Gaussian 09 GINC-KIMIK2068 CBGUSER 000186362 EM64L-G09RevD.01 9-Oct-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 326.3064999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24611.inp" -scrdir="/scratch/" chk=000186362.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186362 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 32 16 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 14 17 18 10 11 14 5 6 9 7 15 12 13 8 16 14 26 27 19 21 17 28 29 18 30 31 20 23 22 24 20 32 19 33 34 35 36 37 38 39 22 40 41 25 42 25 43 44 1.6713 1.4434 1.4401 1.4923 1.49 1.3526 1.4241 1.4463 1.422 1.4114 1.4539 1.4221 1.4229 1.506 1.4032 1.5047 1.1237 1.1151 1.4042 1.4526 1.537 1.1182 1.1137 1.5396 1.1156 1.1094 1.4526 1.4038 1.453 1.4045 1.354 1.093 1.3927 1.0943 1.1053 1.1045 1.1053 1.1052 1.0902 1.0902 1.3545 1.0903 1.09 1.3967 1.0888 1.3964 1.089 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 17 10 10 11 5 5 6 4 4 7 4 4 12 5 5 8 7 7 7 14 14 26 4 4 19 3 3 3 17 17 28 3 3 3 18 18 30 6 6 20 6 6 22 1 1 3 5 5 20 7 7 19 2 2 2 10 10 34 2 2 2 11 11 36 9 9 16 12 12 15 9 9 22 13 13 21 12 12 25 13 13 25 23 23 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 14 14 6 9 9 7 15 15 12 13 13 8 16 16 14 26 27 26 27 27 19 21 21 17 28 29 28 29 29 18 30 31 30 31 31 20 23 23 22 24 24 3 8 8 20 32 32 19 33 33 10 34 35 34 35 35 11 36 37 36 37 37 16 38 38 15 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 113.0705 111.4126 122.6039 124.891 120.1504 120.3095 119.5401 119.107 118.0592 122.8335 120.1492 120.1245 119.7263 121.4519 119.8638 118.6773 113.3807 107.8735 112.0826 109.2161 110.2271 103.5339 119.1905 119.0644 121.7449 109.0763 111.8393 108.1726 110.479 110.7841 106.4521 108.9838 108.1908 112.2834 109.9797 110.6731 106.6692 118.4878 119.5525 121.9594 118.7858 119.4008 121.8134 120.8328 118.0228 121.0762 121.9096 117.3035 120.7817 121.095 119.4244 119.4779 110.6938 102.2889 109.2252 112.0657 112.034 110.0899 110.0172 109.609 102.5355 111.9401 112.1949 110.1338 120.4186 119.8941 119.6868 121.2374 117.4731 121.2886 121.3088 117.4165 121.2747 121.176 117.5012 121.3227 120.2252 119.9217 119.853 120.3389 119.8286 119.8324 120.756 119.6184 119.6256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 18 18 18 17 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 6 6 9 9 5 5 9 9 5 5 6 6 4 4 15 15 4 4 7 7 4 4 13 13 4 4 12 12 5 5 5 16 16 16 5 5 8 8 7 7 26 26 27 27 4 4 21 21 4 4 19 19 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 23 23 6 6 20 20 6 6 24 24 6 6 22 22 5 5 32 32 7 7 33 33 9 9 40 40 12 12 42 42 13 13 43 43 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 24 24 24 24 17 17 17 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 15 15 15 15 12 12 12 12 13 13 13 13 8 8 8 8 8 8 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 20 20 20 20 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 25 10 34 35 11 36 37 17 28 29 17 28 29 18 30 31 18 30 31 1 8 1 8 7 15 7 15 12 13 12 13 19 21 19 21 8 16 8 16 20 32 20 32 20 23 20 23 22 24 22 24 14 26 27 14 26 27 19 33 19 33 1 3 1 3 1 3 16 38 16 38 22 40 22 40 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 15 