Gaussian 09 GINC-KIMIK2023 CBGUSER 000207907 EM64L-G09RevD.01 13-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 347.25630319999976 0 1 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26224.inp" -scrdir="/scratch/" chk=000207907.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 000207907 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 32 19 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 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 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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 5 6 8 22 23 11 14 11 14 15 39 40 10 11 12 13 14 26 27 16 17 28 29 30 18 19 20 31 21 32 23 33 24 34 25 35 25 36 23 24 37 38 1.4439 1.452 1.7176 1.7214 1.328 1.2014 1.2011 1.4506 1.451 1.4381 1.0171 1.0176 1.5483 1.5523 1.5197 1.5313 1.509 1.1088 1.1131 1.4 1.4065 1.1018 1.0965 1.0977 1.4064 1.4132 1.3994 1.0932 1.3957 1.0888 1.3942 1.0965 1.3905 1.0959 1.3964 1.0902 1.3994 1.0895 1.3934 1.4043 1.1003 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 5 5 5 6 6 8 11 11 14 1 1 39 10 10 10 11 11 12 9 9 9 14 14 26 3 3 7 9 9 16 9 9 9 28 28 29 4 4 7 7 7 18 12 12 20 12 12 21 15 15 23 15 15 24 16 16 25 17 17 25 1 1 23 2 2 18 19 19 22 20 20 21 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 22 8 22 22 14 15 15 39 40 40 11 12 13 12 13 13 14 26 27 26 27 27 7 9 9 16 17 17 28 29 30 29 30 30 7 10 10 18 19 19 20 31 31 21 32 32 23 33 33 24 34 34 25 35 35 25 36 36 23 24 24 18 22 22 22 37 37 21 38 38 120.3556 106.3928 110.7557 105.8859 107.9481 104.2165 111.0742 124.5282 124.3969 118.2652 118.4113 109.3645 103.8116 111.474 112.0489 113.094 106.5009 109.7289 108.0084 112.3683 112.0905 110.4712 109.0942 104.7745 123.4635 127.7841 108.7138 122.3762 118.3718 119.2299 110.9326 112.5677 111.476 107.3843 106.578 107.6115 124.5571 127.4701 107.9723 119.9975 120.1029 119.8996 120.2151 121.0605 118.7187 120.3622 120.3311 119.3053 117.7571 121.8336 120.4066 120.2261 120.7547 119.0159 120.3802 119.5407 120.0789 120.1794 119.8823 119.9381 122.8283 119.8867 117.2842 118.3296 117.8645 123.8059 121.0263 119.6257 119.3479 119.6207 120.2459 120.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 6 6 22 22 5 5 6 6 8 8 14 14 15 15 11 11 15 15 11 11 14 14 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 9 9 26 26 27 27 9 9 17 17 9 9 16 16 7 7 19 19 7 7 18 18 12 12 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 24 24 1 1 23 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 39 40 39 40 39 40 23 24 23 24 23 24 3 9 3 9 4 10 4 10 18 19 18 19 14 26 27 14 26 27 14 26 27 3 7 3 7 3 7 16 17 16 17 16 17 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 20 31 20 31 21 32 21 32 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 2 22 2 22 22 37 22 37 21 38 21 38 20 38 20 38 2 18 2 18 19 37 19 37 131.3542 -4.6068 2.1994 -133.7616 -111.5423 112.4967 48.6614 -131.0098 -177.6416 2.6872 -65.3774 114.9514 -179.9875 -2.0908 0.3275 178.2241 178.0946 -2.1752 -2.2198 177.5104 14.935 -165.0793 -164.7088 15.2769 -6.5176 -128.6213 113.692 -128.5744 109.3218 -8.3649 108.0102 -14.0935 -131.7802 -176.9346 5.2857 -55.9606 126.2597 64.6406 -113.1391 131.323 -50.402 14.7951 -166.9298 -103.9524 74.3226 -174.5224 -54.1651 66.8728 -61.6544 58.7029 179.7408 61.0861 -178.5566 -57.5187 -174.7199 5.5601 -51.4561 128.8239 63.2071 -116.5129 179.5015 0.38 1.2407 -177.8808 -179.5078 0.0435 -1.1772 178.3741 179.8405 -0.7559 -0.1452 179.2584 -179.7594 -0.4232 0.2263 179.5626 -0.4646 179.7021 178.6773 -1.156 0.3324 -179.7992 -179.2235 0.6449 179.878 -0.1085 0.4655 -179.521 -0.0563 179.9338 -179.404 0.5861 -0.3912 179.8602 179.4412 -0.3074 0.4558 -179.7953 -179.4126 0.3363 0.6067 -179.4067 -179.714 0.2726 179.5044 -0.4858 -0.1847 179.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 13656 LenP2D= 42628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00296 0.00352 0.00495 0.00630 0.00803 0.01087 0.01322 0.01545 0.01797 0.01831 0.01915 0.01988 0.02051 0.02058 0.02077 0.02093 0.02103 0.02110 0.02113 0.02119 0.02124 0.02126 0.02131 0.02133 0.02163 0.02274 0.02531 0.03226 0.04125 0.05091 0.05366 0.05536 0.05747 0.05983 0.08142 0.08905 0.09696 0.10238 0.11522 0.12588 0.12829 0.13946 0.15911 0.15964 0.15971 0.15999 0.16000 0.16001 0.16006 0.16015 0.16016 0.16030 0.16089 0.16150 0.17320 0.18434 0.18903 0.21977 0.22005 0.22225 0.22846 0.23395 0.23683 0.24187 0.24683 0.24797 0.24936 0.25013 0.25045 0.25439 0.26658 0.27147 0.27623 0.29440 0.30392 0.31000 0.32256 0.32730 0.33515 0.33672 0.33925 0.33990 0.34017 0.34139 0.34313 0.34801 0.34885 0.34922 0.34985 0.35367 0.36350 0.38127 0.40535 0.40866 0.41575 0.41617 0.42199 0.43714 0.44446 0.44767 0.45025 0.45561 0.45908 0.45996 0.46252 0.46832 0.49170 0.50192 0.55379 0.58284 0.96648 1.00266 1.04496 RFO step: Lambda=-1.48661937D-07. 