997512 -9.973236 -9.972862 -9.955798 -9.954239 -9.953444 -9.953317 -9.951279 -9.927039 -9.926758 -9.921084 -9.920179 -9.919806 -9.205631 -9.201914 -9.198508 -7.867163 -7.031860 -7.028179 -7.024912 -7.017596 -7.016849 -7.013829 -7.013154 -7.010329 -7.009679 -5.887403 -5.885645 -5.883178 -0.962496 -0.929391 -0.897295 -0.873539 -0.858700 -0.818783 -0.797379 -0.793548 -0.769239 -0.744914 -0.716612 -0.703446 -0.693947 -0.684098 -0.680107 -0.636918 -0.622325 -0.590820 -0.573956 -0.563887 -0.548317 -0.531802 -0.500291 -0.486408 -0.480324 -0.476696 -0.461502 -0.445939 -0.440946 -0.436552 -0.427939 -0.423398 -0.417947 -0.414601 -0.396049 -0.395283 -0.392093 -0.390154 -0.389510 -0.380393 -0.376849 -0.364170 -0.363199 -0.362201 -0.351504 -0.341368 -0.332750 -0.316398 -0.313536 -0.298657 -0.287337 -0.285765 -0.281605 -0.278477 -0.273141 -0.254495 -0.248158 -0.244629 -0.241295 -0.234073 -0.232492 -0.228707 -0.218241 -0.180392 -0.133364 -0.086625 -0.075484 -0.073916 -0.061189 -0.051364 -0.039615 -0.021632 -0.011179 -0.000303 0.016018 0.026605 0.046153 0.059226 0.063683 0.067763 0.073551 0.081601 0.095775 0.096539 0.112303 0.118387 0.119359 0.128203 0.134183 0.140472 0.144124 0.154775 0.162913 0.167485 0.176623 0.187311 0.189153 0.193468 0.198509 0.208014 0.218051 0.223783 0.237630 0.249569 0.255207 0.262794 0.265345 0.282031 0.293984 0.297832 0.302177 0.303682 0.310628 0.317568 0.321597 0.327591 0.327937 0.329811 0.330817 0.337668 0.346221 0.348813 0.355453 0.358905 0.365310 0.366664 0.372132 0.374217 0.379064 0.385845 0.388943 0.392306 0.398484 0.404362 0.411549 0.413360 0.416925 0.424292 0.427065 0.432725 0.451813 0.466451 0.475468 0.485258 0.496709 0.497469 0.500328 0.506751 0.522360 0.539527 0.543731 0.547932 0.557372 0.576681 0.594825 0.609218 0.611747 0.617189 0.626414 0.636792 0.639485 0.641981 0.648332 0.652442 0.657362 0.680082 0.687701 0.690103 0.702848 0.705093 0.709974 0.732165 0.736684 0.747199 0.764686 0.776284 0.786355 0.795447 0.809523 0.821219 0.829129 0.855583 0.865427 0.876972 0.878565 0.892458 0.910886 0.914689 0.933769 0.953343 0.962422 0.971555 0.990275 0.997046 1.003090 1.016092 1.031705 1.033905 1.048692 1.069199 1.078886 1.084411 1.101957 1.104693 1.110940 1.146823 1.162683 1.192051 1.205489 1.242253 1.276988 1.289880 1.295028 1.351468 1.372442 1.397514 1.451378 1.499200 1.529171 1.583246 5.072503 5.107554 5.130405 5.837754 5.839562 5.871786 5.876415 5.877063 5.896371 5.901063 5.911939 5.942907 7.370617 8.715503 8.848334 8.894652 22.209591 22.266269 22.479258 22.501847 22.516541 22.545678 22.551376 22.556806 22.582368 22.627367 22.648000 22.656312 22.732019 22.751918 22.767717 31.383968 31.509293 31.521005 41.419228 41.444491 191.612151 217.603548 217.753717 217.810556 137.016858 137.016859 137.016816 121.097736 29.119093 29.118900 22.048442 22.047264 22.046663 15.955979 15.955994 15.955742 15.953342 15.957263 15.954098 15.957639 15.957652 15.953969 15.953529 15.954521 15.954407 15.954521 15.954374 15.954292 21.398271 21.398310 21.398356 18.405564 20.478623 20.478630 20.478462 20.497846 