Gaussian 09 GINC-KIMIK2079 CBGUSER 000269589 EM64L-G09RevD.01 27-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 290.2330999999998 0 1 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29970.inp" -scrdir="/scratch/" chk=000269589.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 000269589 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 32 16 16 16 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 31.9720718 15.9949146 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 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 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 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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 20 21 2 3 5 8 18 15 28 10 18 29 17 21 11 12 10 13 14 22 23 13 24 14 25 26 27 16 17 19 30 31 20 21 32 34 35 36 33 1.4467 1.4419 1.7338 1.721 1.2187 1.4119 1.0287 1.4789 1.4046 1.0124 1.3497 1.3575 1.4005 1.3994 1.5137 1.403 1.4028 1.113 1.1235 1.3951 1.097 1.3963 1.096 1.0971 1.0886 1.4119 1.4219 1.3936 1.0875 1.1032 1.5006 1.4049 1.0881 1.1041 1.0982 1.0978 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 15 10 10 18 17 1 1 11 10 10 13 6 6 6 9 9 22 8 8 13 8 8 14 9 9 11 9 9 12 5 5 16 15 15 19 7 7 15 4 4 6 16 16 21 18 18 18 34 34 35 7 7 19 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 5 8 5 8 8 15 28 28 18 29 29 21 11 12 12 13 14 14 9 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 27 27 16 17 17 19 30 30 15 31 31 6 20 20 21 32 32 34 35 36 35 36 36 19 33 33 121.6497 101.9683 110.0922 108.416 109.5733 103.3547 126.0178 118.3314 115.3035 120.1794 116.5092 121.8891 118.778 120.3335 119.7083 119.9536 119.5483 120.4468 120.0031 111.3768 108.8731 108.9484 111.8113 109.3229 106.3484 120.0555 120.3674 119.5743 120.2204 120.1416 119.6353 119.9764 119.599 120.4241 119.7855 120.4586 119.7547 119.5303 122.336 118.1243 119.1161 120.6623 120.2216 122.3729 115.7607 121.827 120.4227 124.552 115.0057 119.139 120.4477 120.4133 109.7342 112.241 112.8579 106.718 106.8769 108.0925 122.4311 116.0775 121.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 5 5 1 1 28 28 18 18 18 29 29 29 10 10 29 29 21 21 17 17 1 1 12 12 1 1 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 8 8 24 24 8 8 25 25 5 5 17 17 5 5 16 16 15 15 30 30 4 4 4 6 6 6 16 16 32 32 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 18 18 18 18 17 17 21 21 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 15 28 15 28 15 28 11 12 11 12 11 12 16 17 16 17 9 22 23 9 22 23 4 20 4 20 15 31 19 33 13 24 13 24 14 25 14 25 6 22 23 6 22 23 11 26 11 26 12 27 12 27 9 26 9 26 9 27 9 27 19 30 19 30 7 31 7 31 21 32 21 32 34 35 36 34 35 36 7 33 7 33 -168.6334 4.2579 -39.1453 133.746 77.0833 -110.0254 157.478 -21.7351 21.1705 -158.0425 -94.2346 86.5523 -167.2387 11.6251 19.6817 -161.4545 -89.7688 146.4873 30.9005 76.8783 -46.8656 -162.4524 -4.397 177.1408 -170.3095 11.2283 -1.2663 176.4888 -0.5035 -179.9025 -179.894 -0.5072 -0.6829 178.7039 -179.9206 0.6925 0.8633 -178.5236 69.7504 -168.1896 -50.6988 -110.7441 11.3159 128.8067 179.901 0.1557 0.3933 -179.352 -179.7177 -0.1245 -0.2144 179.3788 0.0559 179.7991 -179.3357 0.4074 -0.4138 179.9901 178.9761 -0.6199 177.377 -2.5571 -1.5344 178.5314 -176.5909 5.7887 2.2881 -175.3322 -0.0985 179.8749 179.8359 -0.1907 -5.3232 113.1578 -124.3971 173.0667 -68.4523 53.9928 1.1848 -179.4482 -178.7886 0.5784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11055 LenP2D= 34661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.25D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00106 0.00239 0.00284 0.00448 0.00803 0.01017 0.01485 0.01648 0.01822 0.01871 0.01963 0.02041 0.02041 0.02082 0.02095 0.02120 0.02122 0.02129 0.02149 0.02160 0.02193 0.02359 0.02474 0.02716 0.03186 0.04088 0.04967 0.06548 0.06946 0.07440 0.09837 0.10272 0.10669 0.11122 0.12741 0.13411 0.14484 0.15334 0.15715 0.15980 0.15997 0.16000 0.16008 0.16050 0.16060 0.16096 0.16142 0.16323 0.16368 0.19081 0.20251 0.21410 0.22054 0.22080 0.22847 0.22967 0.23060 0.23461 0.23730 0.24042 0.24786 0.25019 0.25369 0.26150 0.27596 0.29953 0.31240 0.31833 0.32275 0.32981 0.33444 0.33575 0.33919 0.33992 0.34070 0.34121 0.34183 0.34337 0.34569 0.34988 0.35092 0.35225 0.40316 0.41671 0.42096 0.42825 0.43321 0.43980 0.44669 0.45138 0.45245 0.45524 0.45681 0.46160 0.46814 0.49355 0.51961 0.53729 0.55412 0.93370 0.96220 RFO step: Lambda=-5.95497237D-09. 1 2 0.00101942 0.00000045 0.00000034 0.00000001 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 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 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 3.07657 3.08075 3.77702 3.54676 2.39663 2.68768 1.96694 2.77763 2.63031 1.92960 2.56849 2.58722 2.65573 2.65164 2.88087 2.68201 2.68006 2.09192 2.09405 2.66541 2.06877 2.66899 2.06782 2.06931 2.07158 2.68868 2.69587 2.66417 2.07225 2.07123 2.88091 2.67376 2.06804 2.08618 2.08454 2.08565 2.07017 2.13123 1.78923 1.91536 1.93885 1.87788 1.77934 1.99730 1.72818 1.97217 2.12614 2.07137 2.08563 2.05096 2.06016 2.06225 2.16061 2.09923 2.09985 2.08378 1.97709 1.92556 1.83380 1.91923 1.92796 1.87610 2.05279 2.10126 2.12897 2.05017 2.10688 2.12609 2.10830 2.08494 2.08993 2.11067 2.09021 2.08231 2.15987 2.06582 2.05707 2.07573 2.09726 2.11019 2.15733 2.03881 2.08692 2.12717 2.13960 2.01642 2.07453 2.11147 2.09697 1.90332 1.90301 1.98317 1.86940 1.89959 1.90201 2.15024 2.02200 2.11095 -2.72700 -0.62496 -0.42312 1.67893 1.57317 -2.60798 2.60711 -0.51526 0.25210 -2.87027 -1.78874 1.37207 1.72507 -1.44843 -0.23538 2.87430 -2.09107 2.03206 0.01489 1.06099 -1.09906 -3.11623 0.02166 -3.11723 -3.13049 0.01381 0.01761 -3.10702 -0.00519 3.13493 -3.13124 -0.00870 -0.01004 3.11250 3.13055 -0.00064 0.00937 -3.12182 0.81935 2.98287 -1.23240 -2.34997 -0.18645 1.88147 3.12151 -0.01512 0.00738 -3.12924 -3.12219 0.02051 -0.00808 3.13462 0.00134 3.13795 -3.12088 0.01573 0.00000 3.14048 3.13106 -0.01164 3.08716 -0.05453 -0.02267 3.11882 -3.11528 0.00891 -0.00370 3.12049 0.03418 -3.12941 -3.10731 0.01229 -1.09297 0.94278 3.06793 2.04590 -2.20154 -0.07638 -0.02081 3.12233 -3.14060 0.00254 