1 2 3 0.00148896 0.00000108 0.00000000 0.00000073 0.00000025 0.00000025 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 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.06619 3.07386 3.46176 3.55498 2.65003 2.36493 2.36158 2.71347 2.71302 2.71756 1.95264 1.95201 2.93437 2.92626 2.91626 2.96266 2.87400 2.08294 2.08890 2.68189 2.68402 2.08396 2.09006 2.08563 2.68111 2.68233 2.67024 2.06653 2.66877 2.07160 2.64343 2.06105 2.66240 2.06001 2.67012 2.07061 2.67018 2.07059 2.64771 2.65079 2.06912 2.07017 2.11706 1.93654 1.91599 1.84582 1.85474 1.75840 1.94606 2.16623 2.17049 1.88814 1.90929 1.99022 1.80012 1.98401 1.93297 1.99551 1.84937 1.89644 1.86271 1.98774 1.94956 1.91394 1.87051 1.87611 2.15885 2.22215 1.89918 2.13282 2.07969 2.06751 1.92300 1.94409 1.90793 1.89613 1.89355 1.89829 2.18695 2.21767 1.87818 2.08372 2.09524 2.10422 2.10317 2.08869 2.09132 2.11141 2.10047 2.07127 2.06379 2.13027 2.08890 2.09220 2.09847 2.09235 2.10513 2.08382 2.09423 2.09708 2.08867 2.09744 2.12274 2.05926 2.10105 2.07471 2.08684 2.12151 2.08355 2.12049 2.07910 2.08189 2.10145 2.09984 1.80173 -0.37564 -0.52516 -2.70252 -2.45337 1.65246 0.96740 -2.15674 -2.99717 0.16187 -1.07590 2.08314 -3.12558 -0.06184 -0.01344 3.05030 3.06147 -0.10843 -0.05058 3.06271 0.60448 -2.53623 -2.57031 0.57217 -0.25695 -2.37147 1.78218 -2.42741 1.74125 -0.38828 1.71493 -0.39960 -2.52913 -3.02454 0.19851 -0.86162 2.36143 1.22648 -1.83366 2.64598 -0.58233 0.58510 -2.64320 -1.47639 1.57849 -3.01314 -0.90756 1.19071 -1.07279 1.03279 3.13106 1.07909 -3.09852 -1.00025 -2.93784 0.23270 -0.77699 2.39355 1.25443 -1.85822 3.07701 -0.06960 0.02155 -3.12506 -3.07406 0.05811 -0.01592 3.11625 3.13803 -0.02587 -0.00445 3.11483 -3.13478 -0.01278 0.00771 3.12971 -0.01336 3.13096 3.13326 -0.00561 0.00189 -3.14008 -3.13043 0.01079 3.12085 -0.00376 0.00103 -3.12358 -0.00274 -3.13485 -3.12481 0.02627 -0.00103 -3.13932 3.13782 -0.00048 0.00672 -3.13817 -3.13450 0.00380 0.04374 -3.11496 -3.11572 0.00877 3.11900 -0.03185 -0.00537 3.12696 -0.00007 -0.00009 0.00001 0.00010 0.00012 0.00008 0.00002 -0.00003 -0.00003 0.00005 -0.00005 -0.00006 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 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-0.00052 -0.00044 -0.00051 -0.00117 -0.00077 -0.00110 -0.00070 -0.00108 -0.00068 -0.00006 -0.00006 -0.00005 0.00002 0.00002 0.00004 -0.00004 -0.00004 -0.00003 -0.00073 -0.00079 -0.00081 -0.00088 -0.00090 -0.00096 0.00018 0.00035 -0.00021 -0.00003 -0.00022 -0.00011 0.00016 0.00027 0.00008 0.00007 -0.00009 -0.00010 -0.00002 -0.00011 0.00015 0.00006 0.00006 0.00013 -0.00011 -0.00005 0.00003 -0.00001 -0.00008 -0.00012 0.00021 -0.00004 0.00022 -0.00003 -0.00009 -0.00004 0.00000 0.00005 0.00013 -0.00003 0.00007 -0.00009 -0.00018 -0.00002 -0.00013 0.00002 -0.00029 -0.00004 -0.00015 0.00011 0.00010 0.00005 -0.00004 -0.00009 -0.00003 -0.00002 -0.00061 0.00005 0.00029 0.00014 0.00006 -0.00020 -0.00017 0.00006 -0.00029 -0.00029 0.00017 -0.00015 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00007 -0.00004 -0.00001 -0.00004 -0.00004 -0.00007 -0.00011 -0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00011 0.00000 0.00001 -0.00002 0.00000 0.00018 -0.00010 -0.00027 0.00010 0.00011 0.00021 -0.00007 -0.00013 0.00059 0.00085 0.00102 0.00012 -0.00016 0.00020 -0.00021 0.00014 -0.00006 0.00005 -0.00020 0.00016 -0.00008 0.00020 -0.00012 -0.00003 0.00001 0.00002 0.00012 -0.00016 0.00008 -0.00006 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00010 0.00008 0.00002 -0.00008 -0.00009 0.00017 -0.00004 0.00005 -0.00001 -0.00005 -0.00001 0.00006 -0.00022 0.00003 0.00019 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00003 -0.00017 0.00015 -0.00011 0.00003 0.00008 0.00003 -0.00002 0.00000 0.00017 -0.00204 0.00025 -0.00195 0.00018 -0.00202 0.00061 0.00055 0.00062 0.00056 0.00040 0.00034 0.00008 0.00012 0.00017 0.00021 0.00070 0.00078 0.00061 0.00069 0.00122 0.00140 0.00133 0.00151 0.00138 0.00157 0.00175 0.00166 0.00184 0.00202 0.00169 0.00188 0.00206 -0.00090 -0.00095 -0.00114 -0.00119 -0.00124 -0.00128 -0.00221 -0.00173 -0.00209 -0.00162 -0.00209 -0.00162 -0.00010 -0.00016 -0.00013 0.00021 0.00015 0.00018 0.00001 -0.00006 -0.00003 -0.00130 -0.00139 -0.00156 -0.00164 -0.00163 -0.00171 0.00025 0.00052 -0.00021 0.00006 -0.00030 -0.00022 0.00015 0.00023 0.00018 0.00029 0.00000 0.00011 -0.00011 -0.00006 0.00007 0.00012 0.00009 0.00013 -0.00018 -0.00014 0.00003 -0.00001 -0.00005 -0.00008 0.00011 -0.00005 0.00000 -0.00016 -0.00009 -0.00001 -0.00014 -0.00005 0.00009 -0.00004 0.00006 -0.00008 -0.00015 -0.00001 -0.00012 0.00002 -0.00019 -0.00003 -0.00013 0.00003 0.00010 0.00002 0.00004 -0.00004 3.06616 3.07383 3.46115 3.55504 2.65032 2.36506 2.36164 2.71326 2.71285 2.71762 1.95236 1.95173 2.93454 2.92611 2.91626 2.96261 2.87404 2.08297 2.08889 2.68182 2.68399 2.08395 2.09002 2.08558 2.68104 2.68222 2.67023 2.06653 2.66873 2.07160 2.64341 2.06107 2.66241 2.06005 2.67008 2.07060 2.67016 2.07057 2.64761 2.65079 2.06913 2.07015 2.11706 1.93672 1.91589 1.84554 1.85485 1.75851 1.94627 2.16615 2.17036 1.88873 1.91014 1.99125 1.80024 1.98385 1.93317 1.99529 1.84951 1.89638 1.86277 1.98755 1.94973 1.91386 1.87071 1.87599 2.15882 2.22217 1.89920 2.13294 2.07952 2.06759 1.92294 1.94407 1.90798 1.89612 1.89358 1.89830 2.18685 2.21775 1.87820 2.08364 2.09515 2.10440 2.10313 2.08873 2.09131 2.11136 2.10046 2.07133 2.06357 2.13031 2.08910 2.09220 2.09845 2.09238 2.10512 2.08383 2.09423 2.09708 2.08867 2.09744 2.12269 2.05929 2.10107 2.07474 2.08667 2.12166 2.08344 2.12052 2.07918 2.08191 2.10143 2.09984 1.80189 -0.37767 -0.52491 -2.70448 -2.45319 1.65043 0.96802 -2.15618 -2.99656 0.16243 -1.07550 2.08348 -3.12550 -0.06172 -0.01328 3.05051 3.06216 -0.10764 -0.04998 3.06340 0.60570 -2.53482 -2.56899 0.57368 -0.25556 -2.36990 1.78393 -2.42575 1.74309 -0.38626 1.71662 -0.39772 -2.52708 -3.02544 0.19757 -0.86277 2.36024 1.22523 -1.83494 2.64377 -0.58406 0.58302 -2.64482 -1.47849 1.57686 -3.01323 -0.90772 1.19058 -1.07258 1.03293 3.13123 1.07910 -3.09857 -1.00027 -2.93914 0.23131 -0.77855 2.39191 1.25280 -1.85993 3.07726 -0.06908 0.02134 -3.12500 -3.07436 0.05788 -0.01576 3.11648 3.13821 -0.02558 -0.00445 3.11494 -3.13489 -0.01285 0.00779 3.12983 -0.01327 3.13108 3.13307 -0.00575 0.00191 -3.14008 -3.13048 0.01071 3.12096 -0.00381 0.00103 -3.12374 -0.00284 -3.13486 -3.12495 0.02622 -0.00093 -3.13937 3.13788 -0.00056 0.00657 -3.13818 -3.13462 0.00382 0.04354 -3.11499 -3.11585 0.00880 3.11910 -0.03183 -0.00533 3.12693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.006660 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.645149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 5 6 8 22 23 11 14 11 14 15 39 40 10 11 12 13 14 26 27 16 17 28 29 30 18 19 20 31 21 32 23 33 24 34 25 35 25 36 23 24 37 38 1.6226 1.6266 1.8319 1.8812 1.4023 1.2515 1.2497 1.4359 1.4357 1.4381 1.0333 1.033 1.5528 1.5485 1.5432 1.5678 1.5209 1.1022 1.1054 1.4192 1.4203 1.1028 1.106 1.1037 1.4188 1.4194 1.413 1.0936 1.4123 1.0962 1.3988 1.0907 1.4089 1.0901 1.413 1.0957 1.413 1.0957 1.4011 1.4027 1.0949 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A71 A72 5 5 5 6 6 8 11 11 14 1 1 39 10 10 10 11 11 12 9 9 9 14 14 26 3 3 7 9 9 16 9 9 9 28 28 29 4 4 7 7 7 18 12 12 20 12 12 21 15 15 23 15 15 24 16 16 25 17 17 25 1 1 23 2 2 18 19 19 22 20 20 21 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 22 8 22 22 14 15 15 39 40 40 11 12 13 12 13 13 14 26 27 26 27 27 7 9 9 16 17 17 28 29 30 29 30 30 7 10 10 18 19 19 20 31 31 21 32 32 23 33 33 24 34 34 25 35 35 25 36 36 23 24 24 18 22 22 22 37 37 21 38 38 121.2986 110.9558 109.7784 105.7575 106.2688 100.749 111.501 124.1158 124.36 108.1823 109.3942 114.0314 103.139 113.6755 110.7509 114.3342 105.9612 108.6579 106.7257 113.8894 111.7017 109.6608 107.1721 107.4935 123.693 127.3199 108.815 122.2018 119.1573 118.4598 110.1795 111.3881 109.3165 108.64 108.4924 108.764 125.3031 127.0629 107.6116 119.3883 120.0486 120.5631 120.5027 119.673 119.8236 120.9747 120.3482 118.675 118.2466 122.0557 119.6854 119.8742 120.2335 119.8828 120.6152 119.394 119.9906 120.1537 119.6718 120.1744 121.6242 117.9868 120.3814 118.8723 119.567 121.5535 119.3786 121.4954 119.1238 119.2834 120.4044 120.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 6 6 22 22 5 5 6 6 8 8 14 14 15 15 11 11 15 15 11 11 14 14 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 9 9 26 26 27 27 9 9 17 17 9 9 16 16 7 7 19 19 7 7 18 18 12 12 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 24 24 1 1 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 39 40 39 40 39 40 23 24 23 24 23 24 3 9 3 9 4 10 4 10 18 19 18 19 14 26 27 14 26 27 14 26 27 3 7 3 7 3 7 16 17 16 17 16 17 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 20 31 20 31 21 32 21 32 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 2 22 2 22 22 37 22 37 21 38 21 38 20 38 20 38 2 18 2 18 19 37 19 103.2313 -21.5225 -30.0895 -154.8433 -140.5675 94.6787 55.4282 -123.5719 -171.7255 9.2744 -61.6446 119.3553 -179.0826 -3.5431 -0.7703 174.7692 175.4092 -6.2124 -2.8983 175.4802 34.634 -145.315 -147.2682 32.7828 -14.7219 -135.8752 102.1115 -139.0805 99.7662 -22.247 98.258 -22.8953 -144.9086 -173.2932 11.3739 -49.3672 135.2999 70.2718 -105.061 151.6034 -33.3649 33.524 -151.4442 -84.591 90.4407 -172.6401 -51.9994 68.2227 -61.4664 59.1743 179.3964 61.8273 -177.532 -57.31 -168.3258 13.3326 -44.5183 137.1401 71.8735 -106.4681 176.3 -3.9876 1.235 -179.0526 -176.1304 3.3292 -0.9119 178.5477 179.7961 -1.4823 -0.2551 178.4665 -179.6097 -0.7325 0.4418 179.3191 -0.7657 179.3907 179.5223 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 347.25630319999976 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0.20601 0.51847 0.24401 0.48691 0.16357 0.48641 0.16179 -6.9543 1.6282 3.0417 7.7631 -154.2692 -152.3531 -156.2163 1.2516 24.0542 5.2498 0.0103 1.9264 -1.9368 1.2516 24.0542 5.2498 -357.1009 -54.7909 15.4650 -100.3899 7.5396 130.4452 -32.7670 -9.2377 18.1187 -19.5134 -14220.2539 -1804.0676 -801.9945 -347.8446 1291.8760 -236.6550 138.2864 -47.2271 104.3583 -2673.6002 -2447.2252 -471.1603 46.0172 32.2006 -139.9553 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 0 347.25630319999976 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103711 0.000000 6.892133 4.773492 0.000000 6.891202 6.517441 4.703115 0.000000 1.622558 3.214948 7.564883 7.576589 0.000000 1.626615 4.637526 7.823345 7.079528 2.832096 0.000000 6.122709 4.878341 2.371015 2.386744 6.837561 6.743924 0.000000 1.831884 3.163404 6.948763 7.943750 2.848613 2.760450 6.744330 0.000000 8.460697 6.807349 2.512733 3.676127 9.151941 9.113682 2.427744 8.871350 0.000000 8.413314 7.171728 3.652823 2.483080 9.063394 8.898230 2.386502 9.118356 1.552799 0.000000 7.040731 5.283300 1.251465 3.570157 7.731256 7.809460 1.435905 7.376694 1.548512 2.429453 0.000000 9.535689 7.513159 3.131619 4.920890 10.061204 10.343407 3.681130 9.897445 1.543219 2.591760 2.597846 0.000000 9.053718 7.596459 3.122230 4.435792 9.955975 9.561534 3.339316 9.271903 1.567770 2.567908 2.488166 2.527340 0.000000 7.022223 6.130114 3.564542 1.249693 7.712819 7.429222 1.435666 7.853810 2.466468 1.520854 2.373626 3.747391 3.371361 0.000000 4.684773 3.699665 2.940545 2.974727 5.447501 5.357850 1.438071 5.365954 3.815709 3.777810 2.538932 4.995099 4.581618 2.541586 0.000000 9.679109 7.309308 2.992387 6.012355 10.130804 10.652630 4.345072 9.841741 2.594201 3.874704 3.039285 1.419193 3.340383 4.790928 5.444061 0.000000 10.674426 8.744636 4.529551 5.378239 11.142930 11.422253 4.697018 11.165163 2.556296 2.964276 3.854783 1.420325 3.356049 4.374656 6.074119 2.439790 0.000000 4.187592 2.411996 2.886235 4.284720 4.736270 5.247579 2.466464 4.658151 4.512533 4.779562 3.027315 5.404802 5.361544 3.750765 1.418780 5.504603 6.596819 