39 15 39 25 42 25 42 21 41 21 41 25 43 25 43 12 39 12 39 9 38 9 38 13 41 13 41 24 44 24 44 23 44 23 44 -58.0691 -177.6255 65.7413 58.6338 -64.8658 178.163 -56.788 -179.2954 63.7888 111.7886 -10.7188 -127.6346 57.6536 -61.9103 -179.3597 -110.6099 129.8262 12.3768 8.3042 -174.7588 175.3133 -7.7496 -179.3116 0.8789 0.625 -179.1844 -0.3844 179.6642 179.6784 -0.273 0.3928 -179.7756 -179.6701 0.1615 179.557 -1.4179 -0.6431 178.382 -0.709 178.4658 179.4891 -1.3361 -0.3081 179.8885 179.6435 -0.16 0.1955 -179.8696 -179.756 0.1789 -131.8057 107.1179 -6.222 49.158 -71.9184 174.7417 1.2132 -178.1853 -179.7348 0.8667 -114.8633 68.1159 5.4543 -171.5664 118.5674 -58.4534 -0.625 179.0979 179.5481 -0.729 0.0271 -179.885 179.8542 -0.0579 55.4962 168.9884 -66.6854 178.8171 -67.6907 56.6355 -63.4656 50.0266 174.3528 -57.0682 65.0598 -170.5289 61.3793 -176.4927 -52.0815 178.9865 -58.8855 65.5258 0.4963 -179.1674 -179.7053 0.6311 0.0443 179.9342 -179.7521 0.1378 -0.0062 179.8742 -179.9395 -0.0591 -0.0826 179.9953 179.8502 -0.0718 0.0175 179.6683 -179.129 0.5217 -0.1746 -179.898 179.2236 -0.4998 -0.1061 -179.9819 179.8026 -0.0732 0.0534 179.9746 -179.8365 0.0846 -0.0339 -179.9551 179.8881 -0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 16117 LenP2D= 50885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.51D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00221 0.00576 0.00870 0.01014 0.01505 0.01518 0.01602 0.01634 0.01656 0.01688 0.01707 0.01736 0.01808 0.01824 0.01886 0.01978 0.01990 0.02003 0.02008 0.02077 0.02078 0.02086 0.02104 0.02109 0.02133 0.02135 0.02225 0.02261 0.02946 0.03115 0.03182 0.04227 0.04890 0.05032 0.05326 0.05472 0.05753 0.06193 0.06314 0.06434 0.08819 0.08897 0.09062 0.09118 0.10438 0.10880 0.11590 0.11708 0.13117 0.13426 0.15207 0.15990 0.15998 0.16000 0.16000 0.16001 0.16002 0.16007 0.16057 0.16642 0.16723 0.21708 0.22121 0.22389 0.22578 0.22703 0.23091 0.23535 0.24286 0.24554 0.24773 0.24911 0.25066 0.25419 0.25578 0.27469 0.28537 0.29781 0.31079 0.31323 0.31723 0.31790 0.32021 0.32182 0.32255 0.32468 0.32550 0.32928 0.33096 0.33115 0.33188 0.33198 0.33271 0.34377 0.34543 0.34777 0.34788 0.34797 0.34806 0.34848 0.34927 0.34959 0.35311 0.36443 0.36854 0.37601 0.38242 0.38646 0.38802 0.39103 0.39656 0.39924 0.40615 0.42868 0.43353 0.44460 0.44896 0.45136 0.45963 0.46050 0.46529 0.51035 0.52675 0.54534 0.61312 RFO step: Lambda=-7.59043599D-08. 1 2 3 0.00270426 0.00000265 0.00000000 0.00000129 0.00000015 0.00000015 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 R44 R45 R46 R47 R48 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.25804 2.78661 2.77617 2.80562 2.80961 2.59808 2.73729 2.72000 2.72656 2.70910 2.74222 2.72533 2.72971 2.89995 2.67726 2.89305 2.08589 2.09156 2.68187 2.73444 2.90976 2.08633 2.09327 2.92122 2.09464 2.07661 2.73064 2.68588 2.73455 2.68598 2.61449 2.06829 2.65880 2.07079 2.08214 2.09938 2.09905 2.08277 2.07169 2.07211 2.61222 2.07164 2.07164 2.66580 2.07154 2.66669 2.07163 2.06984 1.91647 1.95634 2.13679 2.19005 2.10268 2.09727 2.08324 2.08342 2.05396 2.14580 2.09917 2.09943 2.08458 2.12245 2.08009 2.08017 2.00042 1.90882 