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00009 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00011 0.00006 0.00014 -0.00002 -0.00005 0.00012 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00016 0.00026 0.00014 0.00024 0.00015 0.00025 0.00010 0.00009 0.00010 0.00009 -0.00003 -0.00004 0.00037 0.00039 0.00028 0.00030 0.00015 0.00015 0.00013 -0.00016 -0.00015 -0.00017 -0.00006 -0.00013 0.00025 0.00018 -0.00006 0.00002 0.00002 0.00008 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00090 0.00088 0.00092 0.00094 0.00093 0.00096 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00009 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00007 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00055 0.00062 0.00056 0.00062 0.00069 0.00063 0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00008 0.00010 0.00013 -0.00002 -0.00009 0.00010 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00031 0.00039 0.00029 0.00037 0.00026 0.00035 -0.00013 -0.00017 -0.00013 -0.00017 -0.00023 -0.00026 0.00037 0.00032 0.00029 0.00024 -0.00002 -0.00001 -0.00002 -0.00031 -0.00029 -0.00030 -0.00007 -0.00020 0.00022 0.00008 0.00006 -0.00004 0.00001 -0.00005 -0.00008 -0.00004 -0.00004 0.00000 0.00004 0.00003 0.00000 0.00000 0.00115 0.00112 0.00117 0.00124 0.00121 0.00126 0.00010 0.00011 0.00001 0.00001 -0.00014 -0.00011 -0.00005 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00001 0.00003 0.00006 0.00008 -0.00005 0.00005 -0.00010 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00097 0.00103 0.00097 0.00110 0.00117 0.00110 -0.00005 0.00001 -0.00006 0.00000 3.07650 3.08078 3.77695 3.54674 2.39663 2.68767 1.96694 2.77764 2.63032 1.92960 2.56848 2.58724 2.65575 2.65162 2.88085 2.68203 2.68004 2.09192 2.09405 2.66539 2.06878 2.66900 2.06782 2.06932 2.07158 2.68865 2.69588 2.66419 2.07224 2.07123 2.88094 2.67374 2.06804 2.08615 2.08454 2.08565 2.07017 2.13119 1.78915 1.91545 1.93898 1.87786 1.77925 1.99740 1.72817 1.97221 2.12614 2.07140 2.08561 2.05094 2.06013 2.06228 2.16061 2.09918 2.09990 2.08377 1.97702 1.92557 1.83379 1.91926 1.92799 1.87611 2.05279 2.10121 2.12902 2.05017 2.10690 2.12607 2.10830 2.08494 2.08993 2.11067 2.09022 2.08230 2.15987 2.06581 2.05708 2.07570 2.09731 2.11017 2.15734 2.03883 2.08689 2.12717 2.13962 2.01639 2.07456 2.11145 2.09696 1.90333 1.90303 1.98310 1.86945 1.89963 1.90198 2.15023 2.02200 2.11096 -2.72669 -0.62457 -0.42283 1.67929 1.57343 -2.60763 2.60698 -0.51543 0.25196 -2.87044 -1.78897 1.37181 1.72544 -1.44811 -0.23509 2.87454 -2.09110 2.03205 0.01487 1.06069 -1.09936 -3.11653 0.02160 -3.11743 -3.13027 0.01389 0.01768 -3.10706 -0.00517 3.13488 -3.13132 -0.00874 -0.01008 3.11250 3.13059 -0.00060 0.00938 -3.12182 0.82050 2.98399 -1.23123 -2.34873 -0.18524 1.88273 3.12161 -0.01501 0.00739 -3.12923 -3.12233 0.02040 -0.00813 3.13460 0.00137 3.13798 -3.12089 0.01572 0.00004 3.14050 3.13111 -0.01162 3.08718 -0.05450 -0.02261 3.11890 -3.11534 0.00896 -0.00380 3.12050 0.03418 -3.12938 -3.10733 0.01229 -1.09200 0.94381 3.06890 2.04700 -2.20037 -0.07528 -0.02086 3.12234 -3.14066 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004298 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.709670e-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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 20 21 2 3 5 8 18 15 28 10 18 29 17 21 11 12 10 13 14 22 23 13 24 14 25 26 27 16 17 19 30 31 20 21 32 34 35 36 33 1.628 1.6303 1.9987 1.8769 1.2682 1.4223 1.0409 1.4699 1.3919 1.0211 1.3592 1.3691 1.4053 1.4032 1.5245 1.4193 1.4182 1.107 1.1081 1.4105 1.0947 1.4124 1.0942 1.095 1.0962 1.4228 1.4266 1.4098 1.0966 1.096 1.5245 1.4149 1.0944 1.104 1.1031 1.1037 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 15 10 10 18 17 1 1 11 10 10 13 6 6 6 9 9 22 8 8 13 8 8 14 9 9 11 9 9 12 5 5 16 15 15 19 7 7 15 4 4 6 16 16 21 18 18 18 34 34 35 7 7 19 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 5 8 5 8 8 15 28 28 18 29 29 21 11 12 12 13 14 14 9 22 23 22 23 23 13 24 24 14 25 25 11 26 26 12 27 27 16 17 17 19 30 30 15 31 31 6 20 20 21 32 32 34 35 36 35 36 36 19 33 33 122.1104 102.5153 109.7419 111.0878 107.5949 101.9487 114.4368 99.0172 112.9972 121.8188 118.6806 119.4979 117.5113 118.0385 118.158 123.7937 120.2768 120.3127 119.3917 113.2787 110.3267 105.0688 109.964 110.4638 107.4926 117.6161 120.3933 121.9812 117.4659 120.7154 121.8159 120.7967 119.4585 119.7443 120.9322 119.7604 119.3073 123.7515 118.3629 117.8615 118.9306 120.1644 120.9051 123.6059 116.8153 119.5717 121.8778 122.5899 115.5321 118.862 120.9784 120.1475 109.0524 109.0346 113.6273 107.1085 108.8387 108.9771 123.1995 115.8521 120.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 5 5 1 1 28 28 18 18 18 29 29 29 10 10 29 29 21 21 17 17 1 1 12 12 1 1 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 8 8 24 24 8 8 25 25 5 5 17 17 5 5 16 16 15 15 30 30 4 4 4 6 6 6 16 16 32 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 18 18 18 18 17 17 21 21 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 15 28 15 28 15 28 11 12 11 12 11 12 16 17 16 17 9 22 23 9 22 23 4 20 4 20 15 31 19 33 13 24 13 24 14 25 14 25 6 22 23 6 22 23 11 26 11 26 12 27 12 27 9 26 9 26 9 27 9 27 19 30 19 30 7 31 7 31 21 32 21 32 34 35 36 34 35 36 7 33 7 -156.2458 -35.8077 -24.2427 96.1954 90.1358 -149.4261 149.3762 -29.5224 14.444 -164.4546 -102.4875 78.6138 98.8392 -82.989 -13.4864 164.6855 -119.8097 116.4283 0.8531 60.7905 -62.9716 -178.5468 1.2412 -178.6039 -179.3637 0.7912 1.0092 -178.0191 -0.2972 179.6184 -179.407 -0.4985 -0.5755 178.3331 179.3672 -0.0366 0.537 -178.8669 46.9453 170.9057 -70.6114 -134.6432 -10.6828 107.8002 178.8491 -0.8663 0.423 -179.2924 -178.8885 1.1751 -0.463 179.6006 0.0768 179.7913 -178.8133 0.9012 -0.0002 179.9365 179.3967 -0.6667 176.8815 -3.1244 -1.2989 178.6953 -178.4925 0.5104 -0.2118 178.7911 1.9581 -179.3018 -178.036 0.7041 -62.6226 54.0172 175.7797 117.2212 -126.1389 -4.3764 -1.1923 178.8963 -179.