Gaussian 09 GINC-KIMIK2026 CBGUSER 000211225 EM64L-G09RevD.01 20-Nov-2017 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 314.25119999999976 0 1 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21762.inp" -scrdir="/scratch/" chk=000211225.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211225 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 17 23 8 20 9 21 10 22 13 13 14 26 11 12 13 9 10 11 12 24 25 15 16 18 27 19 28 18 19 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.7584 1.8107 1.391 1.4596 1.3801 1.4552 1.366 1.4525 1.2114 1.4127 1.4296 1.0247 1.3966 1.3919 1.5077 1.4137 1.4126 1.4027 1.4124 1.0902 1.0899 1.4067 1.413 1.3952 1.0956 1.3946 1.0868 1.397 1.3973 1.0922 1.092 1.0958 1.0928 1.0943 1.0959 1.0938 1.0959 1.0965 1.093 1.0959 1.0947 1.0974 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 17 8 9 10 13 13 14 11 11 12 2 2 9 3 3 8 4 4 8 7 7 9 7 7 10 5 5 6 6 6 15 14 14 18 14 14 19 1 1 18 15 15 17 16 16 17 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 40 40 41 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 20 21 22 14 26 26 12 13 13 9 10 10 8 11 11 8 12 12 9 24 24 10 25 25 6 7 7 15 16 16 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 102.6303 112.6365 115.9836 118.8626 126.1885 117.9956 115.8157 121.7903 118.6528 119.5559 121.3132 119.908 118.7352 123.8725 114.8375 121.1094 127.6819 112.027 120.286 118.7447 121.7671 119.4794 119.2501 121.9503 118.7783 123.4827 124.1189 112.3979 122.3941 117.1651 120.4408 119.4205 120.4787 120.1006 119.4802 120.8684 119.6515 119.9893 118.992 120.9454 119.9492 119.5076 120.5428 119.763 119.7354 120.5014 110.1356 109.8329 102.1568 110.9773 111.653 111.7512 101.9325 108.4589 111.6145 111.3718 111.7832 111.2874 101.5382 109.5215 110.6415 111.8449 111.9469 110.9718 111.7658 107.5785 111.7343 108.4556 108.7087 108.492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 20 20 8 8 8 21 21 9 9 9 22 22 10 10 10 14 14 26 26 13 13 26 26 12 12 13 13 11 11 13 13 11 11 12 12 2 2 10 10 2 2 9 9 3 3 8 8 4 4 8 8 6 6 16 16 6 6 15 15 14 14 27 27 14 14 28 28 1 1 19 19 1 1 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 23 23 23 8 8 20 20 20 9 9 21 21 21 10 10 22 22 22 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 40 41 42 9 10 31 32 33 8 11 34 35 36 8 12 37 38 39 5 7 5 7 15 16 15 16 9 24 9 24 10 25 10 25 5 6 5 6 3 11 3 11 4 12 4 12 7 24 7 24 7 25 7 25 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 81.5736 -101.5097 -61.067 179.982 61.0048 -72.4466 109.9874 59.0608 -63.4586 177.8118 -53.6041 131.2437 169.9366 -72.4691 50.4835 1.2994 -177.866 170.9712 -70.6492 51.9898 -0.1793 179.5546 179.9938 -0.2722 -0.9378 179.1074 178.8923 -1.0625 1.5123 -179.571 -178.1236 0.7932 -2.2031 179.4998 177.4296 -0.8676 71.0948 -108.6372 -108.5493 71.7187 4.5456 179.4064 -177.8606 -2.9998 0.8069 179.9109 -176.8216 2.2824 176.4386 -2.5034 1.1394 -177.8026 179.4889 -2.1595 0.2539 178.6054 -179.871 -0.0535 0.0824 179.8999 -179.8767 0.1272 0.1675 -179.8285 -0.2975 179.4912 179.8844 -0.327 -0.2009 179.9524 179.7952 -0.0515 177.1224 -2.664 0.267 -179.5194 -176.9004 2.9451 -0.0142 179.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 252 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 12580 LenP2D= 38934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00220 0.00265 0.00332 0.00586 0.00758 0.00880 0.01091 0.01316 0.01423 0.01555 0.01768 0.01877 0.01895 0.01923 0.01961 0.01983 0.02033 0.02050 0.02088 0.02092 0.02097 0.02106 0.02124 0.02140 0.02155 0.02226 0.02487 0.02834 0.03587 0.04786 0.09539 0.09828 0.10020 0.10142 0.10380 0.10437 0.10616 0.10661 0.12904 0.15216 0.15465 0.15599 0.15736 0.15874 0.15973 0.15989 0.16001 0.16003 0.16012 0.16019 0.16044 0.16117 0.16133 0.16164 0.16290 0.16653 0.17419 0.19832 0.21889 0.21986 0.22856 0.23038 0.23368 0.23484 0.23888 0.24058 0.24251 0.24656 0.24863 0.25105 0.25183 0.25403 0.26623 0.27818 0.28497 0.31510 0.32138 0.32931 0.33855 0.33981 0.34031 0.34100 0.34153 0.34184 0.34246 0.34292 0.34310 0.34319 0.34450 0.34467 0.34575 0.34603 0.34796 0.34827 0.34931 0.35186 0.37242 0.37400 0.38569 0.39630 0.40987 0.41343 0.41513 0.43134 0.43690 0.43984 0.44434 0.44968 0.45185 0.45382 0.46070 0.46568 0.46862 0.47426 0.48504 0.51295 0.54998 0.64548 0.90286 RFO step: Lambda=-1.78909268D-08. 1 2 0.00102284 0.00000051 0.00000031 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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.48772 3.57922 2.66893 2.81055 2.66884 2.80144 2.65418 2.79857 2.39994 2.64067 2.68624 1.93120 2.67501 2.67874 2.84986 2.69595 2.69196 2.65635 2.67035 2.06608 2.07065 2.68806 2.68730 2.66474 2.06173 2.66184 2.07481 2.67298 2.67399 2.07027 2.06838 2.08633 2.08818 2.07949 2.07928 2.09041 2.08749 2.07945 2.08195 2.09205 2.07973 2.08171 2.07949 1.74168 1.98864 2.00895 2.05122 2.24490 2.03016 2.00765 2.08394 2.03992 2.15930 2.11964 2.08700 2.07653 2.11138 2.06353 2.10609 2.15398 2.03299 2.09185 2.09889 2.08961 2.09468 2.10746 2.14755 2.02606 2.15096 2.11930 2.01281 2.15265 2.04620 2.08433 2.08394 2.08315 2.11596 2.10435 2.09403 2.08478 2.11130 2.08941 2.08173 2.11561 2.08129 2.08618 2.09630 2.09845 2.08844 1.92722 1.91533 1.83881 1.92584 1.93144 1.92350 1.83691 1.91863 1.93790 1.91764 1.93035 1.92088 1.82978 1.93665 1.91993 1.93559 1.91756 1.92249 1.91965 1.85400 1.92076 1.91711 1.92808 1.92293 1.27382 -1.90961 -1.01792 -3.09169 1.11020 -1.16140 1.97321 1.02089 -1.10581 3.10691 -1.12101 2.09106 3.11290 -1.10611 1.02364 0.93616 -2.30617 -3.13866 -1.04806 1.08376 0.06355 -3.09387 -3.04301 0.08276 -0.00678 3.13794 3.10016 -0.03831 0.00699 -3.14055 -3.12794 0.00771 -0.02072 -3.08976 3.11373 0.04468 0.31440 -2.81168 -2.82021 0.33689 0.00139 3.07079 -3.13327 -0.06387 -0.04736 -3.08497 3.08743 0.04981 3.10697 -0.02866 0.03563 -3.10000 -3.05277 0.02112 -0.00812 3.06577 -3.13782 -0.01337 0.00058 3.12503 -3.13468 -0.00143 0.00991 -3.14003 -0.01279 3.11301 -3.13692 -0.01111 -0.00833 3.13142 3.14156 -0.00187 3.11435 -0.01141 0.01441 -3.11135 -3.10421 0.03922 -0.00374 3.13969 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -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 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 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0.00003 -0.00005 0.00002 0.00001 0.00010 -0.00010 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00011 0.00010 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00003 0.00007 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00007 -0.00001 0.00022 -0.00018 -0.00005 0.00008 0.00004 -0.00001 0.00001 -0.00002 -0.00010 0.00192 0.00206 -0.00032 -0.00040 -0.00030 0.00027 0.00021 0.00073 0.00078 0.00078 0.00023 0.00028 -0.00032 -0.00033 -0.00034 -0.00060 -0.00064 -0.00002 0.00025 0.00022 -0.00006 -0.00001 -0.00011 -0.00006 -0.00024 -0.00026 -0.00019 -0.00022 0.00008 0.00007 -0.00004 -0.00005 -0.00005 -0.00005 0.00008 0.00007 -0.00077 -0.00082 -0.00089 -0.00095 -0.00010 -0.00015 -0.00003 -0.00008 0.00013 0.00018 0.00006 0.00012 -0.00006 -0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00005 0.00000 0.00006 0.00009 0.00000 0.00003 0.00007 0.00015 0.00002 0.00011 0.00010 0.00007 -0.00004 -0.00007 -0.00016 -0.00024 -0.00003 -0.00011 3.48778 3.57917 2.66897 2.81065 2.66878 2.80145 2.65426 2.79861 2.39995 2.64064 2.68627 1.93120 2.67506 2.67869 2.84986 2.69601 2.69190 2.65634 2.67040 2.06608 2.07066 2.68804 2.68732 2.66476 2.06173 2.66185 2.07481 2.67298 2.67399 2.07026 2.06838 2.08633 2.08818 2.07949 2.07929 2.09041 2.08749 2.07943 2.08189 2.09213 2.07974 2.08172 2.07951 1.74156 1.98859 2.00905 2.05121 2.24486 2.03022 2.00763 2.08392 2.03987 2.15937 2.11961 2.08702 2.07654 2.11141 2.06354 2.10605 2.15409 2.03286 2.09186 2.09892 2.08956 2.09469 2.10746 2.14765 2.02596 2.15095 2.11933 2.01279 2.15263 2.04618 2.08437 2.08392 2.08314 2.11599 2.10434 2.09402 2.08480 2.11119 2.08950 2.08175 2.11560 2.08135 2.08612 2.09628 2.09846 2.08844 1.92719 1.91533 1.83876 1.92581 1.93152 1.92352 1.83694 1.91861 1.93793 1.91763 1.93033 1.92088 1.82973 1.93672 1.91992 1.93580 1.91738 1.92244 1.91972 1.85404 1.92075 1.91713 1.92806 1.92284 1.27574 -1.90755 -1.01825 -3.09209 1.10989 -1.16113 1.97342 1.02162 -1.10503 3.10769 -1.12078 2.09134 3.11258 -1.10644 1.02330 0.93556 -2.30682 -3.13868 -1.04781 1.08398 0.06349 -3.09388 -3.04312 0.08270 -0.00701 3.13767 3.09997 -0.03853 0.00707 -3.14048 -3.12798 0.00766 -0.02076 -3.08981 3.11380 0.04475 0.31363 -2.81251 -2.82110 0.33595 0.00129 3.07064 -3.13330 -0.06395 -0.04723 -3.08479 3.08749 0.04993 3.10691 -0.02871 0.03561 -3.10000 -3.05279 0.02112 -0.00818 3.06573 -3.13787 -0.01336 0.00056 3.12507 -3.13470 -0.00140 0.00987 -3.14003 -0.01273 3.11310 -3.13691 -0.01108 -0.00826 3.13157 3.14159 -0.00176 3.11445 -0.01134 0.01437 -3.11141 -3.10437 0.03898 -0.00376 3.13958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003848 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637134e-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 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 17 23 8 20 9 21 10 22 13 13 14 26 11 12 13 9 10 11 12 24 25 15 16 18 27 19 28 18 19 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.8456 1.894 1.4123 1.4873 1.4123 1.4825 1.4045 1.4809 1.27 1.3974 1.4215 1.0219 1.4156 1.4175 1.5081 1.4266 1.4245 1.4057 1.4131 1.0933 1.0957 1.4225 1.4221 1.4101 1.091 1.4086 1.0979 1.4145 1.415 1.0955 1.0945 1.104 1.105 1.1004 1.1003 1.1062 1.1047 1.1004 1.1017 1.1071 1.1005 1.1016 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 17 8 9 10 13 13 14 11 11 12 2 2 9 3 3 8 4 4 8 7 7 9 7 7 10 5 5 6 6 6 15 14 14 18 14 14 19 1 1 18 15 15 17 16 16 17 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 40 40 41 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 20 21 22 14 26 26 12 13 13 9 10 10 8 11 11 8 12 12 9 24 24 10 25 25 6 7 7 15 16 16 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 99.7908 113.9406 115.1043 117.5262 128.6232 116.3196 115.0301 119.4012 116.8785 123.7191 121.4461 119.5761 118.9765 120.9733 118.2317 120.6699 123.4137 116.4818 119.8539 120.2573 119.7256 120.0162 120.7483 123.0458 116.0849 123.2412 121.4272 115.3252 123.3375 117.2388 119.4235 119.4012 119.3556 121.2357 120.5703 119.9788 119.4491 120.9687 119.7143 119.2742 121.2152 119.2493 119.5294 120.1089 120.2322 119.6588 110.4216 109.7402 105.3559 110.3426 110.6635 110.2082 105.2473 109.9295 111.0336 109.8727 110.6008 110.0585 104.8384 110.9618 110.0039 110.901 109.8678 110.1506 109.9877 106.2266 110.0513 109.8425 110.4709 110.176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 17 17 17 20 20 8 8 8 21 21 9 9 9 22 22 10 10 10 14 14 26 26 13 13 26 26 12 12 13 13 11 11 13 13 11 11 12 12 2 2 10 10 2 2 9 9 3 3 8 8 4 4 8 8 6 6 16 16 6 6 15 15 14 14 27 27 14 14 28 28 1 1 19 19 1 1 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 23 23 23 8 8 20 20 20 9 9 21 21 21 10 10 22 22 22 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 40 41 42 9 10 31 32 33 8 11 34 35 36 8 12 37 38 39 5 7 5 7 15 16 15 16 9 24 9 24 10 25 10 25 5 6 5 6 3 11 3 11 4 12 4 12 7 24 7 24 7 25 7 25 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 72.9847 -109.4124 -58.3227 -177.1408 63.6096 -66.5433 113.0566 58.4928 -63.3582 178.0131 -64.2293 119.8087 178.3558 -63.3753 58.6503 53.6381 -132.1339 -179.8321 -60.0494 62.095 3.6411 -177.2654 -174.3517 4.7418 -0.3884 179.7906 177.626 -2.195 0.4002 -179.9402 -179.2178 0.4417 -1.1871 -177.0302 178.4033 2.5602 18.0139 -161.0976 -161.586 19.3025 0.0794 175.943 -179.5229 -3.6593 -2.7134 -176.7559 176.8965 2.854 178.0163 -1.6423 2.0415 -177.6171 -174.9109 1.21 -0.4653 175.6556 -179.7841 -0.7661 0.0331 179.0511 -179.6039 -0.082 0.5679 -179.9103 -0.733 178.3623 -179.732 -0.6367 -0.4772 179.4172 179.9984 -0.1072 178.4391 -0.6537 0.8257 -178.2671 -177.8579 2.247 -0.