20.498324 20.497910 20.498333 20.498086 20.498405 17.467348 17.473257 17.477373 2.536330 2.117083 1.839618 2.860583 1.858109 2.418922 2.710313 1.553580 2.574507 1.836456 2.097276 1.506913 1.823669 2.348498 1.576138 2.008041 2.256525 1.623804 1.560355 1.573164 2.195189 1.505656 1.177898 1.666125 1.548589 1.458133 1.470083 1.558635 1.011869 1.881807 1.521519 1.826772 1.290116 2.028697 1.209667 1.328702 1.554969 2.310997 0.998671 1.293509 2.116180 1.191624 1.822380 1.258943 1.521252 1.491368 1.476192 1.915587 1.398469 2.292685 1.990409 1.883901 1.983600 2.529918 2.014703 1.754732 2.210446 1.143148 2.284531 2.013252 2.324390 1.950663 1.750316 1.882992 2.593061 1.912765 1.624423 2.090262 2.548783 1.423693 2.772708 3.037462 2.982011 1.767566 2.748387 2.943107 1.480851 1.285243 1.329352 1.920780 1.243597 1.162810 1.396569 1.678875 1.334048 1.290163 0.687872 1.573834 1.577544 1.247092 1.337160 1.644671 1.407041 1.152397 1.410975 1.459269 1.477027 1.558253 1.471362 1.232669 1.352969 1.575208 1.571545 1.323062 1.395251 1.849890 1.772006 1.376384 2.112516 1.512201 1.576117 1.095529 1.703298 1.585113 1.606859 2.266548 1.447522 1.318632 1.676282 2.233266 2.120995 1.952538 1.675078 1.924825 1.690124 1.958930 2.289299 2.050179 1.791431 1.695159 2.004477 1.833574 1.926360 1.751087 1.729849 1.744645 2.077934 2.364993 2.305690 2.198801 2.616209 2.430942 2.196267 1.610317 2.226186 1.994007 2.676320 2.341419 2.669157 2.628340 2.244342 2.535200 2.334135 2.941437 2.774161 2.746308 2.685860 2.653786 2.798460 2.930733 2.360456 2.481807 2.340017 2.600624 2.700024 2.740816 2.703869 2.399980 3.007590 2.805432 2.646575 2.721620 2.508788 2.651045 2.691938 2.419603 2.599113 2.778940 2.858150 3.083698 2.740525 2.741613 2.885367 2.989828 3.041394 2.881111 2.808068 2.911613 2.779216 2.966180 2.883344 2.885512 3.067009 2.780337 3.123697 2.855761 3.085397 2.527989 3.111057 3.078885 2.556329 2.837494 3.010995 3.145831 2.779489 3.523164 2.801320 3.797967 2.924426 3.566251 2.867561 2.793344 2.849744 3.325922 3.265851 4.398939 3.100659 3.894324 4.003474 4.600870 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5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74385 1.22398 0.97509 1.00944 1.09809 0.92206 1.80126 1.79778 1.78801 0.22737 0.22731 0.22843 0.90489 0.86433 0.73634 0.92096 0.83333 0.67141 0.74385 1.22400 0.97489 1.00981 1.09478 0.92126 1.80130 1.79715 1.78877 0.22755 0.22754 0.22843 0.90373 0.85441 0.74542 0.92897 0.83084 0.68766 0.74385 1.22400 0.97488 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0.26344 0.50996 0.24680 0.51001 0.24650 0.50991 0.24477 0.51281 0.26439 0.51142 0.27528 0.50514 0.20560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S O O N N N C 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 0.026072 0.009640 0.013798 0.925641 -0.514929 -0.530989 -0.144583 -0.392278 -0.035386 0.416334 0.002767 0.477977 -0.342124 -0.327652 -0.401651 -0.375247 -0.127138 -0.186340 -0.644456 -0.644353 -0.360270 -0.076323 -0.178364 -0.079492 0.242715 0.244036 0.227235 0.273617 0.326537 0.252026 0.242004 0.223774 