0.000000 4.147953 4.204715 4.235783 2.916774 5.123697 4.420337 2.475290 5.058875 4.824517 4.489019 3.748616 6.153746 5.376840 3.036780 1.419428 6.745671 7.128434 2.464904 0.000000 10.894179 8.362055 4.319267 7.234418 11.232360 11.940469 5.691174 11.034631 3.887801 5.016172 4.431693 2.458970 4.553780 6.050524 6.770188 1.413032 2.813562 6.728993 8.095410 0.000000 11.790078 9.645080 5.499295 6.720383 12.156618 12.634244 5.967466 12.231555 3.865615 4.355547 5.028968 2.465046 4.565437 5.730234 7.289533 2.823767 1.412253 7.651593 8.419689 2.438472 0.000000 1.881216 2.422542 5.145406 5.182534 2.870090 2.810577 4.242122 2.860112 6.585305 6.548027 5.187286 7.686352 7.219767 5.187914 2.804061 7.907358 8.814660 2.443588 2.427276 9.162812 9.959185 0.000000 2.875102 1.402337 4.151935 5.210412 3.421124 4.121068 3.733793 3.371931 5.888435 6.082391 4.397217 6.800256 6.646823 4.912358 2.418315 6.840010 7.991614 1.398845 2.802592 8.026997 9.031539 1.401109 0.000000 2.825474 3.709073 5.187882 4.194735 3.936531 3.020886 3.762479 3.906419 6.145984 5.878192 4.934922 7.418141 6.677305 4.419522 2.447839 7.875991 8.445602 2.842635 1.408881 9.202310 9.696923 1.402737 2.432855 0.000000 11.894804 9.477273 5.420034 7.548449 12.201324 12.877003 6.392350 12.176709 4.394020 5.219496 5.268276 2.853020 5.066881 6.455027 7.596092 2.454936 2.448632 7.713801 8.852555 1.412965 1.412998 10.120185 9.051678 10.041344 0.000000 9.115153 8.102192 4.512292 2.755209 9.862008 9.443763 3.231538 9.829233 2.238839 1.102245 3.316557 3.217902 2.639891 2.157769 4.560973 4.583896 3.290831 5.691600 5.041792 5.650972 4.666715 7.272638 6.945033 6.448281 5.694668 0.000000 8.836084 7.475786 4.205726 2.866457 9.308875 9.397203 3.002147 9.654211 2.214159 1.105399 3.054705 2.651058 3.464627 2.127816 4.306414 3.925418 2.661607 5.167448 5.076584 4.861718 3.919125 6.999115 6.464864 6.410182 4.868827 1.780269 0.000000 9.190467 7.524482 2.899215 5.334713 10.106326 9.793610 3.848348 9.199021 2.206097 3.521788 2.729773 2.782619 1.102786 4.212795 4.933523 3.114263 3.797308 5.477636 5.833677 4.280770 4.799899 7.408681 6.722147 7.029213 5.007833 3.724782 4.341729 0.000000 8.556181 7.451258 3.421365 4.041017 9.585719 8.905549 3.177885 8.791437 2.223930 2.772108 2.729667 3.504622 1.106011 3.158310 4.258647 4.337832 4.310072 5.211100 4.799898 5.612207 5.590621 6.764746 6.386742 6.079535 6.150379 2.678917 3.833535 1.794179 0.000000 10.083683 8.661000 4.143923 4.933325 10.974172 10.538341 4.238292 10.351841 2.195609 2.869925 3.459163 2.732355 1.103666 3.974130 5.553369 3.685628 3.098552 6.391960 6.282725 4.671917 4.223832 8.239778 7.695864 7.624028 4.903874 2.599546 3.621886 1.790613 1.796286 0.000000 8.977146 6.518111 2.243554 6.088719 9.466704 10.004308 4.095661 8.991986 2.806652 4.223844 2.713006 2.178666 3.422879 4.848992 4.993002 1.093558 3.433722 4.873093 6.331758 2.174745 3.917277 7.263537 6.141603 7.353645 3.442312 5.007510 4.449081 2.969844 4.280643 4.029263 0.000000 10.815191 9.152313 5.073257 4.934126 11.326266 11.430610 4.751449 11.431018 2.756287 2.613320 4.180784 2.189168 3.457409 4.103241 6.166670 3.440470 1.096245 6.890187 7.053018 3.909556 2.163786 8.945864 8.268270 8.418303 3.432217 2.646242 2.245222 4.156301 4.238537 3.027383 4.350732 0.000000 5.032794 2.631110 2.353359 4.817522 5.406056 6.224206 2.723385 5.309104 4.264916 4.788801 2.784350 4.883042 5.210703 4.061731 2.201144 4.753675 6.122359 1.090662 3.464423 5.887558 7.042650 3.424337 2.158112 3.932878 6.945973 5.787447 5.080540 5.194468 5.277934 6.227134 4.062730 6.571736 0.000000 4.993735 5.294813 4.740954 2.336533 6.010976 4.979949 2.705470 5.951497 4.804049 4.220238 4.030070 6.231451 5.219619 2.763490 2.182055 7.016767 7.066457 3.451867 1.090112 8.377364 8.421461 3.415881 3.892644 2.168798 9.009623 4.556696 4.870491 5.829679 4.518851 6.004866 6.727655 6.833170 4.369536 0.000000 11.164139 8.457321 4.705237 8.103179 11.448196 12.303724 6.372923 11.168231 4.763731 5.981431 5.071162 3.446207 5.353002 6.901284 7.314226 2.171890 3.909256 7.081113 8.685132 1.095721 3.433770 9.514846 8.295101 9.696625 2.178268 6.662816 5.859696 4.906178 6.382781 5.552557 2.494700 5.005268 6.144524 9.068108 0.000000 12.681502 10.615022 6.539442 7.270300 13.021639 13.480393 6.806807 13.202781 4.729461 4.972755 5.980434 3.452647 5.367785 6.394024 8.153861 3.919423 2.174183 8.588661 9.216483 3.434977 1.095707 10.846179 9.966072 10.518953 2.180258 5.125916 4.424913 5.695435 6.345918 4.868001 5.012933 2.480727 8.022214 9.138696 4.344662 0.000000 2.905478 4.579722 6.201953 4.676717 4.114860 2.488839 4.661275 4.103541 7.002447 6.608584 5.887637 8.339597 7.433380 5.117218 3.451038 8.875034 9.311418 3.937216 2.189895 10.217424 10.601094 2.159070 3.417593 1.094930 11.016738 7.055812 7.160182 7.836207 6.730043 8.331370 8.378812 9.197354 5.027178 2.524176 10.743065 11.384532 0.000000 12.852104 10.339841 6.419177 8.595008 13.093162 13.881242 7.460651 13.110008 5.489340 6.280825 6.335429 3.948499 6.116960 7.522712 8.635960 3.448108 3.442754 8.685016 9.910749 2.182505 2.181545 11.106179 9.996237 11.077505 1.095485 6.725886 5.867564 6.006194 7.209406 5.895821 4.346970 4.335349 7.868417 10.086755 2.515099 2.516639 12.064935 0.000000 2.367448 4.193739 7.851260 8.658135 3.379164 2.737604 7.589181 1.033295 9.724927 9.939544 8.256836 10.807098 10.037193 8.642916 6.211548 10.780646 12.073508 5.616839 5.749614 11.994199 13.170093 3.668552 4.352180 4.523780 13.138551 10.592431 10.516208 9.965491 9.485662 11.106639 9.924433 12.306004 6.306675 6.546828 