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2330999999998 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446667 0.000000 1.441920 2.522124 0.000000 7.193268 8.224947 7.360194 0.000000 1.733791 2.477728 2.581613 7.670645 0.000000 6.713509 7.496373 7.320006 2.278569 7.010677 0.000000 4.548291 5.850855 4.185520 7.234329 3.721106 7.436862 0.000000 1.720960 2.600981 2.589111 5.633610 2.710371 5.040444 4.881031 0.000000 4.518454 5.191587 5.186293 3.457248 5.201571 2.471917 6.458332 2.797516 0.000000 6.032114 6.665746 6.656977 2.775988 6.652473 1.478914 7.605142 4.311163 1.513684 0.000000 2.712509 3.859823 2.952962 4.510641 3.551023 4.402357 4.514128 1.400531 2.422926 3.805223 0.000000 2.703176 2.954985 3.844752 5.764462 3.464164 4.669445 6.025326 1.399422 2.421460 3.812275 2.424263 0.000000 4.007824 4.997048 4.334475 3.235918 4.736865 3.123445 5.411399 2.421735 1.403018 2.520785 1.395064 2.798004 0.000000 4.003663 4.337285 4.988620 4.835481 4.672548 3.489494 6.726198 2.423820 1.402823 2.532035 2.801550 1.396265 2.429968 0.000000 2.806881 3.831298 3.141705 7.509206 1.411928 7.062782 2.428744 3.467540 5.609191 6.963567 3.831244 4.378811 4.936295 5.373222 0.000000 4.076367 4.899209 4.542423 8.146899 2.439719 7.522170 2.812547 4.591090 6.405985 7.639252 4.958913 5.260173 5.876878 6.132840 1.411924 0.000000 3.209139 4.504260 2.939145 7.057668 2.482584 7.053999 1.349698 3.722148 5.690038 6.990850 3.602647 4.905087 4.712383 5.771857 1.421945 2.430688 0.000000 7.218592 8.192752 7.588818 1.218700 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22758 0.97496 1.00618 1.15179 0.38636 1.80119 1.79880 1.79931 0.20776 0.20822 0.20784 0.76925 0.73508 0.74139 0.44086 0.34204 0.29516 1.13252 0.85904 0.95706 1.02235 1.19571 1.05150 1.16788 0.42475 0.32644 0.42410 1.13252 0.85903 0.95818 1.02263 1.23532 1.18714 0.99472 0.43739 0.42364 0.27331 1.13242 0.85927 0.96831 0.84479 1.07584 1.26606 1.07588 0.38839 0.42055 0.21302 1.15916 0.83105 0.79927 0.86027 1.17531 0.93604 1.00031 0.49682 0.19414 0.34027 1.15921 0.83116 0.82786 0.69571 1.15026 0.97665 0.97422 0.45971 0.14502 0.12631 1.15976 0.83033 0.89183 0.73744 0.82394 0.96067 1.14070 0.28245 -0.06814 0.23430 1.17420 0.81387 0.74751 0.52874 0.85409 0.90629 0.92454 -0.09075 0.18363 0.07003 1.17442 0.81393 0.76427 0.36527 0.91275 0.81971 0.85192 -0.16667 0.01849 -0.07702 1.17426 0.81422 0.72393 0.73070 0.87335 0.81776 0.96111 0.08120 0.12282 0.27429 1.17437 0.81394 0.75488 0.54639 0.93336 0.82125 0.86572 -0.03707 0.16241 0.17342 1.17437 0.81400 0.75383 0.53916 0.93986 0.82492 0.85637 0.02845 0.16655 0.14108 1.17435 0.81396 0.75323 0.57134 0.93240 0.82904 0.86846 0.04973 0.18782 0.17396 1.17436 0.81402 0.75229 0.54591 0.92209 0.83919 0.87017 0.08605 0.21626 0.20212 1.17439 0.81412 0.76861 0.27869 0.80178 0.82036 0.95177 0.18419 -0.10569 -0.18715 1.17433 0.81415 0.75403 0.50062 0.79437 0.92533 0.91879 0.24461 0.05855 0.14457 1.17434 0.81414 0.75914 0.51678 0.78742 0.88613 0.93912 0.22776 0.14666 0.17690 1.17453 0.81420 0.79855 0.20052 0.75759 0.87834 0.86303 0.13069 0.06803 0.04509 1.17439 0.81414 0.75922 0.49344 0.76479 0.92519 0.93416 0.22473 0.00448 0.05735 1.17415 0.81431 0.72541 0.71320 0.92438 0.89349 0.94070 0.20342 0.16931 0.24450 1.17438 0.81423 0.76420 0.49812 0.78242 0.93764 0.87932 0.22667 0.15750 0.14004 0.51138 0.25871 0.49739 0.23798 0.50807 0.22520 0.50960 0.21338 0.50727 0.19316 0.51777 0.23244 0.47960 0.16668 0.50079 0.20084 0.51789 0.24460 0.50638 0.19525 0.51668 0.25013 0.51687 0.23935 0.50335 0.23274 0.50708 0.24864 0.50771 0.25101 -4.6489 -0.3848 7.9220 9.1934 -134.6463 -130.9782 -128.9211 -8.9216 -1.7773 -4.1816 -3.1311 0.5370 2.5941 -8.9216 -1.7773 -4.1816 -85.7533 -57.1883 34.5680 -60.2615 -43.6491 108.9328 12.3893 -4.0263 38.3178 -17.1235 -6640.2591 -3039.0598 -790.0723 404.9263 -380.0579 238.0655 23.2920 -156.4169 83.8930 -1648.3694 -1271.0993 -643.0476 -1.4971 -9.6181 92.7943 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 0 290.2330999999998 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628050 0.000000 1.630262 2.851303 0.000000 8.195907 9.119442 8.387749 0.000000 1.998714 2.838256 2.999561 9.073001 0.000000 6.917268 7.864014 7.422034 2.326010 7.404141 0.000000 4.798807 6.251400 4.732214 8.686894 3.718683 7.082519 0.000000 1.876866 2.870098 2.833766 6.418568 3.011776 5.085926 4.909371 0.000000 4.665505 5.433356 5.383774 3.943612 5.452623 2.501138 6.237292 2.788694 0.000000 6.189749 6.905621 6.855204 2.841952 6.906132 1.469861 7.333558 4.313045 1.524490 0.000000 2.824423 4.085350 3.066391 5.457381 3.888596 4.361765 4.670853 1.405350 2.460404 3.854747 0.000000 2.824387 3.181373 4.103863 6.378320 3.621905 4.866079 5.809426 1.403185 2.462801 3.857119 2.477411 0.000000 4.135056 5.226385 4.464899 4.094551 5.044836 3.003905 5.408644 2.408764 1.419259 2.553447 1.410477 2.840885 0.000000 4.135342 4.563195 5.224458 5.245584 4.845311 3.688413 6.407801 2.406619 1.418228 2.553022 2.837563 1.412367 2.449770 0.000000 2.893037 4.075897 3.235837 9.210709 1.422259 7.566140 2.455391 3.730165 5.941656 7.328648 4.159516 4.581121 5.294170 5.628620 0.000000 3.822476 4.855968 3.747298 10.424859 2.509123 8.870689 2.846577 4.983667 7.293478 8.684962 5.333500 5.916121 6.535450 7.014813 1.422787 0.000000 3.591053 4.981288 3.851093 8.300133 2.446578 6.601327 1.359187 3.738970 5.363265 6.602183 3.788727 4.576369 4.664259 5.317536 1.426592 2.440619 0.000000 7.882868 8.898079 8.167391 1.268241 8.498230 1.391899 7.856971 6.089953 3.589069 2.501042 5.153344 6.033089 3.776202 4.895563 8.551708 9.782975 7.531735 0.000000 5.002769 6.185326 4.675530 10.756580 3.770375 9.250655 2.449027 5.940155 7.982930 9.276491 6.016695 6.942663 7.108893 7.900524 2.439794 1.409820 2.771763 10.051586 0.000000 8.818236 9.971743 9.011336 2.452624 9.205836 2.467939 7.955697 7.109177 4.812823 3.855154 6.093632 7.158733 4.822040 6.097940 9.053658 10.206236 7.873959 1.524511 10.277996 0.000000 5.363405 6.740236 5.062706 9.921941 4.200042 8.410942 1.369098 5.864280 7.481025 8.635032 5.692209 6.852813 6.578549 7.595180 2.781396 2.432131 2.332589 9.136725 1.414895 9.205419 0.000000 6.652402 7.182809 7.518303 3.570938 7.244408 2.125175 7.923229 4.806464 2.168387 1.106995 4.625675 4.041994 3.457937 2.633104 7.788736 9.187123 7.117301 3.204428 