0.243242 0.243487 0.245325 0.222796 0.213293 0.289257 0.00000 4.32541103e+00 1.22881416e+00 -7.42488474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.9941 3.1233 -1.8872 11.5839 -122.6142 -172.1411 -173.0744 -8.5018 6.5972 9.5587 33.3290 -16.1978 -17.1312 -8.5018 6.5972 9.5587 759.2899 -99.3732 -39.1730 200.0149 61.7464 -15.9633 111.3701 -37.0073 -48.9085 35.7898 -13494.7394 -4106.4933 -1831.7872 830.5553 529.4759 743.5377 -595.9635 351.9926 -636.2727 -3448.5053 -3049.3002 -965.3015 -187.9623 165.9612 275.4914 0 -2671.2222352 3.172E-9 2.204E-5 24.7793213,-12.0426997,-12.7366216,-6.3209052,4.9048551,7.1066672 C01 [X(C15H14Cl3N3O2S1)] 4.325411 1.2288142 -0.7424885 @ -0.000001563 -0.000003573 -0.000022044 0.000002256 -0.000002516 0.000001444 0.000004298 -0.000016236 0.000001027 0.000117123 0.000067818 0.000055271 -0.000072539 -0.000080950 -0.000039289 -0.000027092 -0.000001204 -0.000031765 -0.000000395 0.000010096 0.000010709 -0.000014608 0.000011071 0.000033047 -0.000037846 0.000020818 -0.000011535 0.000000739 0.000018921 -0.000023917 -0.000022092 -0.000000705 -0.000034047 -0.000022926 0.000000201 -0.000005315 -0.000007300 -0.000019886 -0.000000140 0.000000109 -0.000005985 0.000013482 0.000017059 -0.000006482 0.000000875 0.000005793 0.000004517 -0.000000135 0.000002874 0.000012312 0.000052430 0.000025827 0.000005734 0.000007955 0.000012426 -0.000003441 -0.000003561 -0.000006532 0.000004116 0.000003573 0.000060198 0.000005057 0.000011007 -0.000011758 -0.000006777 -0.000008009 -0.000003613 -0.000002208 -0.000016976 0.000001314 0.000021433 0.000019345 -0.000004043 0.000002938 -0.000001505 0.000007129 0.000005724 -0.000000961 -0.000001238 0.000004216 -0.000005572 -0.000001770 -0.000002022 -0.000000298 -0.000006854 -0.000000910 0.000001899 0.000003918 -0.000016455 -0.000015519 0.000000915 0.000002356 0.000000783 -0.000003258 -0.000001313 0.000003096 -0.000002252 -0.000002285 0.000000167 -0.000002697 -0.000003255 0.000001939 -0.000002215 -0.000003752 0.000002944 -0.000001778 -0.000005087 0.000004840 -0.000008254 -0.000011548 -0.000009162 0.000000648 -0.000000736 0.000003918 392.6033999999998 AuxInfo=1/0/N:19,20,15,16,13,14,21,12,10,8,9,7;23,18,24,22,17,11,3,2,1,5,6,4/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.3/rA:38ClClClS3O1O1NN2N2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264573 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H14Cl3N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.6033999999998 0 1 AuxInfo=1/0/N:19,20,15,16,13,14,21,12,10,8,9,7;23,18,24,22,17,11,3,2,1,5,6,4/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.3/rA:38ClClClS3O1O1NN2N2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31895.inp" -scrdir="/scratch/" chk=000264573-Freq.chk nprocshared=4 mem=3GB #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 000264573 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 35 35 35 32 16 16 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000044 0.077366 0.027008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.3514403486 300 680 300 