12.132339 14.137760 4.496425 14.083286 0.000000 2.383174 2.832326 7.015035 8.425840 2.844217 3.606679 7.049387 1.032960 9.094275 9.435031 7.561309 9.990075 9.579079 8.240352 5.704867 9.804738 11.277304 4.769710 5.619952 10.916843 12.258643 3.322413 3.468804 4.559985 12.098221 10.224260 9.904310 9.439071 9.204600 10.673250 8.920866 11.626403 5.243220 6.593777 10.961817 13.249190 4.905292 12.981624 1.733216 0.000000 0.5272611 0.0831276 0.0764125 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= 270 270 270 270 270 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 13524 LenP2D= 42047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.60D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1562.59540518709 -1562.30920471479 0.286200472300 -1563.12435659498 -0.815151880187 -1563.22887725179 -0.104520656813 -1563.34935706968 -0.120479817891 -1563.36515912882 -0.015802059138 -1563.36846574848 -0.003306619653 -1563.36863944460 -0.000173696128 -1563.36865907190 -0.000019627295 -1563.36857879974 0.000080272156 -1563.36857680101 0.000001998737 -1563.36857961314 -0.000002812137 -1563.36857961969 -0.000000006543 -1563.36857966886 -0.000000049177 -1563.36857967834 -0.000000009472 -1563.36857967847 -0.000000000132 -1563.36857967862 -0.000000000154 -1563.36857967859 0.000000000032 -1563.36857968 18 1.559247980797e+03 -8.282245898681e+03 2.852964121472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73602885e+00 6.40582757e-01 1.19670757e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 8 8 8 8 7 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 -0.044263591 0.008459938 0.104599723 0.019471501 -0.052386288 0.022657608 0.014366660 -0.057085343 0.046999682 0.028866421 0.052645420 -0.044836257 0.036419085 -0.167274293 -0.078851444 0.069941966 0.150159487 -0.065607842 -0.006101864 -0.000215559 -0.000247063 0.014068974 -0.002722100 0.043849331 0.011018371 0.001570962 -0.006359727 -0.012724597 0.004289235 -0.002923713 -0.012387997 0.060542783 -0.048403876 0.004759118 0.000892596 0.002544034 -0.005140220 0.001360375 0.014926481 -0.023594837 -0.050070233 0.043439571 -0.012524140 0.004410382 -0.000124550 0.008243358 -0.008489083 0.003110609 -0.000909688 0.004750577 0.000203291 -0.001817118 -0.006183530 0.001589158 -0.005271803 0.012776036 -0.004024979 0.001499422 -0.009807444 0.000359744 -0.009468190 0.003634609 -0.003347605 -0.060171316 0.019167427 0.000236626 -0.018292722 0.029234658 -0.013192613 0.011840693 0.007754727 -0.004283625 -0.007841349 -0.007272504 -0.003482279 0.004224234 -0.000965172 -0.000074072 0.004917257 -0.000682987 0.003610660 0.001035358 -0.002245149 0.000109461 0.004768099 0.004597989 0.000601818 -0.003889803 0.001702780 -0.002876308 -0.000684854 0.001129665 -0.000251922 -0.000760164 0.005437947 -0.000689808 0.005191656 0.002991851 -0.001369285 0.001307661 -0.005333240 0.001957598 0.000587312 -0.003633233 0.000038884 -0.003707709 0.001560047 -0.001460932 -0.000968215 -0.003547793 0.001790285 -0.003167216 -0.002856021 -0.001389594 -0.002146858 0.013617498 -0.004129717 -0.006692893 -0.011917015 -0.004697354 0.167274293 0.031132890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1563.45077012980 -1563.45084078537 -0.000070655574 -1563.45080895926 0.000031826109 -1563.45084414691 -0.000035187643 -1563.45091661951 -0.000072472605 -1563.45091347833 0.000003141182 -1563.45091733358 -0.000003855246 -1563.45091723531 0.000000098265 -1563.45091737066 -0.000000135348 -1563.45091737305 -0.000000002389 -1563.45091737341 -0.000000000360 -1563.45091737354 -0.000000000132 -1563.45091737350 0.000000000041 -1563.45091737 13 1.556960639430e+03 -8.172552419266e+03 2.799809123942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322452 -24.306246 -18.791749 -18.789007 -18.775493 -18.774505 -14.096298 -14.039624 -10.050558 -10.050136 -10.030508 -9.998594 -9.977316 -9.970580 -9.952277 -9.949715 -9.944030 -9.944006 -9.939159 -9.923548 -9.922079 -9.921296 -9.919973 -9.919422 -9.915332 -7.912729 -5.932112 -5.931338 -5.930116 -1.136777 -1.013889 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80.072811 105.856173 105.853727 105.844325 105.842226 135.433820 495.380023 1.556960639430D+03 PT9376.400S 2017-11-13T02:51:10.000+01:00 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 S F O O O O N 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 1.135665 -0.144190 -0.175834 -0.160115 -0.533570 -0.568757 -0.329994 -0.806651 0.084829 -0.618738 0.110783 0.434100 -0.751214 0.174718 0.530406 -0.399856 -0.386447 -0.486012 -0.358282 -0.238400 -0.255240 -0.417285 0.472909 -0.205601 -0.240287 0.265050 0.287240 0.260146 0.230791 0.242208 0.274023 0.243214 0.325089 0.307938 0.234909 0.233508 0.290117 0.237516 0.349521 0.351793 0.00000 -18.77451 -14.09630 -14.03962 -10.05056 -10.05014 -10.03051 -9.99859 -9.97732 -9.97058 -9.95228 -9.94972 -9.94403 -9.94401 -9.93916 -9.92355 -9.92208 -9.92130 -9.91997 -9.91942 -9.91533 -7.91273 -5.93211 -5.93134 -5.93012 -1.13678 -1.01389 -0.99572 -0.99146 -0.91470 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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 S F O O O O N 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 0.951703 -0.183397 -0.201795 -0.181196 -0.505578 -0.537479 -0.321649 -0.708735 0.042021 -0.615752 0.144434 0.414368 -0.707818 0.149043 0.541017 -0.385009 -0.383773 -0.459582 -0.353807 -0.234744 -0.247927 -0.299612 0.461121 -0.218574 -0.236722 0.265861 0.284656 0.255594 0.224266 0.240530 0.285413 0.240222 0.312755 0.293432 0.230760 0.229672 0.298424 