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 314.25119999999976 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74099 1.22744 0.97660 1.00873 1.06682 0.85315 1.79127 1.80360 1.80343 0.21200 0.21024 0.21010 0.61012 0.76549 0.76554 0.30452 0.72197 0.69814 1.13228 0.85944 0.93535 0.91894 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0.05413 -0.07954 1.17432 0.81405 0.75158 0.54197 0.93471 0.82085 0.88568 0.02838 0.19525 0.17430 1.17431 0.81408 0.74853 0.53289 0.92773 0.83777 0.87772 0.13487 0.22447 0.17030 1.17431 0.81402 0.74205 0.60580 0.87154 0.85858 0.90132 -0.02141 0.19545 0.12683 1.17439 0.81397 0.75526 0.52697 0.92820 0.81502 0.87474 -0.03007 0.20410 0.15752 1.17440 0.81401 0.75674 0.50845 0.92518 0.81222 0.88098 -0.01473 0.18085 0.17213 1.17435 0.81424 0.74945 0.68742 0.84321 0.94796 0.85309 0.13748 0.18753 0.14016 1.17432 0.81427 0.74864 0.69290 0.88692 0.99277 0.77203 0.16594 0.19486 0.09918 1.17434 0.81422 0.75366 0.68043 0.73777 0.93253 0.97404 0.06988 0.17232 0.19462 1.17421 0.81436 0.72358 0.80722 0.93497 0.90092 0.89532 0.23286 0.20247 0.19494 0.51087 0.20972 0.51196 0.20740 0.49311 0.18666 0.50289 0.18724 0.51943 0.24922 0.51523 0.23016 0.51521 0.22793 0.51433 0.22494 0.51808 0.25805 0.51687 0.24983 0.51625 0.25341 0.51777 0.25591 0.51191 0.22571 0.51667 0.25614 0.52024 0.26229 0.51270 0.23931 0.51076 0.22535 0.50820 0.23337 0.51044 0.22582 5.1073 -3.3845 2.0414 6.4581 -118.4697 -144.1943 -140.7365 7.0106 7.9854 1.7851 15.9971 -9.7274 -6.2697 7.0106 7.9854 1.7851 420.9890 -44.1389 25.7161 91.7476 -100.4847 -72.3152 68.0535 -9.8617 10.9526 29.3549 -15805.9908 -1531.1846 -762.1388 1030.9995 336.8350 471.8351 -77.4202 -180.2641 -74.0208 -3077.1408 -2844.8984 -387.7842 -16.5737 -39.7550 216.8075 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 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.639146 0.000000 11.966518 2.890271 0.000000 10.912015 2.896169 4.958617 0.000000 7.066914 6.470037 5.072045 6.070460 0.000000 6.106255 6.538625 6.108185 5.149009 2.347593 0.000000 8.501547 4.258308 3.721799 3.708908 2.425793 2.455577 0.000000 11.258149 1.412337 2.470558 2.491096 5.092275 5.153444 2.847009 0.000000 10.886708 2.476348 1.412290 3.768437 4.237131 4.883545 2.446430 1.426633 0.000000 10.351408 2.451536 3.758074 1.404531 4.871296 4.327976 2.460578 1.424523 2.456343 0.000000 9.574277 3.757264 2.418406 4.235236 2.839656 3.707641 1.415556 2.461116 1.405682 2.835099 0.000000 8.952139 3.741335 4.231416 2.395740 3.705948 2.922722 1.417528 2.455641 2.819842 1.413090 2.446087 0.000000 7.106499 5.763755 4.906863 4.973272 1.269995 1.397384 1.508078 4.353075 3.797586 3.867473 2.491658 2.580135 0.000000 4.686822 7.958535 7.415630 6.454146 2.982035 1.421498 3.833973 6.572534 6.248879 5.723441 5.001107 4.314739 2.540299 0.000000 4.165715 8.814532 7.859402 7.605287 2.902683 2.503305 4.564004 7.405689 6.852177 6.738006 5.493464 5.338742 3.077009 1.422460 0.000000 4.144634 8.707311 8.514604 6.820770 4.381559 2.427620 4.847860 7.378831 7.264458 6.342151 6.127163 4.989390 3.771194 1.422057 2.456238 0.000000 1.845621 10.795182 10.160763 9.127671 5.339439 4.261578 6.659921 9.412818 9.055003 8.520612 7.757766 7.117290 5.282389 2.841691 2.461013 2.446653 0.000000 2.844949 10.199815 9.258273 8.854984 4.263078 3.771454 5.959230 8.793395 8.260862 8.068374 6.900695 6.658549 4.482280 2.445658 1.410118 2.813337 1.414479 0.000000 2.827999 10.109492 9.820368 8.196359 5.379653 3.729978 6.182173 8.773214 8.607004 7.745040 7.416057 6.386625 4.987289 2.458431 2.837403 1.408585 1.415016 2.441405 0.000000 13.409503 1.487277 3.115054 3.859611 6.999271 7.367125 5.019351 2.431346 3.103272 3.477725 4.371961 4.649790 6.461046 8.758885 9.491800 9.601468 11.571154 10.883333 10.978744 0.000000 12.872379 3.088004 1.482461 5.456724 6.169506 7.018862 4.718046 3.094126 2.443112 4.412129 3.508886 5.070188 5.928262 8.334627 8.850367 9.347431 11.075268 10.232336 10.666723 3.550814 0.000000 11.991836 2.961072 5.434823 1.480938 7.239284 6.282921 4.826202 3.089243 4.449393 2.467482 5.160771 3.598137 6.138215 7.581667 8.781831 7.851962 10.227455 10.018190 9.220914 4.103099 5.546358 0.000000 1.894043 13.110900 12.455814 11.366381 7.482630 6.735055 9.009073 11.746271 11.386512 10.839594 10.077837 9.450262 7.617471 5.374450 4.721436 5.001062 2.860525 3.466125 3.840629 13.707322 13.518769 12.580177 0.000000 9.485845 4.641298 2.637705 5.327907 2.511046 4.014709 2.175767 3.450709 2.170003 3.928397 1.093324 3.437018 2.668991 5.129811 5.347102 6.387908 7.725390 6.720200 7.574266 5.108675 3.724933 6.234387 9.983538 0.000000 8.396893 4.583159 5.324831 2.536040 4.098426 2.693418 2.214504 3.420606 3.913457 2.135211 3.459889 1.095740 2.872321 3.934929 5.124765 4.345948 6.600684 6.333940 5.728795 5.483892 6.138174 3.770890 8.874991 4.372479 0.000000 6.563125 6.184905 6.186609 4.469369 3.223239 1.021946 2.537007 4.865113 4.863914 3.843277 3.898015 2.496749 2.064797 2.072265 3.378627 2.527847 4.752064 4.517689 3.933763 7.130778 6.987846 5.526892 7.258251 4.433709 2.012209 0.000000 5.029777 8.507578 7.250512 7.641310 2.186240 2.748766 4.281970 7.104219 6.377034 6.628854 4.980899 5.287334 2.787069 2.176081 1.091021 3.442049 3.453826 2.185025 3.928341 9.083755 8.293497 8.841753 5.439954 4.659488 5.285206 3.750238 0.000000 4.997940 8.319015 8.470253 6.200518 4.893512 2.639896 4.813849 7.064448 7.150102 5.906396 6.163125 4.654365 4.034356 2.188163 3.452871 1.097941 3.437922 3.911262 2.170324 9.292960 9.220697 7.135611 5.860437 6.594085 3.866040 2.289871 4.351037 0.000000 2.971569 10.924253 9.753278 9.755939 4.697142 4.664111 6.669651 9.515127 8.862638 8.894247 7.471295 7.498279 5.163916 3.436108 2.167552 3.908635 2.174505 1.095539 3.433290 11.534524 10.754077 10.942967 3.364919 7.149579 7.260911 5.491069 2.511296 5.006527 0.000000 2.944904 10.771028 