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.6033999999998 AuxInfo=1/0/N:19,20,15,16,13,14,21,12,10,8,9,7;23,18,24,22,17,11,3,2,1,5,6,4/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.3/rA:38ClClClS3O1O1NN2N2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435322 0.000000 5.504969 3.289132 0.000000 3.453725 5.540430 6.504130 0.000000 3.312550 6.708861 7.280215 1.629818 0.000000 5.017086 5.238180 7.009378 1.638351 2.832868 0.000000 10.999074 9.672247 11.509475 9.015424 10.463799 8.410473 0.000000 3.602100 6.549607 7.168603 2.112140 3.059555 3.126724 7.872623 0.000000 4.676332 6.272641 7.273170 2.859584 4.167687 3.246851 6.535410 1.369492 0.000000 9.685500 8.831856 10.577916 7.696917 9.118040 7.178986 1.390292 6.496592 5.170664 0.000000 2.825549 4.083003 4.599863 1.907913 2.912258 2.802821 9.390438 3.041434 3.534535 8.149252 0.000000 7.057821 7.612757 9.026283 5.083679 6.387722 4.897780 4.269147 3.679593 2.434894 2.878863 5.792271 0.000000 9.498851 9.502002 11.136208 7.464532 8.729491 7.048898 2.462410 6.102402 4.900351 1.436384 8.205098 2.467379 0.000000 8.631514 7.432964 9.159479 6.738424 8.252503 6.250999 2.464129 5.676711 4.309333 1.439780 6.956922 2.462728 2.462223 0.000000 8.292056 8.966838 10.442899 6.280031 7.455881 6.021374 3.736343 4.823634 3.722885 2.463684 7.160113 1.427882 1.399138 2.821065 0.000000 7.294160 6.753719 8.320556 5.407961 6.899855 5.075077 3.737480 4.282525 2.914785 2.467738 5.702111 1.430887 2.828478 1.395415 2.447776 0.000000 1.804425 4.631472 4.085692 2.935817 3.450882 4.142480 10.233974 3.584147 4.272259 8.989967 1.405543 6.598001 9.034943 7.784787 7.962864 6.524736 0.000000 4.132711 2.773782 4.114372 2.799211 4.003357 2.909642 9.066843 3.981015 4.045419 7.936266 1.404213 5.947546 8.208058 6.649824 7.338605 5.558004 2.450619 0.000000 12.115757 11.096777 12.936786 10.077344 11.442254 9.468421 1.471770 8.849425 7.565882 2.481885 10.618960 5.170863 2.875220 3.812660 4.274340 4.949477 11.469394 10.373708 0.000000 11.428144 9.325948 11.223755 9.535636 11.072084 8.871639 1.472328 8.553581 7.186425 2.483757 9.656604 5.169755 3.811669 2.877436 4.947174 4.272779 10.482062 9.150382 2.542150 0.000000 5.852003 7.375562 8.541621 3.915954 5.076604 4.040133 5.713211 2.337399 1.339691 4.323000 4.843784 1.444615 3.779338 3.791909 2.488921 2.516195 5.597213 5.283808 6.575159 6.584037 0.000000 4.629654 1.805711 2.810518 4.135065 5.206435 4.298729 9.648345 5.119192 5.115361 8.617261 2.425998 6.887939 9.060641 7.241823 8.302884 6.285953 2.825934 1.406939 11.029313 9.542182 6.363580 0.000000 2.760936 4.125214 2.765331 4.232330 4.798229 5.216179 10.754174 4.820137 5.299356 9.598318 2.430148 7.459209 9.818155 8.297867 8.861890 7.156959 1.410538 2.828196 12.067383 10.827029 6.628849 2.451525 0.000000 4.081629 2.813142 1.804945 4.699249 5.526531 5.272277 10.477027 5.462691 5.654407 9.422333 2.795269 7.584238 9.825828 8.044903 9.011819 7.045140 2.437701 2.438880 11.857354 10.381141 6.960330 1.412892 1.409539 0.000000 10.421294 10.576336 12.224595 8.370743 9.555583 7.943304 2.719828 