0.233745 0.346164 0.337948 0.00000 -2.69399356e+00 -8.49945403e-02 1.08910450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8474 -0.2160 2.7682 7.3890 -156.0944 -152.7459 -158.9842 -9.2531 22.7611 2.1769 -0.1529 3.1956 -3.0427 -9.2531 22.7611 2.1769 -376.0546 -89.8923 16.0951 -96.7802 -96.8402 116.7482 -60.5291 -21.4614 30.6847 -21.6821 -15019.0640 -1986.4432 -772.1991 -1014.9404 1270.5327 -515.5365 147.2643 -25.2329 131.9941 -2765.6450 -2622.8078 -503.8128 -112.8108 -18.3868 -217.3979 0 -1563.4509174 8.762E-9 4.149E-5 -0.1136812,2.3758347,-2.2621535,-6.8794262,16.922321,1.618487 C01 [X(C17H15F1N2O4S1)] -2.6939936 -0.0849945 1.0891045 @ 0.000128619 0.000029232 -0.000076245 0.000066254 -0.000103799 0.000003753 0.000017204 -0.000057201 0.000047739 0.000010009 0.000001804 -0.000017280 -0.000014980 0.000048016 0.000052382 -0.000031441 -0.000079195 0.000020289 -0.000099826 0.000015578 0.000021600 0.000088449 -0.000036909 0.000013766 0.000019294 0.000001772 0.000044929 0.000033025 -0.000014296 -0.000052120 -0.000031371 0.000061343 -0.000075475 -0.000015377 -0.000021998 0.000017894 -0.000016646 0.000002723 -0.000013010 0.000011049 -0.000024514 0.000030847 0.000116152 0.000011399 -0.000010216 0.000010316 0.000012869 -0.000024642 0.000003357 0.000011119 0.000000554 -0.000019552 -0.000056597 0.000001816 -0.000042934 -0.000032466 0.000009732 -0.000000379 0.000000247 -0.000008607 0.000011744 -0.000010053 0.000000104 -0.000154460 -0.000050549 -0.000004349 -0.000041653 0.000216622 -0.000002444 0.000052760 0.000007212 -0.000002153 0.000009189 0.000010334 0.000007353 -0.000006506 0.000000105 0.000008553 -0.000021094 0.000015001 -0.000002496 -0.000000628 -0.000000879 -0.000001151 -0.000010429 -0.000013671 -0.000000916 0.000010208 -0.000007731 0.000005446 0.000002653 -0.000002769 0.000002092 0.000002395 -0.000008658 0.000001732 -0.000012621 0.000009975 -0.000002598 -0.000006716 0.000009182 0.000003203 -0.000000203 0.000003168 -0.000005343 0.000006524 -0.000004838 0.000002159 -0.000007840 0.000009713 0.000000968 0.000009043 0.000000589 -0.000001627 -0.000048715 -0.000006570 -0.000019656 -0.000024874 0.000054691 0.000023418 347.25630319999976 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000207907 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H15FN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.25630319999976 0 1 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27225.inp" -scrdir="/scratch/" chk=000207907-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 000207907 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 32 19 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 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 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| 0.000223 0.000064 0.101450 0.027064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.045649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2252.3317535961 288 672 288 94 94 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 40 40 40 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 0 347.25630319999976 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103711 0.000000 6.892133 4.773492 0.000000 6.891202 6.517441 4.703116 0.000000 1.622558 3.214948 7.564883 7.576589 0.000000 1.626614 4.637526 7.823345 7.079528 2.832097 0.000000 6.122709 4.878341 2.371016 2.386744 6.837561 6.743924 0.000000 1.831884 3.163404 6.948762 7.943750 2.848613 2.760450 6.744330 0.000000 8.460697 6.807349 2.512734 3.676127 9.151940 9.113681 2.427744 8.871350 0.000000 8.413313 7.171727 3.652823 2.483080 9.063394 8.898230 2.386502 9.118355 1.552799 0.000000 7.040731 5.283300 1.251466 3.570157 7.731256 7.809460 1.435904 7.376694 1.548512 2.429454 0.000000 9.535689 7.513159 3.131620 4.920889 10.061204 10.343407 3.681130 9.897445 1.543219 2.591759 2.597846 0.000000 9.053717 7.596459 3.122230 4.435792 9.955975 9.561534 3.339316 9.271902 1.567771 2.567909 2.488166 2.527341 0.000000 7.022223 6.130114 3.564542 1.249693 7.712818 7.429222 1.435666 7.853809 2.466467 1.520855 2.373625 3.747391 3.371362 0.000000 4.684774 3.699665 2.940545 2.974727 5.447501 5.357850 1.438071 5.365954 3.815708 3.777809 2.538931 4.995099 4.581617 2.541585 0.000000 9.679108 7.309308 2.992387 6.012355 10.130804 10.652630 4.345072 9.841741 2.594201 3.874703 3.039285 1.419193 3.340383 4.790927 5.444060 0.000000 10.674426 8.744636 4.529552 5.378239 11.142930 11.422253 4.697018 11.165163 2.556296 2.964276 3.854783 1.420325 3.356050 4.374656 6.074119 2.439790 0.000000 4.187593 2.411996 2.886235 4.284720 4.736270 5.247579 2.466463 4.658152 4.512532 4.779561 3.027314 5.404802 5.361543 3.750763 1.418780 5.504603 6.596818 0.000000 4.147953 4.204714 4.235782 2.916774 5.123697 4.420337 2.475289 5.058875 4.824516 4.489019 3.748615 6.153746 5.376840 3.036779 1.419427 6.745670 7.128433 2.464904 0.000000 10.894179 8.362055 4.319267 7.234418 11.232360 11.940469 5.691174 11.034631 3.887801 5.016172 4.431693 2.458970 4.553780 6.050524 6.770187 1.413032 2.813562 6.728993 8.095409 0.000000 11.790078 9.645080 5.499296 6.720383 12.156619 12.634244 5.967466 12.231555 3.865616 4.355548 5.028969 2.465046 4.565438 5.730235 7.289533 2.823767 1.412254 7.651593 8.419689 2.438472 0.000000 1.881216 2.422542 5.145406 5.182534 2.870090 2.810576 4.242122 2.860111 6.585305 6.548027 5.187286 7.686352 7.219767 5.187913 2.804062 7.907358 8.814660 2.443588 2.427276 9.162812 9.959186 0.000000 2.875102 1.402337 4.151935 5.210412 3.421124 4.121068 3.733793 3.371931 5.888435 6.082391 4.397216 6.800256 