9.848319 4.452432 9.244323 0.000000 6.644219 7.298705 7.168432 2.299590 7.608998 2.057989 8.104985 4.804258 2.175598 1.108121 4.244280 4.435733 2.939188 3.202944 8.055417 9.373081 7.387326 2.494409 9.975511 4.007203 9.364738 1.786284 0.000000 2.929402 4.371594 2.574548 5.937641 4.008868 5.068259 4.337822 2.174911 3.463239 4.747694 1.094748 3.458139 2.196263 3.931802 3.999472 4.964379 3.651608 5.673508 5.510897 6.469549 5.199638 5.606720 5.045360 0.000000 2.935941 2.764869 4.442077 7.371117 3.545016 5.812958 6.301706 2.175963 3.463462 4.747122 3.460373 1.094245 3.934837 2.195831 4.739071 6.012596 4.986742 7.027837 7.170458 8.156517 7.249108 4.744851 5.324165 4.346700 0.000000 4.997145 6.187391 5.049548 3.434595 5.881660 2.766897 5.652786 3.407267 2.177616 2.750525 2.172809 3.935872 1.095031 3.440191 5.929362 7.080128 5.145832 3.161957 7.476892 4.092635 6.805774 3.811042 2.938181 2.533718 5.029819 0.000000 4.995084 5.171522 6.207112 5.561045 5.571797 3.976494 7.268921 3.403549 2.180949 2.756105 3.933793 2.170775 3.443559 1.096235 6.448226 7.847108 6.164001 5.221096 8.769200 6.442215 8.473734 2.376563 3.399262 5.027989 2.526002 4.345759 0.000000 2.393817 2.693740 3.355853 10.011605 1.040857 8.364957 4.500597 3.766090 6.313448 7.781839 4.761963 4.262108 5.960641 5.574875 2.064685 2.640891 3.331242 9.476054 4.027969 10.224004 4.745020 8.064792 8.454805 4.851343 3.955414 6.827795 6.218449 0.000000 6.924583 7.932304 7.497275 3.231140 7.131188 1.021101 6.555568 5.162250 2.846939 2.154938 4.516683 4.939219 3.306561 3.855607 7.203113 8.502800 6.144165 2.092766 8.815521 2.597850 7.909174 2.555653 2.986204 5.209317 5.836958 3.169044 4.127599 8.112054 0.000000 3.947494 4.671816 3.871976 11.204958 2.774523 9.688102 3.942980 5.414857 7.929668 9.377354 5.930221 6.301243 7.214840 7.520542 2.189698 1.096586 3.442774 10.626808 2.185906 11.138657 3.435930 9.845213 10.025424 5.571371 6.247224 7.826931 8.317049 2.484887 9.371183 0.000000 3.546798 4.902422 4.072152 7.402915 2.659947 5.592788 2.095898 3.163056 4.398220 5.583853 3.188287 3.820297 3.847194 4.379802 2.186276 3.437763 1.096045 6.598504 3.867334 6.999409 3.314501 6.057205 6.422998 3.326465 4.336186 4.389749 5.196379 3.665309 5.117170 4.357118 0.000000 5.860690 6.946524 5.395775 11.757200 4.683246 10.307403 3.426803 6.938010 9.046284 10.346557 7.010827 7.965594 8.133772 8.962005 3.442440 2.184828 3.865310 11.069303 1.094360 11.256983 2.180563 10.934070 11.022829 6.433464 8.153216 8.467090 9.834344 4.775055 9.876180 2.536356 4.960541 0.000000 6.402637 7.811542 5.986503 10.360379 5.293599 8.926563 2.093446 6.818400 8.240465 9.297885 6.506123 7.821200 7.290114 8.472909 3.876301 3.434526 3.305404 9.545164 2.190032 9.451915 1.095486 9.942981 10.016167 5.951014 8.272129 7.384518 9.355358 5.831823 8.390304 4.358135 4.182229 2.527895 0.000000 9.822660 10.914468 10.062745 2.792798 10.215534 3.168534 9.004780 8.070463 5.622930 4.467797 7.105024 8.010662 5.787441 6.855815 10.102879 11.274700 8.921629 2.154445 11.349692 1.103960 10.261552 4.889475 4.516205 7.524902 8.974255 5.093324 7.067596 11.226349 3.331290 12.206643 8.022611 12.331041 10.487466 0.000000 8.963972 10.210532 8.956611 2.740666 9.420727 3.221937 7.920943 7.352166 5.293926 4.522476 6.192290 7.595853 5.017414 6.654833 9.154965 10.213833 7.962244 2.153569 10.188992 1.103089 9.089179 5.275970 4.552947 6.388066 8.641576 4.115373 7.132794 10.445557 3.409747 11.156477 7.189582 11.116684 9.255758 1.775393 0.000000 8.637393 9.833470 8.905476 3.367728 8.787665 2.579865 7.327293 6.983167 4.847338 4.049598 6.044826 7.022196 4.870058 6.026982 8.561975 9.703858 7.312284 2.211547 9.718605 1.103678 8.591976 4.555169 4.476262 6.432866 7.980273 4.261442 6.367628 9.814919 2.259884 10.675370 6.437560 10.698762 8.807047 1.795466 1.796307 0.000000 0.4184910 0.1379370 0.1125259 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= 239 239 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10712 LenP2D= 33258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.32916559860 -1327.64895765606 0.680207942542 -1326.79552107129 0.853436584764 -1328.69327973481 -1.897758663520 -1328.84120461539 -0.147924880579 -1328.94930898575 -0.108104370361 -1328.97130502524 -0.021996039489 -1328.97356566805 -0.002260642807 -1328.97381791787 -0.000252249820 -1328.97385681019 -0.000038892325 -1328.97386186681 -0.000005056613 -1328.97386585337 -0.000003986563 -1328.97382017209 0.000045681275 -1328.97382118960 -0.000001017509 -1328.97382125434 -0.000000064734 -1328.97382220480 -0.000000950463 -1328.97382232443 -0.000000119626 -1328.97382233311 -0.000000008679 -1328.97382233322 -0.000000000113 -1328.97382233320 0.000000000016 -1328.97382233323 -0.000000000030 -1328.97382233 21 1.325435113980e+03 -6.683145686585e+03 2.245461949300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. -1.82902107e+00 -1.51399436e-01 3.11675699e+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 16 8 8 8 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 -0.062356746 -0.061569386 0.074132353 0.076217079 0.148841520 0.076081788 0.048749421 -0.054196307 -0.172759024 0.004255085 0.007076102 -0.069888249 0.012756409 -0.038989326 0.029508377 -0.000002944 0.003914620 -0.010403674 -0.002107096 -0.008306297 -0.006469864 -0.062564053 0.004680333 0.001655728 -0.012112505 0.005986009 0.002245613 -0.010379518 0.006792153 -0.005904741 0.007194603 -0.011488299 -0.011857166 0.011192998 0.008821897 0.013194704 -0.003378774 -0.006096760 -0.007460916 0.001323254 0.001046747 0.000495350 -0.002649464 0.009559696 -0.005187003 0.001357199 0.005596402 0.002094440 -0.000616388 0.005513295 -0.007739270 -0.002905209 0.005820082 0.063760796 0.000674569 -0.008614359 0.002288840 -0.008050377 -0.017131914 -0.000853906 -0.002155824 -0.006836386 -0.003086894 0.002920093 -0.004300446 -0.001094600 0.001752518 -0.006997834 0.010349106 0.000355620 0.001839410 0.000749749 0.001606133 -0.000309207 -0.001083521 0.001229533 0.001568645 0.000948787 -0.002141274 0.003074472 0.002801811 -0.003473257 0.008730226 -0.006433472 -0.002340444 -0.004838637 0.007217670 0.000675515 0.003190917 