6.976158 5.846866 2.201200 9.215860 3.447085 1.092966 3.462455 2.152672 3.921300 10.042816 9.256281 2.526907 4.186873 4.640720 10.138541 10.863620 10.903819 0.000000 8.983109 7.039686 8.837656 7.196440 8.773999 6.654308 2.717508 6.308504 4.953730 2.202124 7.163934 3.443559 3.460741 1.093232 3.914179 2.148112 7.969247 6.673882 4.184011 2.524805 4.662329 7.076951 8.311033 7.894163 4.381328 0.000000 8.417143 9.721630 11.098025 6.437170 7.419294 6.283192 4.617428 4.908964 4.042134 3.452561 7.530244 2.185495 2.157957 3.918385 1.097321 3.445038 8.295884 7.869161 4.900033 5.921648 2.705356 8.926129 9.307140 9.589178 2.462978 5.011494 0.000000 6.553350 5.714898 7.231727 4.810549 6.373137 4.548313 4.628840 3.893275 2.583636 3.463338 4.818403 2.173575 3.922910 2.168021 3.434273 1.094590 5.621481 4.583226 5.930985 4.914486 2.727821 5.224519 6.157359 5.975833 5.015616 2.480104 4.342815 0.000000 4.984582 2.929015 5.001920 2.834441 4.164233 2.312712 8.572867 4.128243 3.991342 7.476096 2.159104 5.623809 7.760420 6.239298 6.953142 5.217482 3.431277 1.096082 9.852701 8.666088 5.076256 2.192006 3.923860 3.445127 8.786470 6.274287 7.505228 4.324883 0.000000 4.080921 7.496158 8.143896 2.517142 3.009566 3.468706 8.202715 1.062336 2.054914 6.812919 3.858796 3.935665 6.204491 6.182812 4.841991 4.820552 4.377573 4.857867 9.041688 9.027952 2.492379 6.066937 5.692878 6.414505 6.962956 6.932753 4.691420 4.629390 4.916056 0.000000 12.098202 11.602839 13.217168 10.271311 11.575935 9.820306 2.143756 8.854443 7.626526 2.821101 10.840105 5.220795 2.869854 4.181709 4.197867 5.178496 11.596972 10.721333 1.107947 3.282377 6.568270 11.392977 12.222333 12.122808 2.328853 4.674003 4.686358 6.194799 10.283138 8.993071 0.000000 13.053805 11.664350 13.557007 11.026777 12.429863 10.365360 2.110536 9.851656 8.543816 3.384336 11.483918 6.184865 3.959275 4.574650 5.357086 5.822869 12.335729 11.152995 1.100532 2.572506 7.607771 11.729405 12.860841 12.571261 3.614585 4.729002 6.000543 6.738196 10.617700 10.086749 1.786234 0.000000 12.252300 11.312728 13.310105 9.978869 11.282391 9.270448 2.142811 8.849914 7.608950 2.815489 10.691857 5.208973 2.861888 4.178223 4.188613 5.172189 11.628169 10.465131 1.107850 3.283434 6.545372 11.227631 12.320935 12.130251 2.321499 4.674562 4.676172 6.190286 9.863065 8.945571 1.794709 1.786138 0.000000 11.066784 9.012485 10.657408 9.477573 11.032341 8.960403 2.144094 8.414889 7.064496 2.823809 9.418337 5.219829 4.181787 2.872091 5.176020 4.195868 10.124016 8.926696 3.281745 1.107713 6.582112 9.199497 10.366301 9.924266 4.678168 2.325554 6.188428 4.701048 8.561657 8.973456 3.754552 3.342375 4.162902 0.000000 11.232739 8.631724 10.768542 9.157810 10.722189 8.352094 2.143348 8.408507 7.043790 2.817720 9.244579 5.207029 4.176924 2.864518 5.168645 4.185947 10.156948 8.614119 3.283651 1.107597 6.558221 8.990298 10.479185 9.929778 4.675996 2.322275 6.181316 4.692256 8.049170 8.924700 4.163422 3.344401 3.758472 1.794463 0.000000 12.524372 10.286118 12.213696 10.615977 12.146021 9.913643 2.110528 9.630495 8.265134 3.385247 