10.684960 8.667749 6.416546 4.602594 7.018592 9.479229 9.428385 8.364052 8.301333 7.061523 5.927827 3.450692 3.931929 2.175933 2.175562 3.433305 1.094538 11.688705 11.481585 9.614445 4.012896 8.532783 6.299155 4.622573 5.022877 2.499517 4.337106 0.000000 13.379574 2.139338 2.435823 4.625789 6.676555 7.393585 4.970280 2.705889 2.830935 3.949121 4.068965 4.915179 6.328996 8.757457 9.343223 9.730297 11.549652 10.744412 11.081121 1.104037 3.034152 4.998885 13.658526 4.604612 5.857251 7.302661 8.819342 9.539362 11.308863 11.867297 0.000000 13.125034 2.131488 3.791392 3.618788 6.940581 7.200036 4.992290 2.732479 3.512591 3.414427 4.569682 4.503360 6.367904 8.550113 9.295637 9.350320 11.306245 10.656282 10.702816 1.105018 4.490370 4.119037 13.295654 5.357291 5.203436 6.957007 8.929749 9.035907 11.320620 11.390590 1.813332 0.000000 14.444953 2.071165 3.899487 4.478580 8.071243 8.381280 6.047292 3.325812 4.058995 4.324139 5.388674 5.596101 7.511957 9.783901 10.554434 10.579153 12.604333 11.945765 11.967592 1.100421 3.996052 4.400954 14.766307 6.107906 6.384518 8.087376 10.161560 10.214388 12.611909 12.643578 1.813078 1.808888 0.000000 13.691470 3.887050 2.065507 6.447444 6.855516 7.933563 5.630917 4.053081 3.331417 5.421902 4.326285 6.074986 6.765725 9.214627 9.623175 10.290796 11.913407 10.995376 11.584544 4.013624 1.100309 6.522527 14.298249 4.349512 7.156709 7.976517 8.982729 10.221009 11.442767 12.434735 3.302439 4.986304 4.313497 0.000000 12.414306 3.751805 2.130568 5.722443 5.941627 6.727102 4.632721 3.502136 2.751409 4.622852 3.497294 5.087960 5.706890 7.983171 8.487698 8.967833 10.650882 9.831861 10.252229 4.484209 1.106196 5.773829 13.193722 3.611574 6.121200 6.705698 7.962449 8.858900 10.350984 11.056330 4.058762 5.374941 4.959933 1.806059 0.000000 13.322340 2.407393 2.143236 4.955151 6.790470 7.337195 5.016540 2.835917 2.732705 4.139881 4.000449 5.059145 6.367053 8.708113 9.369204 9.608773 11.502802 10.759234 10.970910 3.019176 1.104650 4.813446 13.976689 4.459838 6.067782 7.157801 8.906268 9.359144 11.362161 11.717770 2.807366 4.045381 3.267776 1.812804 1.811667 0.000000 12.394125 3.853623 6.456454 2.058816 8.055675 6.920063 5.679279 4.077209 5.465396 3.339103 6.133622 4.353885 6.913034 8.144179 9.399756 8.271335 10.677339 10.576331 9.594686 4.794238 6.596005 1.100398 12.925868 7.220511 4.304555 6.099125 9.540871 7.471868 11.537664 9.891779 5.778817 4.646956 4.976488 7.541704 6.860911 5.820496 0.000000 12.812980 2.256931 4.973254 2.138770 7.582252 6.932321 5.162431 2.862389 4.230340 2.775212 5.201420 4.108976 6.587203 8.290834 9.407952 8.692333 11.017340 10.700826 10.083057 3.348091 4.936433 1.101719 13.384499 6.231327 4.512512 6.272819 9.355743 8.046167 11.575064 10.540981 4.287541 3.551518 3.467207 5.825867 5.298287 4.077597 1.813743 0.000000 11.673690 3.492790 5.620584 2.130835 7.177374 6.085189 4.822436 3.425871 4.615869 2.777517 5.204497 3.671022 6.045283 7.342224 8.578295 7.540101 9.934635 9.780160 8.892697 4.828805 5.573448 1.107064 12.418941 6.235860 3.810093 5.277654 8.692152 6.787677 10.724508 9.250414 5.612465 4.996534 5.144818 6.602322 5.590426 4.886833 1.806789 1.810995 0.000000 2.494718 12.789910 11.954685 11.235778 6.937004 6.519200 8.653995 11.417632 10.959503 10.609650 9.626199 9.220607 7.228841 5.212222 4.336323 5.135293 3.013197 3.139194 4.171908 13.303731 13.069192 12.504159 1.100544 9.446403 8.746144 7.166230 4.873314 6.090284 2.793609 4.596175 13.179064 12.897754 14.381568 13.791778 12.777334 13.586808 12.909869 13.243210 12.391464 0.000000 2.442741 14.211658 13.528802 12.450872 8.528640 7.818713 10.101426 12.845670 12.473971 11.937192 11.156404 10.547612 8.699089 6.444471 5.759957 6.022665 3.820736 4.450939 4.787792 14.806250 14.586359 13.654264 1.101595 11.034572 9.962922 8.333237 6.445557 6.851782 4.215737 4.818883 14.749984 14.389693 15.866333 15.355641 14.243654 15.058015 13.983468 14.470178 13.479182 1.802149 0.000000 2.495503 12.803531 12.371373 10.899385 7.539101 6.577721 8.836245 11.475307 11.236477 10.487034 9.986504 9.131835 7.532995 5.288983 4.870340 4.780155 3.064024 3.805577 3.692136 13.381577 13.460536 12.123798 1.100420 10.001182 8.468339 6.997778 5.656949 5.511762 3.953799 3.741678 13.405392 12.903419 14.422792 14.276244 13.194699 13.845629 12.389674 12.963329 12.014340 1.808097 1.805723 0.000000 0.6339950 0.0741001 0.0686177 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 12516 LenP2D= 38528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 252 252 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1411.10252752600 -1411.08815986103 0.014367664976 -1411.33345858299 -0.245298721956 -1411.35676872039 -0.023310137403 -1411.47292293706 -0.116154216675 -1411.47612352270 -0.003200585636 -1411.47722093028 -0.001097407578 -1411.47739406252 -0.000173132238 -1411.47740572968 -0.000011667161 -1411.47747156153 -0.000065831849 -1411.47747142561 0.000000135919 -1411.47747187975 -0.000000454146 -1411.47747201647 -0.000000136714 -1411.47747204287 -0.000000026400 -1411.47747204506 -0.000000002196 -1411.47747204517 -0.000000000109 -1411.47747204518 -0.000000000004 -1411.47747205 17 1.406926324576e+03 -7.178760655609e+03 2.427139387362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00937575e+00 -1.33156564e+00 8.03136114e-01 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033199954 0.024651335 0.022509966 0.007295679 -0.000414437 0.007739817 0.007541681 0.006213148 -0.006143145 0.001340729 -0.009835775 -0.002625201 -0.014770442 0.044677187 -0.059291421 -0.004879905 0.001602888 -0.003609923 -0.015799127 0.003858743 -0.001772379 -0.012014853 -0.002624544 0.002549546 -0.015796325 0.004363135 -0.007005455 -0.018713641 0.005876635 -0.001173106 0.003580370 0.002561070 -0.001566342 0.002178048 0.000049591 0.001137472 0.012253425 -0.044613674 0.060826866 0.017896544 -0.005991345 0.004705517 0.005823708 