6.646823 4.912357 2.418316 6.840010 7.991614 1.398845 2.802592 8.026997 9.031539 1.401109 0.000000 2.825473 3.709073 5.187881 4.194735 3.936531 3.020886 3.762479 3.906418 6.145984 5.878192 4.934922 7.418141 6.677305 4.419522 2.447839 7.875991 8.445601 2.842635 1.408881 9.202309 9.696924 1.402737 2.432855 0.000000 11.894804 9.477273 5.420034 7.548449 12.201324 12.877002 6.392350 12.176709 4.394020 5.219496 5.268276 2.853020 5.066881 6.455026 7.596091 2.454935 2.448632 7.713800 8.852554 1.412965 1.412998 10.120185 9.051677 10.041343 0.000000 9.115153 8.102192 4.512292 2.755209 9.862008 9.443764 3.231538 9.829233 2.238839 1.102245 3.316557 3.217901 2.639891 2.157769 4.560972 4.583895 3.290831 5.691599 5.041792 5.650972 4.666715 7.272638 6.945033 6.448281 5.694667 0.000000 8.836084 7.475787 4.205727 2.866457 9.308875 9.397204 3.002147 9.654211 2.214159 1.105398 3.054706 2.651058 3.464627 2.127816 4.306414 3.925418 2.661607 5.167448 5.076584 4.861718 3.919125 6.999116 6.464865 6.410182 4.868827 1.780268 0.000000 9.190467 7.524482 2.899216 5.334713 10.106327 9.793610 3.848348 9.199022 2.206098 3.521788 2.729773 2.782619 1.102786 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8.685015 9.910749 2.182505 2.181545 11.106180 9.996237 11.077505 1.095486 6.725885 5.867564 6.006194 7.209407 5.895821 4.346970 4.335349 7.868417 10.086755 2.515099 2.516639 12.064935 0.000000 2.367447 4.193738 7.851259 8.658134 3.379164 2.737603 7.589181 1.033294 9.724926 9.939544 8.256835 10.807098 10.037192 8.642915 6.211548 10.780645 12.073507 5.616839 5.749614 11.994198 13.170093 3.668551 4.352180 4.523779 13.138550 10.592431 10.516208 9.965491 9.485662 11.106639 9.924433 12.306004 6.306674 6.546828 12.132339 14.137759 4.496424 14.083286 0.000000 2.383174 2.832326 7.015034 8.425840 2.844217 3.606679 7.049387 1.032960 9.094275 9.435030 7.561308 9.990075 9.579079 8.240351 5.704867 9.804738 11.277304 4.769710 5.619952 10.916843 12.258643 3.322412 3.468804 4.559985 12.098221 10.224260 9.904311 9.439071 9.204600 10.673250 8.920866 11.626403 5.243220 6.593777 10.961818 13.249190 4.905292 12.981624 1.733215 0.000000 C17H15FN2O4S 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 0 347.25630319999976 AuxInfo=1/0/N:13,25,20,21,16,17,19,24,18,10,12,15,23,22,14,11,9,2,8,7,4,3,5,6,1/E:(3,4)(5,6)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s9;s9;s4s7s10;s7;s12;s12;s15;s15;s16;s17;s1;s2s18s22;s19s22;s20s21;s10;s10;s13;s13;s13;s16;s17;s18;s19;s20;s21;s24;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5272611 0.0831276 0.0764125 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= 17020 NPrTT= 87305 LenC2= 13524 LenP2D= 42047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.60D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1562.62362571408 -1561.76199127267 0.861634441412 -1562.89903206767 -1.137040795004 -1563.04190898786 -0.142876920184 -1563.41586160235 -0.373952614490 -1563.42371506857 -0.007853466221 -1563.44655950080 -0.022844432235 -1563.44981526901 -0.003255768211 -1563.45086355191 -0.001048282897 -1563.45095519339 -0.000091641479 -1563.45096739108 -0.000012197690 -1563.45090453017 0.000062860915 -1563.45090179071 0.000002739455 -1563.45090519446 -0.000003403748 -1563.45090502794 0.000000166514 -1563.45090523322 -0.000000205277 -1563.45090525917 -0.000000025953 -1563.45090525997 -0.000000000794 -1563.45090526010 -0.000000000131 -1563.45090526016 -0.000000000066 -1563.45090526 20 1.556960810699e+03 -8.172552775601e+03 2.799809306046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047268. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.58D+02 7.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.73D+02 2.56D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 8.76D-01 1.25D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 7.24D-04 2.43D-03. 106 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.27D-07 3.40D-05. 23 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.62D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.83D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.622 4.883 232.044 16.288 -5.600 145.370 513.077 20.714 560.471 31.244 -16.140 299.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4524.200S 2017-11-13T03:10:19.000+01:00 -88.32245 -24.30624 -18.79176 -18.78901 -18.77549 -18.77450 -14.09630 -14.03962 -10.05056 -10.05014 -10.03051 -9.99859 -9.97731 -9.97058 -9.95228 -9.94971 -9.94403 -9.94400 -9.93915 -9.92355 -9.92208 -9.92130 -9.91997 -9.91942 -9.91532 -7.91272 -5.93211 -5.93133 -5.93011 -1.13678 -1.01389 -0.99572 -0.99145 -0.91470 -0.89213 -0.83371 -0.82891 -0.80581 -0.77811 -0.73750 -0.72224 -0.69793 -0.68943 -0.67580 -0.65796 -0.62827 -0.60565 -0.59963 -0.57831 -0.56394 -0.54917 -0.53477 -0.50492 -0.49179 -0.48501 -0.48137 -0.47300 -0.46225 -0.46072 -0.45442 -0.43847 -0.43065 -0.42521 -0.42111 -0.41535 -0.41269 -0.40982 -0.40253 -0.40155 -0.39587 -0.39080 -0.38558 -0.37999 -0.37143 -0.36040 -0.35495 -0.35232 -0.34808 -0.33644 -0.33130 -0.31727 -0.31421 -0.30462 -0.28188 -0.26688 -0.26308 -0.25762 -0.25446 -0.25288 -0.24590 -0.24360 -0.24084 -0.23843 -0.23406 -0.10076 -0.09831 -0.09453 -0.07227 -0.05764 -0.05308 -0.04773 -0.03235 -0.02533 0.00821 0.04118 0.05534 0.06419 0.06639 0.07337 0.07442 0.08303 0.09152 0.09300 0.10010 0.10994 0.11634 0.11852 0.12186 0.12917 0.13349 0.13494 0.14621 0.14985 0.15596 0.15629 0.16150 0.17921 0.18758 0.19275 0.19532 0.19832 0.20941 0.21737 0.22536 0.22977 0.23836 0.24515 0.25144 0.26386 0.27134 0.27333 0.27698 0.28041 0.29058 