10.749735 6.183928 4.572920 3.961392 5.821161 5.355767 11.577580 10.218039 2.571980 1.100572 7.614042 10.582433 11.901607 11.427004 4.731269 3.612711 6.726914 6.015029 9.713437 10.076316 3.342902 2.126238 3.343413 1.785970 1.786149 0.000000 6.093544 8.323929 9.383830 4.233230 5.091946 4.479581 6.291024 2.585366 2.131738 4.923906 5.441070 2.191133 4.081419 4.652980 2.684473 3.494980 6.126493 6.057212 6.955261 7.317842 1.111313 7.212544 7.273744 7.749831 4.745174 5.606844 2.428054 3.826600 5.863873 2.264785 6.843850 8.031477 6.823285 7.381866 7.362319 8.296431 0.000000 2.878556 4.987331 2.883353 5.111272 5.483158 6.226041 11.524784 5.513721 6.075413 10.375349 3.424260 8.231546 10.577715 9.090063 9.610381 7.959118 2.176604 3.921131 12.827976 11.592852 7.378018 3.440753 1.092951 2.174231 11.610096 9.099183 10.023518 6.979480 5.016801 6.335593 12.920737 13.619280 13.130302 11.064040 11.304901 12.659228 7.968025 0.000000 C15H14Cl3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.6033999999998 AuxInfo=1/0/N:19,20,15,16,13,14,21,12,10,8,9,7;23,18,24,22,17,11,3,2,1,5,6,4/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2;1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.3/rA:38ClClClS3O1O1NN2N2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s7;s4;;s10;s10;s12s13;s12s14;s1s11;s11;s7;s7;s9s12;s2s18;s17;s3s22s23;s13;s14;s15;s16;s18;s8;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2249194 0.0751403 0.0625583 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= 17766 NPrTT= 87278 LenC2= 13036 LenP2D= 38336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2670.53681479732 -2670.68588409114 -0.149069293821 -2669.28029420950 1.405589881640 -2670.66199212822 -1.381697918723 -2670.91206775378 -0.250075625561 -2670.57654442953 0.335523324255 -2671.09363983790 -0.517095408371 -2671.19691692456 -0.103277086659 -2671.21610016235 -0.019183237788 -2671.22113616544 -0.005036003093 -2671.22144470619 -0.000308540753 -2671.22185691815 -0.000412211961 -2671.22188628984 -0.000029371682 -2671.22189310235 -0.000006812514 -2671.22227932657 -0.000386224216 -2671.22228009970 -0.000000773139 -2671.22226660578 0.000013493919 -2671.22228298912 -0.000016383336 -2671.22228362318 -0.000000634060 -2671.22228363477 -0.000000011592 -2671.22228363926 -0.000000004487 -2671.22228363954 -0.000000000284 -2671.22228363955 -0.000000000008 -2671.22228363951 0.000000000042 -2671.22228364 24 2.662036374249e+03 -1.126688288151e+04 3.453272783274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.11D+03 7.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.65D+03 5.94D+00. 114 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.07D+01 3.31D-01. 114 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.13D-02 1.30D-02. 98 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.55D-06 1.61D-04. 26 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.29D-10 2.41D-06. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 7.29D-14 3.62D-08. 