1.93236 1.85165 1.90399 1.85986 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0.00006 -0.00017 -0.00018 0.00004 -0.00029 -0.00029 -0.00007 0.00021 0.00024 0.00016 0.00019 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00001 0.00006 0.00005 -0.00003 -0.00005 -0.00006 -0.00008 -0.00004 -0.00007 0.00002 -0.00001 0.00007 0.00005 -0.00013 -0.00016 -0.00005 -0.00004 -0.00007 -0.00006 0.00005 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00004 3.25795 2.78660 2.77625 2.80570 2.80956 2.59793 2.73729 2.72001 2.72656 2.70916 2.74219 2.72532 2.72971 2.90008 2.67716 2.89294 2.08590 2.09157 2.68181 2.73444 2.90979 2.08632 2.09324 2.92130 2.09461 2.07667 2.73064 2.68585 2.73455 2.68595 2.61447 2.06829 2.65881 2.07078 2.08214 2.09936 2.09902 2.08275 2.07169 2.07210 2.61219 2.07163 2.07163 2.66578 2.07153 2.66667 2.07162 2.06984 1.91661 1.95622 2.13687 2.19008 2.10272 2.09722 2.08324 2.08346 2.05390 2.14582 2.09918 2.09944 2.08456 2.12203 2.08006 2.08062 2.00034 1.90898 1.93189 1.85190 1.90408 1.85994 2.07396 2.08239 2.12682 1.91933 1.88462 1.89250 1.94589 1.91456 1.90594 1.91764 1.89287 1.93756 1.90716 1.90568 1.90263 2.06571 2.08637 2.13109 2.07552 2.08114 2.12653 2.15615 2.08117 2.04586 2.12512 2.08339 2.07451 2.12356 2.07024 2.08928 1.94136 1.84235 1.91702 1.93192 1.91825 1.91159 1.94339 1.92433 1.84459 1.91202 1.92722 1.91132 2.10772 2.08145 2.09401 2.11957 2.06655 2.09705 2.11524 2.06481 2.10313 2.11050 2.06766 2.10502 2.10444 2.08096 2.09779 2.10857 2.07914 2.09547 2.10128 2.09114 2.09076 -1.02506 -3.12135 1.10256 1.02120 -1.10491 3.11432 -0.96384 -3.09058 1.12950 2.17195 0.04521 -2.01789 0.95807 -1.12550 3.06779 -2.17751 2.02210 -0.06779 -0.01945 3.12499 3.11555 -0.02320 -3.12700 0.01853 0.01757 -3.12009 -0.00605 3.13647 3.13259 -0.00807 0.00512 -3.14021 -3.13354 0.00432 -3.13778 -0.02930 -0.00034 3.10814 -0.01701 3.10510 3.12867 -0.03240 -0.00855 3.13876 3.13212 -0.00376 0.00594 -3.13753 -3.13473 0.00499 -2.64575 1.56078 -0.48341 0.52897 -1.54769 2.69130 0.01887 -3.10695 3.12814 0.00232 -1.88674 1.25213 0.22169 -2.92262 2.21936 -0.92495 -0.01615 3.12428 3.12928 -0.01348 0.00162 -3.14036 3.13936 -0.00262 0.99245 3.03487 -1.13446 3.08231 -1.15846 0.95540 -1.08745 0.95497 3.06883 -0.98523 1.14800 -3.02874 1.08957 -3.06038 -0.95393 -3.11406 -0.98083 1.12562 0.01043 -3.12470 -3.13704 0.01102 -0.00026 3.13951 -3.13592 0.00386 0.00004 3.13951 -3.13963 -0.00016 -0.00224 3.14060 3.13742 -0.00293 0.00258 3.13760 -3.11963 0.01539 0.00424 -3.13618 3.12989 -0.01053 -0.00381 3.13995 3.13817 -0.00125 0.00309 -3.14129 -3.13667 0.00214 -0.00181 -3.14062 3.13853 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.009564 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031060e-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 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 14 17 18 10 11 14 5 6 9 7 15 12 13 8 16 14 26 27 19 21 17 28 29 18 30 31 20 23 22 24 20 32 19 33 34 35 36 37 38 39 22 40 41 25 42 25 43 44 1.7241 1.4746 1.4691 1.4847 1.4868 1.3748 1.4485 1.4394 1.4428 1.4336 1.4511 1.4422 1.4445 1.5346 1.4167 1.5309 1.1038 1.1068 1.4192 1.447 1.5398 1.104 1.1077 