0.005466766 0.000826786 -0.003512306 0.006713311 0.000232305 -0.003272963 0.003245677 -0.000074643 -0.000938381 0.000346716 0.001586372 0.002696204 -0.000524860 0.004360699 -0.000484801 0.003388890 -0.001957675 0.003134881 0.004060690 0.172759024 0.030495951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.05365060204 -1329.05366001038 -0.000009408336 -1329.05365984289 0.000000167491 -1329.05366003730 -0.000000194415 -1329.05366005616 -0.000000018861 -1329.05366006669 -0.000000010523 -1329.05366006784 -0.000000001154 -1329.05366006798 -0.000000000138 -1329.05366006798 -0.000000000003 -1329.05366007 9 1.323577391900e+03 -6.525538165862e+03 2.168265804457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.300640 -18.780312 -18.778406 -18.741426 -14.047417 -14.043250 -14.016608 -10.013925 -9.972479 -9.971861 -9.956569 -9.953522 -9.953326 -9.950409 -9.947643 -9.945825 -9.944294 -9.940810 -9.937620 -9.936198 -9.913024 -7.892443 -5.912548 -5.910433 -5.909329 -0.981458 -0.956127 -0.891867 -0.886300 -0.859931 -0.848716 -0.818771 -0.744811 -0.739587 -0.713754 -0.699574 -0.692549 -0.659313 -0.619688 -0.594236 -0.587492 -0.579299 -0.552394 -0.549319 -0.503612 -0.491589 -0.475552 -0.470066 -0.460752 -0.450641 -0.439995 -0.434262 -0.429606 -0.422373 -0.412377 -0.410299 -0.404249 -0.400974 -0.383792 -0.377202 -0.373963 -0.369162 -0.359958 -0.356522 -0.352457 -0.344931 -0.336363 -0.320473 -0.296412 -0.276788 -0.270836 -0.265094 -0.262561 -0.259578 -0.253871 -0.248452 -0.230528 -0.225606 -0.214047 -0.213129 -0.128697 -0.090199 -0.078301 -0.071009 -0.054743 -0.033448 -0.029754 -0.008526 0.006772 0.041211 0.052862 0.063481 0.074938 0.081994 0.090014 0.090701 0.102453 0.117360 0.119045 0.123329 0.126966 0.129371 0.130431 0.132848 0.145955 0.148119 0.151332 0.161653 0.170585 0.174168 0.177237 0.188146 0.197894 0.211597 0.231651 0.236102 0.238734 0.245710 0.249740 0.253286 0.258277 0.263800 0.277255 0.277891 0.282214 0.289893 0.304256 0.308383 0.312249 0.317932 0.323264 0.327891 0.333511 0.338866 0.347601 0.350394 0.362675 0.367800 0.371701 0.373291 0.378980 0.382084 0.385824 0.392294 0.393315 0.394714 0.399311 0.408040 0.416715 0.429758 0.442126 0.452312 0.455277 0.474554 0.478915 0.482132 0.499329 0.524357 0.530516 0.552450 0.565762 0.568265 0.583776 0.587922 0.590939 0.595139 0.603271 0.608864 0.621721 0.623721 0.634383 0.642268 0.649619 0.664764 0.682238 0.694121 0.717361 0.740920 0.749781 0.755305 0.770961 0.774435 0.791754 0.795436 0.810177 0.817342 0.819582 0.851759 0.857547 0.865002 0.875416 0.906229 0.918176 0.927122 0.935943 0.942975 0.961836 0.980806 0.987407 1.011367 1.023546 1.033435 1.045037 1.057504 1.072397 1.101605 1.104150 1.112751 1.165473 1.176368 1.182957 1.217639 1.244393 1.263515 1.311424 1.367028 1.381707 1.404854 1.413758 1.440634 1.473783 1.589173 1.660513 5.061003 5.079535 5.131309 7.402924 22.273117 22.290614 22.384975 22.476755 22.502499 22.545250 22.560587 22.586168 22.595925 22.607675 22.630030 22.687943 22.699679 22.751548 31.450669 31.489804 31.502407 41.416749 41.429813 41.536757 191.646939 121.097889 29.118748 29.118927 29.117798 22.047040 22.046105 22.046548 15.959119 15.953246 15.955955 15.957263 15.954505 15.956009 15.955535 15.954440 15.954226 15.955126 15.954674 15.954312 15.955229 15.955296 18.406187 17.467849 17.474455 17.476774 2.586339 2.442365 2.853110 1.820096 2.073782 1.966709 1.572222 1.769111 1.703288 1.626416 1.792114 1.622676 1.936414 2.112203 1.535179 1.469822 1.665855 1.719368 1.569629 1.352799 1.239802 1.438005 1.468071 1.554929 1.716633 1.692512 1.550767 1.434504 1.349426 1.295694 1.266159 1.471871 2.120598 1.181457 1.330908 1.167939 1.302861 1.267239 1.499398 1.722266 1.749708 1.405023 1.517988 1.497686 2.004580 1.252790 1.602624 1.276630 1.906444 2.205559 2.315463 1.971021 1.812729 1.982805 2.233857 2.683984 2.029353 1.584814 1.475013 2.058692 2.244527 2.290182 2.788856 2.860977 1.279719 1.447206 1.744682 1.637427 1.334645 1.334730 1.336536 1.278152 1.351110 1.417874 1.308332 1.238120 1.285919 1.304970 1.380195 1.282001 1.236609 1.342105 1.109155 1.226137 1.517178 1.814734 1.087324 1.246406 1.234895 1.135239 1.593700 1.412677 1.489171 1.355522 1.168048 1.397405 1.338974 1.670642 1.665153 1.819615 1.742647 1.519651 1.667374 1.517912 1.624892 1.657686 1.783112 1.948534 1.753694 1.838547 1.744347 1.857143 2.100897 1.667905 2.221965 2.216889 2.157021 1.995329 1.901295 2.265566 2.366350 1.726414 1.786344 1.716421 2.183281 2.124082 2.242154 2.224355 2.206384 2.060484 2.202822 2.948749 2.264399 2.548379 2.589725 2.278687 2.613815 2.492159 2.321282 3.115468 2.693255 2.366675 2.380658 2.336869 2.326293 2.135125 2.256006 2.140524 2.339467 2.357060 2.340912 2.435054 2.430653 2.432774 2.590944 2.305750 2.666059 2.723586 2.543965 2.946366 2.705864 2.731961 2.567142 2.714350 2.916824 2.929641 2.838300 2.883608 2.541374 2.941390 2.917479 2.938409 3.028273 3.013986 2.914001 2.977585 2.960024 2.667696 2.764724 2.976613 2.757830 2.733753 2.641145 2.703366 2.787669 2.567833 2.752433 2.872401 2.894873 3.296419 3.851639 3.532348 3.397906 3.871984 3.387060 3.630305 4.439125 5.081516 13.878999 13.818144 13.880119 29.756550 57.407424 57.407794 57.406530 57.408095 57.411699 57.407672 57.400928 57.403305 57.386203 57.393511 57.385900 57.386449 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22729 0.97884 1.00401 1.14929 0.60416 1.79761 1.79652 1.79593 0.20934 0.20883 0.20945 0.70477 0.69642 0.68300 0.50717 0.36249 0.41159 1.13288 0.85888 0.98186 1.01625 1.17803 0.88998 1.18677 0.47270 0.32213 0.48650 1.13288 0.85887 0.98306 1.01355 1.23094 1.10957 0.91230 0.49474 0.44436 0.33030 1.13252 0.85920 0.97319 0.85945 1.14560 1.16491 1.06677 0.41066 0.35627 0.29727 1.15983 0.83031 0.86618 0.91679 1.07490 0.92346 0.90305 0.32911 0.15656 0.38083 1.15920 0.83117 0.82811 0.69380 1.08262 0.99380 1.02666 0.33860 0.20315 0.21675 1.15981 0.83030 0.89460 0.74457 1.12231 0.97453 0.81378 0.21436 -0.02665 0.27501 1.17445 0.81389 0.75090 0.59155 0.77129 0.89745 0.90406 -0.05666 0.14185 0.08334 1.17444 0.81399 0.76120 0.39512 0.90525 0.83133 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0.51323 