0.29615 0.29985 0.30621 0.31306 0.31713 0.32310 0.32544 0.33167 0.33482 0.34195 0.34676 0.35469 0.35944 0.36278 0.36494 0.37606 0.37647 0.38200 0.38541 0.38829 0.39045 0.39684 0.40141 0.40770 0.41209 0.42493 0.43237 0.43337 0.44097 0.44518 0.45352 0.46428 0.46515 0.46955 0.48382 0.48732 0.49810 0.50082 0.50804 0.51557 0.53468 0.54214 0.55226 0.55759 0.56648 0.57074 0.58203 0.59363 0.59873 0.60914 0.61949 0.62079 0.63199 0.64478 0.65192 0.66772 0.67565 0.69234 0.70358 0.71600 0.73081 0.74537 0.74869 0.75817 0.77294 0.78573 0.79846 0.81173 0.82484 0.82759 0.84591 0.85452 0.87765 0.88350 0.89858 0.90478 0.91135 0.91315 0.92754 0.94761 0.95904 0.96464 0.96804 0.97701 0.98406 0.99411 1.00809 1.01834 1.02912 1.03627 1.04408 1.05539 1.07639 1.08857 1.10361 1.11281 1.12702 1.14509 1.16377 1.19386 1.21135 1.22903 1.28606 1.29915 1.30812 1.36688 1.38417 1.39014 1.41907 1.46203 1.49626 1.55756 1.64988 1.72610 1.92858 5.03767 5.04920 5.07841 7.34995 22.23995 22.30949 22.41671 22.45822 22.49940 22.53714 22.54570 22.55049 22.58882 22.60154 22.63157 22.64186 22.66907 22.67368 22.71323 22.74198 22.76887 31.36949 31.47534 41.41550 41.43618 41.51058 41.53558 52.96675 191.58991 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 S F O O O O N 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 0.951929 -0.183406 -0.201810 -0.181148 -0.505637 -0.537464 -0.321632 -0.708762 0.042595 -0.615937 0.144425 0.414338 -0.708084 0.148919 0.540967 -0.385033 -0.383780 -0.459586 -0.353745 -0.234714 -0.247970 -0.299855 0.461077 -0.218431 -0.236725 0.265882 0.284694 0.255614 0.224295 0.240547 0.285401 0.240189 0.312765 0.293430 0.230748 0.229684 0.298381 0.233743 0.346165 0.337932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S F O O O O N N C C C C C C C C C C C C C C C C C 0.951929 -0.183406 -0.201810 -0.181148 -0.505637 -0.537464 -0.321632 -0.024664 0.042595 -0.065361 0.144425 0.414338 0.012372 0.148919 0.540967 -0.099632 -0.143591 -0.146821 -0.060314 -0.003966 -0.018286 -0.299855 0.461077 0.079950 -0.002982 0.00000 -2.68538168e+00 -1.04414047e-01 1.10894136e+00 3.38621596e+02 4.88304381e+00 2.32044060e+02 1.62877357e+01 -5.59975347e+00 1.45369583e+02 -5.2383 -0.4348 -0.0016 -0.0009 -0.0004 2.4862 14.8907 24.6112 28.4406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6662 24.5692 28.4279 43.0046 57.0980 67.2197 96.1290 106.2560 122.0059 142.7239 151.4309 167.3608 177.7792 202.7489 220.6629 237.1109 248.6157 258.1641 267.1961 273.1016 290.3605 310.3853 318.1634 333.9857 347.1882 377.4202 395.9381 403.9960 431.8883 452.8842 465.1833 474.0159 523.7710 533.3773 536.7094 557.6042 603.9062 616.0157 620.3054 638.2318 659.9593 678.2063 709.1033 719.7499 726.3758 766.1308 772.6998 787.4304 813.2694 832.7729 840.1430 858.9784 872.4984 884.1896 924.5232 930.9443 939.9277 955.5292 973.3056 985.1342 990.2028 1002.9392 1004.0574 1015.0535 1028.5399 1054.6262 1072.5772 1076.8237 1085.7230 1117.6934 1133.3734 1158.6164 1174.5679 1180.2808 1190.4636 1202.8617 1206.1356 1229.0159 1254.4341 1293.4428 1325.4035 1328.3009 1375.8677 1385.3159 1388.1888 1416.7985 1435.2165 1442.0243 1465.1244 1471.1791 1472.7957 1486.6407 1531.3090 1588.6369 1590.7319 1606.2217 1612.2477 1630.7946 1692.5972 2984.0369 3017.4113 3084.0311 3086.9523 3106.7630 3123.4938 3132.9519 3145.2085 3158.4804 3161.3723 3172.3325 3207.7653 3210.3326 3372.2142 3541.8137 6.8088 5.2775 5.6712 7.1003 5.8371 5.2043 6.8745 4.4579 3.4362 2.9268 8.2631 4.5361 4.3153 4.7441 3.8082 3.7471 1.2007 3.3505 5.8540 4.9346 3.4506 5.3651 6.2755 6.5427 8.5515 3.4129 5.5289 2.9286 8.1855 3.3988 5.5103 4.3409 6.6717 5.4806 4.2006 3.6937 8.7591 6.0049 5.4579 5.3039 3.9666 6.4250 1.8729 4.1459 3.4036 5.3972 2.0106 1.7458 7.6209 4.1691 1.4784 1.2482 1.8524 2.2743 4.6349 1.3983 3.0380 1.7762 1.3498 1.3945 5.6063 3.8462 1.3977 4.4217 2.5165 2.4966 2.2813 1.5935 1.6711 3.2042 2.0768 1.5505 1.2313 1.6312 1.7190 1.9035 1.7167 2.1120 1.5475 2.0291 2.8874 1.6724 6.6752 1.1835 11.1992 3.9335 2.2424 1.0937 1.0622 2.7609 1.0899 2.0382 1.0896 6.0208 8.2672 6.9902 5.9073 11.7211 12.4069 1.0351 1.0629 1.0999 1.1000 1.1011 1.0855 1.0878 1.0935 1.0914 1.0969 1.0982 1.0929 1.0946 1.0412 1.1009 0.0009 0.0019 0.0027 0.0077 0.0112 0.0139 0.0374 0.0297 0.0301 0.0351 0.1116 0.0749 0.0804 0.1149 0.1093 0.1241 0.0437 0.1316 0.2462 0.2168 0.1714 0.3045 0.3743 0.4300 0.6073 0.2864 0.5107 0.2816 0.8996 0.4107 0.7025 0.5747 1.0784 0.9186 0.7129 0.6766 1.8821 1.3426 1.2373 1.2729 1.0179 1.7412 0.5549 1.2654 1.0581 1.8665 0.7073 0.6378 2.9698 1.7035 0.6148 0.5426 0.8308 1.0476 2.3341 0.7140 1.5814 0.9555 0.7534 0.7973 3.2387 2.2794 0.8302 2.6842 1.5685 1.6360 1.5463 1.0887 1.1606 2.3584 1.5718 1.2263 1.0009 1.3388 1.4354 1.6227 1.4714 1.8796 1.4347 2.0001 2.9885 1.7385 7.4450 1.3382 12.7155 4.6521 2.7215 1.3399 1.3434 3.5208 1.3929 2.6540 1.5054 8.9527 12.3254 10.6255 9.0470 18.3661 20.9421 5.4304 5.7017 6.1639 6.1760 6.2615 6.2395 6.2909 6.3736 6.4147 6.4593 6.5116 6.6256 6.6469 6.9759 8.1368 0.3134 0.8949 0.3047 0.5646 5.5367 0.6184 5.1711 6.6322 1.1722 10.0191 6.6210 4.2772 8.3491 1.8668 0.9310 6.4681 1.9428 2.6844 5.2688 5.1942 6.8433 8.7398 7.2130 6.5696 40.0292 7.3225 7.2256 0.0643 41.0830 26.0209 13.3573 127.8420 17.8775 19.0949 7.0695 7.1621 31.2061 4.4471 4.1441 19.0409 5.1149 5.7003 47.7648 10.4999 9.6353 23.3777 43.8904 177.4113 54.0037 52.3167 16.9818 0.1881 9.5909 30.8642 80.8171 6.8004 15.9347 1.8847 2.5254 0.3963 0.1827 2.3734 1.4737 29.3065 26.2091 7.0381 55.5367 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