0.008649277 -0.014034841 0.002929512 0.000484868 -0.000755655 0.007050879 -0.002097536 -0.002683142 0.002661892 0.002340259 -0.004790281 0.002777048 -0.006457184 0.008683067 0.008204804 -0.001772478 0.007460885 0.007269277 0.009655061 0.000868505 -0.003468765 -0.014250053 0.001746062 -0.007830814 -0.016245312 -0.017107663 0.000560851 0.001745929 0.000475834 -0.000435127 -0.002446346 -0.000613870 0.002343702 0.001923362 -0.002535761 -0.001019119 -0.002630172 0.003932787 0.004353781 -0.003528470 0.004298290 -0.001928239 0.001191371 -0.000134737 -0.002476359 0.000154294 0.000492123 0.001910290 0.005895870 -0.002653000 0.000790067 -0.001567384 -0.008969386 0.008121602 0.002505768 -0.005269769 0.005006942 0.000595431 0.007885011 -0.001345132 -0.000575920 0.008739714 0.002627852 -0.002715994 0.002879039 0.007058356 -0.004456217 -0.000150623 0.008132904 -0.001552690 -0.002777934 0.003789177 -0.002691207 0.001432108 0.001828996 0.001448300 -0.004812401 -0.003073899 0.000933689 0.000436718 0.001423585 -0.004910472 0.001676709 0.060826866 0.011993764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.50623595725 -1411.50625990070 -0.000023943457 -1411.50626001974 -0.000000119038 -1411.50626013957 -0.000000119830 -1411.50626018658 -0.000000047010 -1411.50626019097 -0.000000004391 -1411.50626019116 -0.000000000191 -1411.50626019120 -0.000000000030 -1411.50626019116 0.000000000038 -1411.50626019 9 1.405563673228e+03 -7.119115101573e+03 2.398170509727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.075424 -18.798538 -18.791809 -18.790245 -18.741606 -14.049401 -10.013196 -9.978718 -9.976259 -9.974195 -9.961532 -9.951695 -9.947740 -9.945206 -9.933688 -9.931750 -9.923749 -9.916779 -9.914757 -9.914043 -9.913317 -9.911250 -9.904279 -7.676223 -5.699838 -5.694996 -5.684617 -0.981755 -0.964140 -0.955768 -0.953155 -0.869997 -0.792596 -0.781294 -0.721824 -0.703553 -0.699554 -0.683649 -0.669109 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74104 1.22735 0.97777 1.00823 1.07345 0.87061 1.79034 1.81310 1.79175 0.21248 0.20896 0.21232 0.59233 0.88365 0.60965 0.37562 0.97305 0.46346 1.13232 0.85943 0.93750 0.92162 1.00433 1.31700 1.10704 0.23176 0.45370 0.34409 1.13234 0.85941 0.94101 0.91741 1.12967 1.17745 1.11779 0.29531 0.38057 0.35002 1.13232 0.85942 0.94197 0.90640 1.22947 1.02022 1.17924 0.37573 0.24503 0.39986 1.13251 0.85919 0.97164 0.86767 1.30948 1.03690 1.03205 0.43713 0.24144 0.37570 1.15913 0.83110 0.82125 0.76199 0.96963 1.01262 1.14006 0.14675 0.20185 0.43589 1.17434 0.81388 0.75102 0.47209 0.89749 0.91987 0.79321 -0.07776 -0.34829 0.23725 1.17438 0.81391 0.75987 0.35703 0.76877 0.92670 0.85385 -0.01565 0.08211 0.23095 1.17442 0.81387 0.76497 0.34861 0.87804 0.83530 0.82698 -0.09604 -0.05700 0.21951 1.17443 0.81387 0.76579 0.35431 0.94146 0.77561 0.81999 -0.08159 -0.00287 0.20449 1.17433 0.81394 0.74722 0.60632 0.90202 0.96143 0.76614 0.15026 0.21287 0.21801 1.17431 0.81397 0.74350 0.59389 0.91039 0.92804 0.79639 0.21100 0.07874 0.25870 1.17451 0.81396 0.78701 0.26110 0.89959 0.83943 0.75456 0.10786 0.08269 0.16255 1.17440 0.81411 0.76635 0.30822 0.80867 0.94090 0.81930 -0.11976 -0.17435 0.15978 1.17435 0.81406 0.75281 0.54921 0.92420 0.92043 0.77963 0.03642 0.15884 0.22733 1.17434 0.81410 0.74717 0.55005 0.92141 0.89965 0.80656 0.13790 0.14312 0.25245 1.17443 0.81405 0.73917 0.63366 0.83535 0.91291 0.81912 0.00873 0.07088 0.22364 1.17442 0.81402 0.75520 0.53652 0.92053 0.91588 0.76699 -0.04225 0.12764 0.22600 1.17442 0.81405 0.75644 0.52531 0.91611 0.91466 0.77293 -0.02095 0.14343 0.22200 1.17438 0.81429 0.74737 0.69999 0.89613 0.96691 0.75978 0.17190 0.19012 0.10384 1.17438 0.81431 0.74699 0.69657 0.86530 0.98283 0.77803 0.15809 0.19884 0.11139 1.17438 0.81430 0.74845 0.69372 0.86643 0.92147 0.83857 0.14734 0.17831 0.14028 1.17430 0.81438 0.72366 0.81336 0.93935 0.95305 0.78973 0.23302 0.25676 0.14252 0.50468 0.19737 0.51269 0.25310 0.49764 0.18507 0.50452 0.18360 0.51516 0.26324 0.51380 0.23830 0.51369 0.23203 0.50900 0.23051 0.51210 0.25287 0.51398 0.25627 0.51372 0.25250 0.51249 0.26154 0.50975 0.24024 0.51384 0.25412 0.50784 0.22765 0.51277 0.27277 0.50829 0.22766 0.50683 0.23965 0.50773 0.22675 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 39 40 41 42 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.174849 -0.308797 -0.300969 -0.289668 -0.263721 -0.480279 0.366901 0.048087 0.291354 0.234525 -0.552545 -0.508942 0.116740 0.502372 -0.337294 -0.446744 -0.231934 -0.194942 -0.218400 -0.524710 -0.526732 -0.523255 -0.840131 0.297951 0.234205 0.317289 0.311882 0.221599 0.247901 0.254279 0.260493 0.235029 0.229749 0.233778 0.225965 0.250009 0.232048 0.264509 0.214456 0.264056 0.253517 0.265518 0.00000 1.78850650e+00 -1.27822250e+00 2.63936824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5459 -3.2489 0.6709 5.6277 -122.4702 -141.1051 -140.3375 2.4212 15.5665 -1.8546 12.1674 -6.4675 -5.6999 2.4212 15.5665 -1.8546 412.0363 -26.6847 -21.7873 75.1286 0.4770 -110.2324 83.6280 0.1780 19.7788 18.4725 -16555.6325 -1773.2384 -525.0382 207.0594 652.1441 113.4264 6.7531 -143.2892 46.9382 -3068.2357 -2877.7209 -383.2102 1.8414 38.0982 73.1615 0 -1411.5062602 5.812E-9 1.25E-5 9.0461502,-4.808421,-4.2377291,1.8001181,11.5732814,-1.378834 C01 [X(C17H19N1O4S1)] 1.7885065 -1.2782225 0.2639368 @ -0.000014289 0.000005147 -0.000014209 -0.000000632 -0.000009903 0.000022662 -0.000027938 -0.000015583 0.000010088 -0.000024813 -0.000039209 -0.000012040 -0.000001915 0.000005684 -0.000003670 0.000019947 0.000002677 -0.000003747 -0.000005916 -0.000025513 -0.000005698 -0.000019315 -0.000030065 -0.000001572 0.000020770 0.000032731 -0.000009942 0.000029563 0.000043798 0.000015247 0.000016011 0.000000726 -0.000007736 -0.000024409 0.000016446 0.000001359 -0.000005444 -0.000002171 0.000001129 -0.000011190 0.000010693 0.000002234 0.000008339 -0.000000147 -0.000001211 0.000000966 -0.000000420 0.000003051 0.000007399 0.000002271 0.000002620 -0.000000820 0.000003796 -0.000000806 -0.000001003 0.000002140 -0.000001031 0.000019490 0.000004021 -0.000022397 0.000010846 -0.000000560 -0.000018030 0.000045576 0.000008803 -0.000011508 0.000011959 0.000009739 0.000031391 -0.000000669 -0.000000922 -0.000005071 0.000002405 -0.000007079 0.000003634 -0.000001334 -0.000001038 0.000001940 0.000001976 0.000000380 -0.000002783 -0.000000591 0.000002841 0.000003600 -0.000000577 0.000000774 -0.000001876 -0.000000811 0.000004486 0.000006559 -0.000004909 -0.000004886 -0.000003445 -0.000004526 -0.000000206 -0.000001015 -0.000005580 -0.000011598 0.000001558 0.000003614 -0.000002051 -0.000005544 0.000000995 0.000003272 -0.000005045 0.000000599 0.000000453 -0.000000074 -0.000016407 0.000000951 0.000011382 -0.000012394 -0.000000632 0.000010473 -0.000007290 -0.000004563 0.000017459 -0.000001821 -0.000001526 -0.000006304 -0.000002506 -0.000001652 -0.000001582 -0.000003359 -0.000002108 -0.000000048 314.25119999999976 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000211225 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.25119999999976 0 1 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000211225-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211225 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000102 0.000027 0.094594 0.026510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.484069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.8746334585 276 640 276 88 88 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 42 42 42 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 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.639147 0.000000 11.966519 2.890270 0.000000 10.912015 2.896169 4.958616 0.000000 7.066914 6.470037 5.072046 6.070460 0.000000 6.106255 6.538624 6.108185 5.149009 2.347592 0.000000 8.501547 4.258308 3.721800 3.708908 2.425793 2.455576 0.000000 11.258149 1.412337 2.470557 2.491096 5.092275 5.153444 2.847009 0.000000 10.886708 2.476347 1.412290 3.768436 4.237131 4.883544 2.446429 1.426633 0.000000 10.351409 2.451537 3.758074 1.404531 4.871295 4.327975 2.460578 1.424522 2.456342 0.000000 9.574277 3.757264 2.418406 4.235236 2.839656 3.707640 1.415556 2.461116 1.405682 2.835099 0.000000 8.952140 3.741335 4.231416 2.395739 3.705949 2.922723 1.417528 2.455641 2.819842 1.413090 2.446088 0.000000 7.106499 5.763755 4.906863 4.973271 1.269995 1.397383 1.508078 4.353074 3.797586 3.867473 2.491657 2.580135 0.000000 4.686822 7.958535 7.415630 6.454146 2.982035 1.421498 3.833973 6.572534 6.248879 5.723441 5.001106 4.314740 2.540299 0.000000 4.165716 8.814533 7.859403 7.605288 2.902683 2.503305 4.564004 7.405689 6.852177 6.738006 5.493464 5.338743 3.077009 1.422461 0.000000 4.144635 8.707311 8.514604 6.820770 4.381558 2.427620 4.847860 7.378831 7.264457 6.342151 6.127163 4.989391 3.771194 1.422057 2.456238 0.000000 1.845621 10.795182 10.160764 9.127671 5.339439 4.261579 6.659922 9.412818 9.055003 8.520612 7.757766 7.117291 5.282389 2.841691 2.461013 2.446653 0.000000 2.844948 10.199816 9.258274 8.854984 4.263078 3.771455 5.959230 8.793395 8.260862 8.068374 6.900695 6.658550 4.482281 2.445658 1.410118 2.813337 1.414479 0.000000 2.827999 10.109492 9.820369 8.196359 5.379653 3.729979 6.182174 8.773215 8.607004 7.745041 7.416057 6.386626 4.987289 2.458431 2.837403 1.408586 1.415016 2.441405 0.000000 13.409503 1.487277 3.115053 3.859611 6.999271 7.367125 5.019351 2.431345 3.103272 3.477725 4.371961 4.649789 6.461046 8.758885 9.491800 9.601468 11.571154 10.883333 10.978744 0.000000 12.872380 3.088004 1.482461 5.456725 6.169506 7.018863 4.718046 3.094126 2.443113 4.412129 3.508887 5.070189 5.928262 8.334628 8.850368 9.347432 11.075269 10.232337 10.666724 3.550814 0.000000 11.991837 2.961072 5.434823 1.480937 7.239285 6.282921 4.826202 3.089243 4.449393 2.467483 5.160771 3.598137 6.138215 7.581667 8.781832 7.851962 10.227455 10.018190 9.220914 4.103099 5.546358 0.000000 1.894043 13.110901 12.455815 11.366382 7.482631 6.735056 9.009074 11.746272 11.386512 10.839595 10.077838 9.450263 7.617472 5.374451 4.721436 5.001063 2.860525 3.466125 3.840629 13.707322 13.518770 12.580178 0.000000 9.485845 4.641298 2.637705 5.327907 2.511046 4.014708 2.175768 3.450710 2.170004 3.928397 1.093324 3.437018 2.668991 5.129811 5.347102 6.387908 7.725390 6.720200 7.574266 5.108676 3.724934 6.234388 9.983539 0.000000 8.396893 4.583160 5.324831 2.536040 4.098425 2.693418 2.214503 3.420607 3.913457 2.135211 3.459889 1.095740 2.872320 3.934929 5.124765 4.345947 6.600683 6.333940 5.728795 5.483892 6.138175 3.770890 8.874991 4.372479 0.000000 6.563125 6.184906 6.186609 4.469369 3.223238 1.021947 2.537007 4.865114 4.863914 3.843277 3.898015 2.496750 2.064797 2.072265 3.378627 2.527846 4.752064 4.517690 3.933763 7.130778 6.987847 5.526892 7.258251 4.433709 2.012209 0.000000 5.029778 8.507578 7.250512 7.641310 2.186239 2.748766 4.281970 7.104219 6.377033 6.628854 4.980899 5.287335 2.787069 2.176081 1.091021 3.442049 3.453826 2.185026 3.928341 9.083755 8.293497 8.841754 5.439955 4.659488 5.285206 3.750238 0.000000 4.997941 8.319015 8.470253 6.200518 4.893512 2.639896 4.813848 7.064447 7.150101 5.906396 6.163124 4.654365 4.034356 2.188163 3.452872 1.097941 3.437922 3.911263 2.170324 9.292959 9.220697 7.135611 5.860438 6.594084 3.866039 2.289870 4.351037 0.000000 2.971569 10.924253 9.753278 9.755939 4.697142 4.664111 6.669652 9.515128 8.862638 8.894247 7.471295 7.498280 5.163917 3.436108 2.167552 3.908635 2.174505 1.095539 3.433291 11.534524 10.754078 10.942967 3.364919 7.149579 7.260911 5.491069 2.511296 5.006527 0.000000 2.944904 10.771028 10.684961 8.667750 6.416546 4.602594 7.018592 9.479229 9.428384 8.364052 8.301333 7.061523 5.927827 3.450692 3.931929 2.175933 2.175562 3.433305 1.094538 11.688705 11.481586 9.614445 4.012896 