0.25346 0.49845 0.22376 0.50550 0.20026 0.50735 0.20921 0.51179 0.22300 0.51375 0.23867 0.49161 0.21142 0.49507 0.20071 0.51204 0.24243 0.51314 0.22368 0.51245 0.25143 0.51534 0.23641 0.50327 0.23966 0.50362 0.23816 0.51036 0.27659 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 S O O O 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 0.912200 -0.525967 -0.510572 -0.265865 -0.541032 -0.373852 -0.002604 -0.072132 0.515032 -0.519850 -0.238520 -0.225035 -0.354086 -0.429348 0.347917 -0.266468 -0.391953 0.265764 -0.155145 -0.770686 -0.321999 0.233311 0.277793 0.294242 0.283439 0.265203 0.247575 0.296973 0.304217 0.245536 0.263178 0.236127 0.248254 0.257078 0.258222 0.213051 0.00000 -4.47878070e-01 -1.17539315e+00 1.86228908e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1384 -2.9876 4.7335 5.7120 -124.1564 -130.6106 -139.6252 -9.9056 -7.6881 9.5799 7.3077 0.8535 -8.1611 -9.9056 -7.6881 9.5799 97.4770 -59.1121 -40.7637 -3.0346 -151.7238 117.3432 15.2626 -4.6936 -9.8004 -30.5487 -8229.0876 -2921.1107 -906.7208 757.7101 -949.7094 342.9570 263.2785 -727.1669 260.6539 -1801.6471 -1775.7925 -663.7106 192.0886 -227.6062 291.8064 0 -1329.0536601 8.781E-9 7.894E-6 5.4330832,0.6345286,-6.0676118,-7.3645631,-5.7159317,7.1224254 C01 [X(C14H15N3O3S1)] -0.4478781 -1.1753931 1.8622891 @ -0.000027867 -0.000000782 0.000017097 0.000007888 0.000002386 -0.000005228 0.000001057 -0.000004737 -0.000013000 0.000003583 -0.000001176 0.000004196 -0.000009533 -0.000001474 -0.000011828 0.000011586 0.000006416 0.000012652 -0.000008863 0.000011477 -0.000002600 0.000031215 0.000002714 0.000007251 -0.000008572 0.000003667 0.000006124 0.000003272 -0.000009290 0.000003684 -0.000018312 -0.000000875 -0.000006687 -0.000005596 -0.000007015 -0.000001648 0.000011684 0.000003124 0.000000914 0.000002603 -0.000003872 0.000000398 0.000016772 -0.000000429 -0.000007576 0.000000827 0.000018985 -0.000002382 -0.000003800 -0.000013824 -0.000000232 -0.000010823 0.000013553 0.000002425 -0.000012952 -0.000008888 -0.000003954 -0.000016607 -0.000014059 0.000001998 0.000018844 -0.000001876 -0.000006454 -0.000000524 0.000003226 0.000003075 -0.000001623 0.000001353 -0.000001613 0.000005045 0.000001118 0.000000567 -0.000001107 0.000000269 0.000001039 -0.000002373 -0.000000922 0.000001201 0.000000603 -0.000000227 0.000002554 -0.000001308 0.000002526 -0.000001829 0.000000727 -0.000004464 -0.000000914 -0.000000263 -0.000004330 -0.000003692 0.000001867 0.000001642 0.000000334 0.000000830 0.000001656 -0.000004525 -0.000000228 0.000001004 -0.000003788 0.000005593 0.000000587 0.000004940 0.000003187 -0.000000170 0.000004227 0.000003169 0.000002706 0.000003274 290.2330999999998 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000269589 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27513.inp" -scrdir="/scratch/" chk=000269589-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 000269589 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 32 16 16 16 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 31.9720718 15.9949146 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 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 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 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| 0.000121 0.000042 0.074304 0.028574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.6412740547 248 576 248 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 290.2330999999998 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628050 0.000000 1.630261 2.851304 0.000000 8.195906 9.119441 8.387748 0.000000 1.998714 2.838256 2.999562 9.073001 0.000000 6.917268 7.864013 7.422033 2.326010 7.404141 0.000000 4.798807 6.251400 4.732214 8.686894 3.718683 7.082518 0.000000 1.876866 2.870098 2.833765 6.418568 3.011776 5.085926 4.909371 0.000000 4.665505 5.433356 5.383774 3.943612 5.452624 2.501137 6.237292 2.788694 0.000000 6.189749 6.905621 6.855204 2.841953 6.906132 1.469860 7.333558 4.313046 1.524490 0.000000 2.824424 4.085350 3.066391 5.457381 3.888597 4.361764 4.670854 1.405350 2.460404 3.854747 0.000000 2.824386 3.181373 4.103863 6.378320 3.621905 4.866078 5.809426 1.403185 2.462801 3.857119 2.477410 0.000000 4.135057 5.226385 4.464899 4.094550 5.044836 3.003904 5.408644 2.408765 1.419259 2.553447 1.410477 2.840885 0.000000 4.135343 4.563195 5.224458 5.245583 4.845311 3.688412 6.407801 2.406620 1.418228 2.553021 2.837563 1.412367 2.449770 0.000000 2.893037 4.075897 3.235837 9.210709 1.422259 7.566140 2.455391 3.730164 5.941656 7.328647 4.159516 4.581120 5.294169 5.628620 0.000000 3.822476 4.855968 3.747299 10.424860 2.509124 8.870689 2.846578 4.983667 7.293479 8.684963 5.333501 5.916121 6.535450 7.014813 1.422787 0.000000 3.591053 4.981288 3.851093 8.300133 2.446578 6.601327 1.359187 3.738970 5.363266 6.602184 3.788728 4.576368 4.664260 5.317536 1.426592 2.440620 0.000000 7.882868 8.898079 8.167391 1.268241 8.498231 1.391899 7.856971 6.089953 3.589069 2.501042 5.153344 6.033089 3.776201 4.895563 8.551708 9.782976 7.531736 0.000000 5.002770 6.185327 4.675530 10.756580 3.770375 9.250654 2.449027 5.940155 7.982931 9.276491 6.016695 6.942663 7.108893 7.900525 2.439795 1.409821 2.771763 10.051585 0.000000 8.818236 9.971743 9.011335 2.452625 9.205836 2.467939 7.955697 7.109177 4.812822 3.855155 6.093631 7.158732 4.822040 6.097940 9.053658 10.206237 7.873959 1.524511 10.277996 0.000000 5.363405 6.740236 5.062706 9.921941 4.200042 8.410942 1.369099 5.864280 7.481026 8.635033 5.692210 6.852812 6.578550 7.595180 2.781396 2.432131 2.332589 9.136726 1.414894 9.205420 0.000000 6.652403 7.182809 7.518303 3.570938 7.244409 2.125174 7.923229 4.806465 2.168387 1.106994 4.625675 4.041994 3.457937 2.633104 7.788736 9.187123 7.117301 3.204428 9.848320 4.452431 9.244324 0.000000 6.644218 7.298704 7.168431 2.299590 7.608998 2.057989 8.104985 4.804257 2.175597 1.108121 4.244279 4.435733 2.939187 3.202942 8.055416 9.373081 7.387325 2.494410 9.975511 4.007203 9.364738 1.786284 0.000000 2.929402 4.371594 2.574548 5.937640 4.008868 5.068258 4.337822 2.174911 3.463239 4.747694 