2 vectors produced by pass 7 Test12= 2.04D-14 1.00D-09 XBig12= 1.95D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.261 68.776 318.751 -13.729 5.272 170.922 1529.777 402.870 756.792 -142.051 -5.687 422.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4785.500S 2018-02-26T19:02:40.000+01:00 -100.72674 -100.72304 -100.71966 -88.27504 -18.76571 -18.76532 -14.06022 -14.05666 -14.04040 -10.00182 -10.00086 -9.99751 -9.97324 -9.97286 -9.95581 -9.95424 -9.95344 -9.95332 -9.95128 -9.92704 -9.92676 -9.92108 -9.92018 -9.91981 -9.20563 -9.20191 -9.19851 -7.86717 -7.03186 -7.02817 -7.02491 -7.01759 -7.01685 -7.01383 -7.01315 -7.01033 -7.00968 -5.88741 -5.88565 -5.88318 -0.96250 -0.92939 -0.89730 -0.87354 -0.85870 -0.81878 -0.79738 -0.79355 -0.76924 -0.74491 -0.71661 -0.70345 -0.69395 -0.68410 -0.68011 -0.63692 -0.62233 -0.59082 -0.57396 -0.56389 -0.54832 -0.53180 -0.50029 -0.48641 -0.48032 -0.47670 -0.46150 -0.44594 -0.44095 -0.43655 -0.42794 -0.42340 -0.41795 -0.41460 -0.39605 -0.39528 -0.39209 -0.39016 -0.38951 -0.38039 -0.37685 -0.36417 -0.36320 -0.36220 -0.35150 -0.34136 -0.33275 -0.31640 -0.31354 -0.29865 -0.28734 -0.28577 -0.28161 -0.27847 -0.27314 -0.25449 -0.24816 -0.24464 -0.24129 -0.23407 -0.23249 -0.22871 -0.21824 -0.18039 -0.13336 -0.08663 -0.07549 -0.07392 -0.06119 -0.05137 -0.03962 -0.02163 -0.01118 -0.00031 0.01600 0.02660 0.04615 0.05923 0.06369 0.06776 0.07355 0.08162 0.09578 0.09653 0.11231 0.11839 0.11944 0.12819 0.13417 0.14048 0.14411 0.15477 0.16291 0.16749 0.17660 0.18730 0.18915 0.19348 0.19847 0.20797 0.21803 0.22376 0.23761 0.24954 0.25512 0.26279 0.26533 0.28200 0.29396 0.29782 0.30219 0.30364 0.31060 0.31757 0.32161 0.32758 0.32790 0.32978 0.33083 0.33767 0.34624 0.34883 0.35544 0.35890 0.36531 0.36667 0.37213 0.37423 0.37913 0.38585 0.38894 0.39234 0.39848 0.40440 0.41156 0.41337 0.41696 0.42430 0.42709 0.43270 0.45181 0.46645 0.47549 0.48526 0.49671 0.49747 0.50034 0.50678 0.52235 0.53953 0.54370 0.54795 0.55738 0.57670 0.59482 0.60921 0.61175 0.61718 0.62641 0.63682 0.63947 0.64196 0.64831 0.65246 0.65735 0.68007 0.68768 0.69012 0.70285 0.70510 0.70999 0.73218 0.73673 0.74719 0.76471 0.77627 0.78636 0.79546 0.80953 0.82122 0.82911 0.85557 0.86543 0.87695 0.87855 0.89243 0.91088 0.91468 0.93377 0.95333 0.96240 0.97158 0.99028 0.99706 1.00311 1.01609 1.03172 1.03392 1.04868 1.06915 1.07888 1.08443 1.10193 1.10465 1.11091 1.14681 1.16266 1.19201 1.20540 1.24224 1.27695 1.28983 1.29500 1.35146 1.37240 1.39751 1.45137 1.49917 1.52918 1.58324 5.07248 5.10753 5.13043 5.83779 5.83959 5.87179 5.87643 5.87708 5.89637 5.90108 5.91196 5.94295 7.37061 8.71552 8.84835 8.89467 22.20959 22.26627 22.47926 22.50185 22.51653 22.54568 22.55137 22.55680 22.58237 22.62736 22.64800 22.65631 22.73202 22.75192 22.76772 31.38396 31.50928 31.52101 41.41923 41.44449 191.61214 217.60355 217.75372 217.81056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl S O O N N N C 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 0.026025 0.009638 0.013795 0.925465 -0.514920 -0.530888 -0.144647 -0.392230 -0.035294 0.416263 0.002589 0.477991 -0.342040 -0.327809 -0.401651 -0.375287 -0.127074 -0.186075 -0.644380 -0.644283 -0.360340 -0.076245 -0.178447 -0.079494 0.242723 0.244125 0.227262 0.273605 0.326454 0.252047 0.242003 0.223720 0.243253 0.243481 0.245318 0.222769 0.213298 0.289280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C 0.026025 0.009638 0.013795 0.925465 -0.514920 -0.530888 -0.144647 -0.140183 -0.035294 0.416263 0.002589 0.477991 -0.099317 -0.083684 -0.174389 -0.101682 -0.127074 0.140378 0.064597 0.067284 -0.147042 -0.076245 0.110833 -0.079494 0.00000 4.16120771e+00 1.37025378e+00 -1.25608468e+00 5.82260844e+02 6.87756911e+01 3.18751290e+02 -1.37290399e+01 5.27161996e+00 1.70921897e+02 -0.0009 0.0012 0.0021 2.5476 3.1531 4.1937 7.6794 12.3429 17.1277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2135 12.1258 17.0824 38.6734 45.8495 61.7918 69.9551 74.6047 107.1477 111.5898 118.6953 125.7638 143.0366 155.6541 172.2812 176.5903 181.7636 192.6846 197.5479 225.8996 234.4232 252.2607 257.0953 301.4211 313.6554 324.4431 340.8506 361.6244 400.3461 410.7667 428.3506 447.4755 454.7383 459.4790 473.3959 484.0631 514.9385 528.2623 571.8426 580.1420 603.7960 629.8433 658.9481 696.9947 726.4916 741.7553 789.0780 799.9098 805.2893 833.4112 858.4593 865.0707 880.9503 916.1988 919.8637 926.6944 939.5334 957.4804 987.1239 992.0922 993.7035 1021.7519 1056.1562 1089.5858 1102.3185 1112.7164 1129.0914 1134.6006 1166.6718 1197.6643 1225.2749 1252.1919 1256.2537 1291.5096 1305.4839 1326.1525 1347.2675 1370.7602 1372.6490 1378.5741 1414.7144 1432.0638 1453.0733 1462.2597 1466.5138 1479.9447 1487.4592 1497.3650 1507.7823 1538.1968 1551.3983 1555.4101 1567.0275 1630.3444 2955.2287 2959.2352 2961.8402 3026.0885 3027.7190 3030.3366 3106.2900 3116.1669 3123.1071 3143.0324 3153.4926 3170.5909 3175.7230 3179.2856 7.6049 3.8105 10.7074 7.6733 8.7234 7.4016 3.6655 3.4961 8.8259 9.7406 10.7785 1.9298 3.0690 4.2567 7.5102 16.1232 3.6585 2.0129 3.3366 8.8170 3.0756 4.1701 5.1446 6.1831 24.9597 6.2033 4.3423 14.0635 5.4391 5.5657 3.2200 7.2596 3.4708 4.4039 4.3752 5.5574 4.9201 2.4053 9.4816 4.4104 11.9311 7.1646 7.5777 3.6193 4.8074 3.4656 12.4945 8.1605 1.3946 1.6107 4.1919 1.4831 1.3432 1.9787 1.5423 5.7798 3.0466 1.4489 1.3571 2.9521 7.9348 3.6247 1.5251 1.7752 1.2368 1.3337 5.5032 1.4738 1.6754 1.1250 1.1865 2.7867 1.4002 1.5974 9.0057 1.4000 2.0526 10.6405 3.1336 4.5516 2.7509 1.1995 1.6528 1.9331 1.0414 1.0460 1.3086 1.7434 1.2983 4.1770 9.4994 4.4489 8.5673 6.1337 1.0368 1.0851 1.0398 1.1003 1.0721 1.1025 1.0971 1.0951 1.0896 1.0918 1.0877 1.0933 1.0961 1.0931 0.0002 0.0003 0.0018 0.0068 0.0108 0.0167 0.0106 0.0115 0.0597 0.0715 0.0895 0.0180 0.0370 0.0608 0.1313 0.2962 0.0712 0.0440 0.0767 0.2651 0.0996 0.1564 0.2004 0.3310 1.4468 0.3847 0.2972 1.0836 0.5136 0.5533 0.3481 0.8565 0.4229 0.5478 0.5777 0.7672 0.7687 0.3955 1.8268 0.8746 2.5628 1.6746 1.9386 1.0359 1.4949 1.1234 4.5836 3.0764 0.5328 0.6592 1.8201 0.6539 0.6142 0.9786 0.7689 2.9244 1.5845 0.7826 0.7791 1.7119 4.6164 2.2295 1.0023 1.2417 0.8854 0.9729 4.1335 1.1179 1.3435 0.9508 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