8.532783 6.299155 4.622573 5.022878 2.499518 4.337106 0.000000 13.379574 2.139338 2.435822 4.625788 6.676555 7.393584 4.970279 2.705889 2.830935 3.949120 4.068965 4.915178 6.328995 8.757456 9.343223 9.730296 11.549651 10.744412 11.081121 1.104037 3.034152 4.998884 13.658526 4.604612 5.857251 7.302661 8.819342 9.539361 11.308863 11.867297 0.000000 13.125034 2.131488 3.791392 3.618788 6.940581 7.200035 4.992290 2.732479 3.512591 3.414427 4.569682 4.503359 6.367903 8.550113 9.295637 9.350320 11.306245 10.656283 10.702816 1.105019 4.490371 4.119036 13.295654 5.357291 5.203436 6.957008 8.929749 9.035907 11.320621 11.390590 1.813332 0.000000 14.444953 2.071165 3.899486 4.478579 8.071243 8.381279 6.047292 3.325812 4.058995 4.324138 5.388674 5.596100 7.511957 9.783901 10.554433 10.579152 12.604333 11.945765 11.967592 1.100420 3.996053 4.400954 14.766307 6.107906 6.384518 8.087376 10.161560 10.214387 12.611909 12.643578 1.813078 1.808887 0.000000 13.691470 3.887050 2.065506 6.447443 6.855516 7.933563 5.630917 4.053081 3.331417 5.421901 4.326285 6.074986 6.765725 9.214627 9.623176 10.290796 11.913407 10.995376 11.584544 4.013624 1.100308 6.522527 14.298249 4.349512 7.156709 7.976518 8.982729 10.221008 11.442767 12.434735 3.302439 4.986304 4.313498 0.000000 12.414306 3.751805 2.130568 5.722442 5.941627 6.727102 4.632721 3.502136 2.751409 4.622852 3.497294 5.087960 5.706890 7.983171 8.487698 8.967833 10.650882 9.831861 10.252230 4.484209 1.106197 5.773830 13.193722 3.611574 6.121200 6.705698 7.962449 8.858899 10.350984 11.056330 4.058762 5.374942 4.959934 1.806059 0.000000 13.322341 2.407393 2.143235 4.955150 6.790470 7.337195 5.016540 2.835917 2.732705 4.139881 4.000449 5.059145 6.367053 8.708113 9.369205 9.608773 11.502802 10.759235 10.970911 3.019175 1.104650 4.813447 13.976690 4.459838 6.067782 7.157801 8.906268 9.359144 11.362162 11.717770 2.807365 4.045380 3.267776 1.812804 1.811668 0.000000 12.394125 3.853623 6.456453 2.058816 8.055675 6.920063 5.679278 4.077209 5.465395 3.339104 6.133622 4.353884 6.913033 8.144179 9.399757 8.271335 10.677339 10.576331 9.594686 4.794237 6.596005 1.100398 12.925868 7.220512 4.304555 6.099125 9.540871 7.471868 11.537665 9.891779 5.778817 4.646955 4.976487 7.541705 6.860911 5.820496 0.000000 12.812981 2.256931 4.973254 2.138770 7.582252 6.932321 5.162431 2.862389 4.230340 2.775213 5.201420 4.108976 6.587203 8.290834 9.407953 8.692334 11.017341 10.700827 10.083058 3.348091 4.936434 1.101719 13.384499 6.231327 4.512513 6.272819 9.355744 8.046167 11.575065 10.540981 4.287540 3.551518 3.467206 5.825868 5.298288 4.077597 1.813744 0.000000 11.673691 3.492790 5.620584 2.130835 7.177375 6.085190 4.822436 3.425871 4.615869 2.777518 5.204498 3.671022 6.045284 7.342224 8.578296 7.540102 9.934635 9.780161 8.892698 4.828805 5.573449 1.107064 12.418942 6.235861 3.810094 5.277655 8.692153 6.787677 10.724509 9.250414 5.612465 4.996534 5.144818 6.602322 5.590426 4.886833 1.806789 1.810996 0.000000 2.494718 12.789910 11.954685 11.235778 6.937003 6.519200 8.653995 11.417632 10.959503 10.609650 9.626198 9.220607 7.228841 5.212222 4.336322 5.135293 3.013197 3.139193 4.171907 13.303730 13.069192 12.504159 1.100544 9.446402 8.746143 7.166229 4.873314 6.090284 2.793608 4.596175 13.179063 12.897753 14.381567 13.791778 12.777333 13.586807 12.909869 13.243210 12.391464 0.000000 2.442740 14.211658 13.528802 12.450872 8.528640 7.818714 10.101426 12.845670 12.473970 11.937192 11.156404 10.547612 8.699089 6.444471 5.759957 6.022665 3.820736 4.450938 4.787791 14.806250 14.586359 13.654264 1.101595 11.034572 9.962922 8.333237 6.445557 6.851783 4.215736 4.818883 14.749983 14.389692 15.866333 15.355640 14.243654 15.058015 13.983468 14.470178 13.479182 1.802149 0.000000 2.495503 12.803531 12.371374 10.899385 7.539101 6.577721 8.836245 11.475307 11.236477 10.487034 9.986504 9.131835 7.532995 5.288984 4.870340 4.780155 3.064024 3.805576 3.692136 13.381577 13.460536 12.123798 1.100420 10.001182 8.468339 6.997777 5.656950 5.511762 3.953799 3.741678 13.405391 12.903419 14.422792 14.276244 13.194699 13.845629 12.389673 12.963329 12.014341 1.808097 1.805723 0.000000 C17H19NO4S 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 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:21,22,20,23,15,16,18,19,11,12,7,14,17,9,10,8,13,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:42SOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s7s9;s7s10;s5s6s7;s6;s14;s14;s1;s15s17;s16s17;s2;s3;s4;s1;s11;s12;s6;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6339950 0.0741001 0.0686176 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= 16290 NPrTT= 82349 LenC2= 12516 LenP2D= 38528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1411.13838141493 -1411.03597782676 0.102403588176 -1411.32990713038 -0.293929303618 -1411.37717206845 -0.047264938077 -1411.49948816259 -0.122316094138 -1411.50442243260 -0.004934270008 -1411.50587461436 -0.001452181757 -1411.50613229066 -0.000257676303 -1411.50615495729 -0.000022666634 -1411.50621053941 -0.000055582121 -1411.50620996499 0.000000574420 -1411.50621096306 -0.000000998061 -1411.50621102658 -0.000000063525 -1411.50621105663 -0.000000030052 -1411.50621105784 -0.000000001203 -1411.50621105797 -0.000000000136 -1411.50621105797 0.000000000005 -1411.50621105794 0.000000000023 -1411.50621106 18 1.405563937205e+03 -7.119115675724e+03 2.398170894002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 8.15D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.92D+02 2.06D+00. 126 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.72D-01 6.39D-02. 126 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 3.99D-04 1.79D-03. 96 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.24D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.59D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.66D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.073 -4.567 217.100 -4.849 -8.077 130.552 624.801 -9.068 466.038 -2.257 -32.582 213.