1.094748 3.458138 2.196263 3.931802 3.999472 4.964380 3.651608 5.673507 5.510897 6.469549 5.199638 5.606720 5.045360 0.000000 2.935942 2.764868 4.442077 7.371117 3.545016 5.812958 6.301706 2.175964 3.463463 4.747122 3.460373 1.094246 3.934838 2.195832 4.739071 6.012596 4.986743 7.027838 7.170458 8.156517 7.249108 4.744851 5.324164 4.346700 0.000000 4.997144 6.187391 5.049548 3.434595 5.881660 2.766897 5.652786 3.407267 2.177616 2.750526 2.172809 3.935872 1.095031 3.440191 5.929361 7.080128 5.145832 3.161958 7.476892 4.092635 6.805774 3.811042 2.938181 2.533717 5.029819 0.000000 4.995084 5.171521 6.207112 5.561045 5.571796 3.976494 7.268921 3.403550 2.180949 2.756105 3.933792 2.170775 3.443559 1.096234 6.448226 7.847108 6.164001 5.221097 8.769200 6.442215 8.473735 2.376563 3.399262 5.027989 2.526002 4.345759 0.000000 2.393817 2.693740 3.355853 10.011604 1.040857 8.364956 4.500597 3.766089 6.313448 7.781838 4.761963 4.262107 5.960641 5.574875 2.064686 2.640891 3.331242 9.476054 4.027970 10.224004 4.745020 8.064792 8.454804 4.851343 3.955414 6.827795 6.218448 0.000000 6.924583 7.932304 7.497275 3.231139 7.131188 1.021101 6.555567 5.162251 2.846939 2.154938 4.516683 4.939219 3.306561 3.855606 7.203112 8.502800 6.144165 2.092766 8.815521 2.597850 7.909175 2.555653 2.986204 5.209316 5.836958 3.169045 4.127600 8.112053 0.000000 3.947495 4.671816 3.871977 11.204958 2.774523 9.688102 3.942980 5.414857 7.929669 9.377355 5.930222 6.301243 7.214841 7.520543 2.189698 1.096585 3.442774 10.626808 2.185906 11.138657 3.435930 9.845214 10.025424 5.571372 6.247225 7.826931 8.317050 2.484888 9.371183 0.000000 3.546798 4.902422 4.072151 7.402916 2.659947 5.592788 2.095898 3.163056 4.398221 5.583854 3.188288 3.820297 3.847194 4.379802 2.186275 3.437763 1.096045 6.598504 3.867334 6.999409 3.314501 6.057206 6.422998 3.326465 4.336186 4.389749 5.196380 3.665309 5.117171 4.357118 0.000000 5.860690 6.946525 5.395775 11.757200 4.683247 10.307403 3.426804 6.938009 9.046285 10.346558 7.010828 7.965593 8.133772 8.962005 3.442441 2.184828 3.865310 11.069303 1.094360 11.256983 2.180563 10.934070 11.022829 6.433464 8.153216 8.467090 9.834344 4.775056 9.876181 2.536356 4.960541 0.000000 6.402637 7.811543 5.986503 10.360379 5.293600 8.926563 2.093447 6.818400 8.240466 9.297885 6.506124 7.821200 7.290114 8.472909 3.876302 3.434527 3.305404 9.545165 2.190032 9.451915 1.095486 9.942982 10.016167 5.951015 8.272130 7.384518 9.355358 5.831824 8.390305 4.358136 4.182229 2.527895 0.000000 9.822660 10.914468 10.062744 2.792798 10.215534 3.168535 9.004779 8.070463 5.622930 4.467797 7.105024 8.010662 5.787440 6.855814 10.102878 11.274700 8.921629 2.154445 11.349691 1.103960 10.261552 4.889475 4.516205 7.524901 8.974256 5.093324 7.067596 11.226349 3.331290 12.206644 8.022612 12.331041 10.487466 0.000000 8.963972 10.210532 8.956611 2.740666 9.420728 3.221938 7.920943 7.352167 5.293925 4.522476 6.192290 7.595853 5.017413 6.654832 9.154964 10.213834 7.962245 2.153568 10.188992 1.103088 9.089180 5.275970 4.552947 6.388066 8.641576 4.115374 7.132794 10.445557 3.409747 11.156478 7.189583 11.116685 9.255758 1.775393 0.000000 8.637393 9.833470 8.905475 3.367729 8.787665 2.579865 7.327292 6.983167 4.847338 4.049599 6.044826 7.022196 4.870058 6.026981 8.561974 9.703858 7.312284 2.211547 9.718604 1.103679 8.591976 4.555169 4.476263 6.432866 7.980273 4.261442 6.367629 9.814919 2.259884 10.675370 6.437560 10.698762 8.807047 1.795466 1.796307 0.000000 C14H15N3O3S 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 0 290.2330999999998 AuxInfo=1/0/N:20,19,16,13,14,11,12,21,10,17,18,9,15,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:36SO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;;s6s9;s8;s8;s9s11;s9s12;s5;s15;s7s15;s4s6;s16;s18;s7s19;s10;s10;s11;s12;s13;s14;s5;s6;s16;s17;s19;s21;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4184910 0.1379370 0.1125259 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= 12880 NPrTT= 65465 LenC2= 10712 LenP2D= 33258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.35677029515 -1328.44698475780 -0.090214462657 -1326.13312049972 2.313864258087 -1328.55172694083 -2.418606441113 -1328.46611199733 0.085614943494 -1329.01151159938 -0.545399602050 -1329.03170317458 -0.020191575191 -1329.04574006899 -0.014036894414 -1329.05277893929 -0.007038870303 -1329.05341356750 -0.000634628209 -1329.05350368503 -0.000090117525 -1329.05352717529 -0.000023490266 -1329.05354660023 -0.000019424936 -1329.05355249574 -0.000005895516 -1329.05363295876 -0.000080463019 -1329.05363295618 0.000000002583 -1329.05363254296 0.000000413221 -1329.05363478924 -0.000002246277 -1329.05363530867 -0.000000519433 -1329.05363533138 -0.000000022710 -1329.05363533354 -0.000000002157 -1329.05363533370 -0.000000000168 -1329.05363533379 -0.000000000086 -1329.05363533378 0.000000000006 -1329.05363533 24 1.323577425312e+03 -6.525538084996e+03 2.168265750295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 720000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 7.69D+02 1.45D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.37D+02 3.48D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.52D+00 1.97D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-03 2.50D-03. 93 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.38D-07 3.56D-05. 13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.33D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.47D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.976 10.443 240.465 3.303 16.271 144.162 464.300 4.583 543.259 2.523 51.414 354.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3650.400S 2018-02-27T15:27:16.000+01:00 -88.30065 -18.78030 -18.77841 -18.74143 -14.04742 -14.04324 -14.01660 -10.01393 -9.97247 -9.97186 -9.95656 -9.95352 -9.95333 -9.95041 -9.94765 -9.94583 -9.94430 -9.94081 -9.93763 -9.93620 -9.91302 -7.89245 -5.91255 -5.91044 -5.90933 -0.98146 -0.95613 -0.89186 -0.88630 -0.85993 -0.84872 -0.81878 -0.74481 -0.73959 -0.71375 -0.69957 -0.69255 -0.65931 -0.61969 -0.59424 -0.58749 -0.57930 -0.55240 -0.54932 -0.50362 -0.49159 -0.47555 -0.47007 -0.46075 -0.45064 -0.44000 -0.43426 -0.42961 -0.42237 -0.41238 -0.41030 -0.40425 -0.40097 -0.38379 -0.37720 -0.37396 -0.36916 -0.35996 -0.35652 -0.35246 -0.34493 -0.33636 -0.32048 -0.29641 -0.27679 -0.27084 -0.26509 -0.26256 -0.25958 -0.25387 -0.24845 -0.23053 -0.22561 -0.21405 -0.21313 -0.12870 -0.09020 -0.07830 -0.07101 -0.05474 -0.03345 -0.02975 -0.00853 0.00677 0.04121 0.05286 0.06348 0.07494 0.08198 0.09002 0.09070 0.10245 0.11736 0.11905 0.12333 0.12696 0.12937 0.13043 0.13285 0.14595 0.14813 0.15132 0.16168 0.17058 0.17418 0.17724 0.18813 0.19788 0.21160 0.23167 0.23610 0.23875 0.24571 0.24975 0.25328 0.25826 0.26379 0.27723 0.27790 0.28223 0.28989 0.30425 0.30837 0.31224 0.31795 0.32326 0.32789 0.33348 0.33887 0.34760 0.35037 0.36267 0.36779 0.37168 0.37329 0.37898 0.38210 0.38582 0.39228 0.39332 0.39472 0.39932 0.40805 0.41672 0.42974 0.44213 0.45231 0.45527 0.47456 0.47890 0.48211 0.49932 0.52436 0.53052 0.55245 0.56576 0.56828 0.58377 0.58793 0.59093 0.59514 0.60328 0.60885 0.62177 0.62373 0.63435 0.64227 0.64962 0.66475 0.68224 0.69410 0.71737 0.74094 0.74977 0.75528 0.77097 0.77442 0.79175 0.79545 0.81017 0.81733 0.81957 0.85175 0.85755 0.86499 0.87542 0.90623 0.91819 0.92713 0.93595 0.94297 0.96184 0.98080 0.98741 1.01135 1.02356 1.03344 1.04505 1.05752 1.07240 1.10160 1.10414 1.11276 1.16548 1.17637 1.18293 1.21760 1.24441 1.26346 1.31143 1.36703 1.38169 1.40487 1.41376 1.44062 1.47377 1.58914 1.66049 5.06099 5.07954 5.13129 7.40291 22.27312 22.29061 22.38498 22.47676 22.50250 22.54524 22.56059 22.58617 22.59592 22.60768 22.63003 22.68794 22.69967 22.75155 31.45068 31.48980 31.50241 41.41675 41.42981 41.53675 191.64693 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 S O O O 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 0.912193 -0.525955 -0.510583 -0.265793 -0.541025 -0.373831 -0.002625 -0.072174 0.515234 -0.519876 -0.238363 -0.225132 -0.354120 -0.429410 0.347893 -0.266392 -0.391891 0.265707 -0.155217 -0.770672 -0.322007 0.233301 0.277780 0.294222 0.283446 0.265142 0.247589 0.296992 0.304197 0.245508 0.263150 0.236158 0.248243 0.257055 0.258209 0.213047 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 S O O O N N N C C C C C C C C C C C C C C 0.912193 -0.525955 -0.510583 -0.265793 -0.244033 -0.069634 -0.002625 -0.072174 0.515234 -0.008795 0.055859 0.058314 -0.088978 -0.181821 0.347893 -0.020883 -0.128742 0.265707 0.080941 -0.042361 -0.073764 0.00000 1.12892428e-01 1.34687660e+00 -1.79545446e+00 2.80975839e+02 1.04431410e+01 2.40465383e+02 3.30326667e+00 1.62706177e+01 1.44161922e+02 -8.4992 -5.7800 -0.3791 -0.0014 -0.0007 0.0004 6.6530 10.8867 22.6986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4046 10.5175 22.4575 28.5872 41.5113 55.6208 68.3030 72.6182 90.0149 120.9525 148.1591 176.2101 184.4983 194.5653 218.4212 272.7442 294.1735 308.5758 322.5712 362.9578 388.9590 393.4575 402.3877 406.4017 432.6081 473.2954 512.8261 518.6719 558.8895 572.6231 603.4543 608.9636 615.5426 622.6062 635.8594 709.2147 721.7452 792.4042 804.6964 809.5436 823.3286 842.8910 852.4777 863.1462 863.8804 914.3236 935.9193 947.0806 965.9628 979.4453 982.6281 987.3093 993.6450 998.9034 1022.6910 1026.7408 1041.8645 1051.4494 1091.3622 1110.0223 1117.1278 1182.6595 1195.2559 1209.7461 1218.1186 1231.2967 1233.0879 1253.8573 1296.6765 1320.0943 1335.7903 1345.0686 1387.8746 1389.8993 1407.0797 1422.6330 1449.4485 1449.7167 1461.9355 1466.1402 1474.0283 1483.8393 1546.9731 1567.8117 1593.3060 1595.0893 1620.1966 2981.3814 2997.1510 3034.6838 3096.8656 3103.7028 3133.0691 3135.2942 3140.4940 3142.7509 3147.5168 3164.9150 3167.8762 3170.0138 3337.9154 3556.6070 5.7725 5.1057 5.5495 4.2802 4.1726 4.0911 4.8647 1.2696 4.9051 6.2362 5.2772 6.4100 8.8445 8.4567 5.3161 6.4239 3.6532 5.5520 3.5574 5.3153 4.8733 3.6435 4.0557 2.8524 4.1401 3.8905 4.2971 3.4890 1.9396 6.6216 3.9570 1.6759 7.4549 5.1354 4.9871 1.8355 3.6495 4.0979 4.3344 3.4718 3.0342 1.5148 1.3462 2.7901 1.4157 1.3865 1.9800 4.4093 1.3642 1.6614 1.4038 1.4075 4.9543 3.5932 2.3065 3.0328 1.6488 2.4836 3.5236 1.5713 1.3858 1.1222 1.3184 2.8648 1.5402 1.2346 2.1038 1.9109 1.2722 5.9881 1.2496 1.5795 1.5532 2.9646 2.3661 2.1047 1.9635 1.0948 1.2889 1.2199 1.6281 1.7382 5.2867 5.7898 6.3922 6.7611 6.2474 1.0588 1.0363 1.1021 1.0994 1.0993 1.0884 1.0897 1.0909 1.0931 1.0884 1.0960 1.0968 1.1002 1.0748 1.0781 0.0001 0.0003 0.0016 0.0021 0.0042 0.0075 0.0134 0.0039 0.0234 0.0538 0.0683 0.1173 0.1774 0.1886 0.1494 0.2816 0.1863 0.3115 0.2181 0.4126 0.4344 0.3323 0.3869 0.2776 0.4565 0.5135 0.6658 0.5530 0.3570 1.2792 0.8490 0.3662 1.6642 1.1729 1.1880 0.5440 1.1201 1.5160 1.6536 1.3405 1.2118 0.6341 0.5764 1.2247 0.6225 0.6829 1.0219 2.3302 0.7500 0.9391 0.7986 0.8084 2.8820 2.1124 1.4213 1.8837 1.0545 1.6177 2.4727 1.1407 1.0190 0.9248 1.1098 2.4702 1.3465 1.1028 1.8847 1.7700 1.2602 6.1482 1.3137 1.6837 1.7627 3.3743 2.7601 2.5097 2.4305 1.3557 1.6230 1.5450 2.0842 2.2549 7.4542 8.3849 9.5609 10.1354 9.6623 5.5450 5.4847 5.9802 6.2124 6.2391 6.2945 6.3112 6.3391 6.3613 6.3530 6.4682 6.4851 6.5140 7.0558 8.0352 1.9937 4.5125 4.2055 1.4252 0.9679 4.2351 2.3684 1.0581 4.7863 3.6081 5.8926 1.1532 8.8336 0.0432 2.3381 12.0366 10.7342 24.5415 4.6138 3.1829 14.6805 10.8690 7.8517 0.3824 76.1079 97.7418 9.0238 42.2759 56.4741 3.5385 4.1603 62.5223 1.7511 5.5003 37.3635 32.3873 0.6311 15.4389 38.4607 85.8310 18.3974 24.2052 6.6401 14.8404 89.1810 3.3336 16.8479 37.9221 0.1802 4.8526 0.8258 1.5537 1.4863 4.6233 19.5491 0.1538 14.1518 34.3378 7.8355 15.9063 6.8393 9.4965 3.7780 3.6130 5.3605 1.9480 1.2312 158.9698 4.7528 2.3539 1.4587 11.8563 44.3048 28.2922 21.0402 19.2244 23.6654 21.5844 95.0346 32.9797 0.3747 150.1999 6.1884 3.7314 13.4117 4.8591 182.4633 39.0479 9.5639 30.4991 14.0714 11.9328 1.2444 10.4866 22.3210 5.3849 2.9515 0.6550 7.7703 24.6825 15.3413 14.8553 16 8 8 8 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 0.03 -0.06 0.01 0.03 -0.06 0.00 0.03 -0.08 0.02 0.08 0.06 0.00 0.04 -0.05 0.03 0.09 0.07 0.01 -0.20 -0.06 -0.16 0.04 -0.03 0.01 0.05 0.03 -0.01 0.06 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