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3824.200S 2017-11-20T02:50:36.000+01:00 -88.07542 -18.79853 -18.79181 -18.79024 -18.74160 -14.04940 -10.01319 -9.97871 -9.97625 -9.97419 -9.96153 -9.95169 -9.94774 -9.94520 -9.93368 -9.93175 -9.92374 -9.91678 -9.91476 -9.91404 -9.91331 -9.91125 -9.90428 -7.67622 -5.69983 -5.69499 -5.68461 -0.98175 -0.96414 -0.95576 -0.95315 -0.87000 -0.79259 -0.78129 -0.72182 -0.70355 -0.69955 -0.68365 -0.66911 -0.65364 -0.62871 -0.62738 -0.60241 -0.57503 -0.56673 -0.55397 -0.53646 -0.51825 -0.50049 -0.48312 -0.47211 -0.46298 -0.43971 -0.43378 -0.42659 -0.41911 -0.41187 -0.41020 -0.40606 -0.39568 -0.39405 -0.39283 -0.38831 -0.38365 -0.38141 -0.37554 -0.37254 -0.36962 -0.36041 -0.34899 -0.34157 -0.33870 -0.32274 -0.31444 -0.31103 -0.30978 -0.29384 -0.28342 -0.26668 -0.26579 -0.25148 -0.23265 -0.23257 -0.21824 -0.21261 -0.20418 -0.20244 -0.18453 -0.08449 -0.04733 -0.04404 -0.03842 -0.00013 0.01572 0.02518 0.03053 0.04284 0.04793 0.05019 0.08284 0.09479 0.10061 0.10554 0.10615 0.11315 0.11698 0.12548 0.13711 0.14194 0.14561 0.14823 0.15116 0.15300 0.15786 0.16316 0.16418 0.16853 0.17050 0.17339 0.17576 0.18608 0.18826 0.19452 0.19889 0.21520 0.21743 0.22127 0.22496 0.23050 0.23303 0.24141 0.24899 0.25308 0.25606 0.26101 0.26639 0.27031 0.27446 0.27852 0.28425 0.29152 0.29538 0.29835 0.30850 0.31212 0.31418 0.31889 0.32442 0.33328 0.33552 0.35020 0.35208 0.35708 0.36291 0.37131 0.37300 0.38288 0.38945 0.39349 0.40150 0.40754 0.41473 0.41900 0.42045 0.42570 0.42791 0.43523 0.44419 0.46349 0.46681 0.47202 0.47685 0.48908 0.49277 0.50454 0.51794 0.52326 0.53556 0.56065 0.56423 0.57806 0.58652 0.59346 0.59866 0.61018 0.62366 0.62975 0.63439 0.64924 0.66999 0.67459 0.72464 0.73106 0.74014 0.74692 0.76906 0.77076 0.80102 0.80802 0.82226 0.83377 0.84658 0.84707 0.86706 0.87156 0.89112 0.89775 0.90561 0.92024 0.92215 0.92455 0.94214 0.94758 0.94994 0.96628 0.97480 0.99199 1.00435 1.02375 1.03877 1.05312 1.05702 1.06382 1.07165 1.07972 1.09009 1.09380 1.10045 1.11248 1.11787 1.12656 1.13581 1.15029 1.16175 1.16781 1.17742 1.18568 1.19894 1.21543 1.28066 1.30746 1.35100 1.40220 1.42094 1.47275 1.69797 1.72291 1.73724 1.76486 5.14852 5.17876 5.20784 7.44136 22.25919 22.31681 22.50042 22.50821 22.51942 22.52607 22.52816 22.55314 22.56824 22.56951 22.60655 22.63089 22.65880 22.69423 22.70172 22.77420 22.78249 31.50479 41.53004 41.54645 41.56299 41.56456 191.68835 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 39 40 41 42 S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.174856 -0.308817 -0.300960 -0.289670 -0.263753 -0.480302 0.366912 0.048137 0.291344 0.234478 -0.552571 -0.508941 0.116823 0.502439 -0.337352 -0.446781 -0.231889 -0.194967 -0.218428 -0.524637 -0.526738 -0.523196 -0.840148 0.297959 0.234186 0.317278 0.311905 0.221604 0.247909 0.254294 0.260484 0.235012 0.229722 0.233775 0.225964 0.250010 0.232037 0.264486 0.214447 0.264055 0.253514 0.265520 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 S O O O O N C C C C C C C C C C C C C C C C C 0.174856 -0.308817 -0.300960 -0.289670 -0.263753 -0.163024 0.366912 0.048137 0.291344 0.234478 -0.254612 -0.274755 0.116823 0.502439 -0.025447 -0.225176 -0.231889 0.052942 0.035866 0.200582 0.183010 0.187774 -0.057059 0.00000 1.82457806e+00 1.24373885e+00 -1.63008573e-01 4.15072654e+02 -4.56707884e+00 2.17100233e+02 -4.84888554e+00 -8.07732349e+00 1.30552195e+02 -10.9768 -4.0482 -0.0008 0.0003 0.0008 3.0473 16.8733 21.6373 28.4500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2936 21.5158 28.4172 41.9157 57.6956 59.6909 70.8076 77.8496 95.1744 104.4610 123.8442 125.6767 137.2715 153.6051 156.9749 158.3064 174.5224 196.1951 209.2493 229.1623 248.7202 265.5489 286.0451 320.2057 329.2425 363.4272 368.7985 378.0948 409.3701 413.3434 428.6746 507.8071 519.6469 525.1658 575.3891 589.0754 622.3194 630.1806 638.7384 642.8527 658.4499 685.2277 721.4135 740.4757 773.3460 778.3232 827.9998 836.5126 862.0802 863.5591 874.2361 898.7683 924.6398 938.0027 950.6661 961.9497 986.2081 989.5521 991.9147 997.2334 1037.5875 1073.3906 1081.6021 1110.1270 1111.7553 1113.7515 1114.1179 1145.0290 1151.2722 1158.1734 1164.3663 1185.3156 1198.1990 1221.8958 1262.7121 1291.2706 1301.3328 1338.5522 1354.7302 1360.7429 1391.7813 1401.4691 1416.3505 1434.4217 1436.5984 1444.2538 1452.1637 1457.9723 1458.4838 1459.7380 1462.7871 1475.8601 1479.4794 1483.1898 1485.5928 1500.6451 1559.9170 1584.0461 1600.6043 1604.6200 1606.8194 2975.5224 2976.7580 2982.7424 3008.7636 3073.7473 3084.3484 3085.3854 3111.8103 3124.8271 3126.6936 3129.8244 3132.3579 3133.5225 3139.3661 3144.3183 3159.0323 3177.1819 3195.9787 3534.2477 4.6973 3.9452 4.0925 4.1917 4.0569 2.4147 4.7827 3.2484 2.8861 3.0238 1.5841 2.3658 1.5775 1.6895 1.4440 1.2478 3.8856 4.0411 3.7449 5.0254 5.3633 6.9951 5.5005 4.3504 7.0307 5.5180 5.3532 6.6162 4.5545 4.2957 6.4895 5.4573 5.2181 2.9732 4.8991 4.5307 6.4266 5.9065 1.4001 5.9548 4.5581 5.9610 3.5875 4.3617 4.5301 6.7303 1.4326 4.7535 1.4131 2.9138 2.8205 8.0870 1.5431 9.1356 1.3489 1.1737 1.2790 7.2507 1.3279 3.9914 6.3293 2.6213 2.2926 1.2439 1.2371 1.2533 1.3559 1.6355 1.3870 1.4765 2.9156 1.1149 1.9221 1.6751 1.9070 1.5383 4.5614 1.1322 4.9944 6.4030 3.0413 4.0570 1.3099 1.2624 1.4086 1.0580 1.4065 1.0848 1.1705 1.0556 1.3375 1.0673 2.4035 1.0579 1.0579 2.5072 7.5548 6.0296 6.4609 4.4156 6.8287 1.0312 1.0335 1.0295 1.0278 1.1039 1.0997 1.1047 1.0896 1.1028 1.1037 1.1046 1.1055 1.1042 1.0910 1.0911 1.0950 1.0922 1.0947 1.0757 0.0007 0.0011 0.0019 0.0043 0.0080 0.0051 0.0141 0.0116 0.0154 0.0194 0.0143 0.0220 0.0175 0.0235 0.0210 0.0184 0.0697 0.0916 0.0966 0.1555 0.1955 0.2906 0.2652 0.2628 0.4490 0.4294 0.4290 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