1.5458 1.1084 1.0989 1.445 1.4213 1.4471 1.4214 1.3835 1.0945 1.407 1.0958 1.1018 1.1109 1.1108 1.1022 1.0963 1.0965 1.3823 1.0963 1.0963 1.4107 1.0962 1.4112 1.0963 1.0953 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 17 10 10 11 5 5 6 4 4 7 4 4 12 5 5 8 7 7 7 14 14 26 4 4 19 3 3 3 17 17 28 3 3 3 18 18 30 6 6 20 6 6 22 1 1 3 5 5 20 7 7 19 2 2 2 10 10 34 2 2 2 11 11 36 9 9 16 12 12 15 9 9 22 13 13 21 12 12 25 13 13 25 23 23 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 14 14 6 9 9 7 15 15 12 13 13 8 16 16 14 26 27 26 27 27 19 21 21 17 28 29 28 29 29 18 30 31 30 31 31 20 23 23 22 24 24 3 8 8 20 32 32 19 33 33 10 34 35 34 35 35 11 36 37 36 37 37 16 38 38 15 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 109.8058 112.0902 122.429 125.4804 120.4745 120.1645 119.3608 119.3714 117.6831 122.9451 120.2739 120.2888 119.4374 121.6074 119.1804 119.1851 114.6154 109.3673 110.716 106.092 109.0907 106.5621 118.8298 119.3134 121.8565 109.9691 107.9808 108.4412 111.4918 109.6957 109.1941 109.8764 108.4515 111.0097 109.2746 109.1801 109.0204 118.359 119.5396 122.1006 118.9202 119.2401 121.8396 123.5327 119.2433 117.2239 121.759 119.3677 118.8642 121.6719 118.6135 119.7086 111.2386 105.5624 109.8332 110.6866 109.9065 109.5243 111.3548 110.2532 105.6963 109.5487 110.4169 109.5039 120.7608 119.26 119.9792 121.4405 118.4026 120.1559 121.1939 118.3018 120.5044 120.9215 118.4659 120.6125 120.5758 119.2295 120.1945 120.8126 119.1263 120.0611 120.3938 119.8141 119.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 18 18 18 17 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 6 6 9 9 5 5 9 9 5 5 6 6 4 4 15 15 4 4 7 7 4 4 13 13 4 4 12 12 5 5 5 16 16 16 5 5 8 8 7 7 26 26 27 27 4 4 21 21 4 4 19 19 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 23 23 6 6 20 20 6 6 24 24 6 6 22 22 5 5 32 32 7 7 33 33 9 9 40 40 12 12 42 42 13 13 43 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 24 24 24 17 17 17 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 15 15 15 15 12 12 12 12 13 13 13 13 8 8 8 8 8 8 16 16 16 16 14 14 14 14 14 14 19 19 19 19 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 20 20 20 20 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 10 34 35 11 36 37 17 28 29 17 28 29 18 30 31 18 30 31 1 8 1 8 7 15 7 15 12 13 12 13 19 21 19 21 8 16 8 16 20 32 20 32 20 23 20 23 22 24 22 24 14 26 27 14 26 27 19 33 19 33 1 3 1 3 1 3 16 38 16 38 22 40 22 40 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 15 39 15 39 25 42 25 42 21 41 21 41 25 43 25 43 12 39 12 39 9 38 9 38 13 41 13 41 24 44 24 44 23 44 23 -58.7353 -178.8451 63.1693 58.5102 -63.3076 178.4405 -55.2067 -177.0601 64.7377 124.5641 2.7107 -115.4915 54.8739 -64.5098 175.7429 -124.8886 115.7278 -4.0195 -1.1155 179.0379 178.6237 -1.2229 -179.1708 1.0424 0.9989 -178.7879 -0.3365 179.7172 179.4951 -0.4511 0.2821 -179.93 -179.5501 0.2379 -179.7472 -1.6581 0.0279 178.117 -0.9613 177.9259 179.26 -1.8528 -0.4845 179.8401 179.4622 -0.2132 0.3348 -179.7711 -179.6119 0.2822 -151.4535 89.5848 -27.543 30.4575 -88.5042 154.368 1.066 -178.0419 179.2019 0.094 -108.1683 71.6851 12.6168 -167.5298 127.0598 -53.0868 -0.9079 179.0241 179.3098 -0.7582 0.0957 -179.9276 179.8769 -0.1464 56.8611 173.8893 -65.0009 176.6009 -66.371 54.7388 -62.3186 54.7095 175.8193 -56.4411 65.7845 -173.5376 62.4379 -175.3365 -54.6586 -178.4061 -56.1805 64.4974 0.5855 -179.046 -179.748 0.6206 -0.0143 179.8821 -179.677 0.2194 0.0005 179.8796 -179.8907 -0.0116 -0.1265 179.9455 179.7644 -0.1636 0.1503 179.7753 -178.7424 0.8827 0.2389 -179.6926 179.3373 -0.5942 -0.2156 179.9079 179.8082 -0.0683 0.1742 -179.9829 -179.7212 0.1217 -0.1025 -179.9455 179.8248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.3064999999998 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.035789 0.000000 2.634383 2.842547 0.000000 6.173751 5.804623 5.090578 0.000000 5.090119 5.358682 4.050562 1.424116 0.000000 7.512068 6.722923 6.227285 1.446260 2.487725 0.000000 3.760336 4.836202 3.146696 2.444543 1.411433 3.770697 0.000000 2.723994 4.936632 2.488873 3.840277 2.545263 5.032894 1.505991 0.000000 6.205601 5.788109 5.379833 1.422019 2.468660 2.478257 2.828385 4.333628 0.000000 3.024767 2.452326 1.492253 6.359197 5.450041 7.504665 4.496487 3.882262 6.460663 0.000000 4.052427 2.441812 1.490027 4.470403 3.571547 5.374315 3.177595 2.987137 4.961467 2.463841 0.000000 7.895588 7.187811 6.483026 2.485988 2.875832 1.422124 4.287071 5.246199 3.778165 7.831916 5.522735 0.000000 8.644699 7.497823 7.372761 2.486357 3.785735 1.422908 4.930848 6.301343 2.861505 8.550465 6.494505 2.460465 0.000000 1.671295 4.026029 1.352590 4.845499 3.692875 6.099472 2.516037 1.504650 5.099350 2.496291 2.520983 6.399008 7.289381 0.000000 5.687861 5.965482 4.476477 2.467713 1.453853 2.834651 2.516155 2.986213 3.779827 5.935996 3.824629 2.446135 4.257500 4.214644 0.000000 3.827067 4.833360 3.607348 2.803182 2.435857 4.249409 1.403182 2.503010 2.427281 4.657320 3.842632 5.119343 5.108214 2.984595 3.787568 0.000000 4.049234 1.443407 2.467506 6.310485 5.711517 7.429857 4.851216 4.695064 6.169260 1.537045 2.875996 7.954285 8.273406 3.471921 6.420168 4.688449 0.000000 4.839966 1.440149 2.466407 4.442826 3.998544 5.320978 3.681755 3.996146 4.603549 2.883553 1.539627 5.752821 6.174265 3.482884 4.587629 3.884274 2.405536 0.000000 5.161580 5.322943 4.732135 2.437515 2.825572 3.757995 2.434590 3.796643 1.404158 5.681536 4.682695 4.923411 4.265626 4.312921 4.278521 1.392737 5.396134 4.341980 0.000000 7.036710 6.812745 5.666835 2.841511 2.455230 2.470485 3.750617 4.340156 4.263504 7.081103 4.795167 1.452641 3.777257 5.534661 1.354026 4.890933 7.461212 5.396442 5.098863 0.000000 7.573792 6.698103 6.702401 2.477712 3.787809 2.840752 4.280751 5.786150 1.452587 7.682663 6.180289 4.262769 2.446131 6.508038 4.944269 3.767354 7.194653 5.590607 2.495588 5.127787 0.000000 8.632348 7.457504 7.547062 2.848536 4.272613 2.475305 5.104429 6.587564 2.447334 8.595095 6.820078 3.780020 1.453029 7.430069 5.125829 4.874583 8.133069 6.266434 3.729756 4.945158 1.354479 0.000000 9.282214 8.294917 7.781319 3.765734 4.279626 2.441846 5.690758 6.620920 4.920099 9.098174 6.720382 1.403849 2.820131 7.765721 3.730226 6.486708 9.174993 6.884750 6.173752 2.497964 5.093458 4.272935 0.000000 9.919137 8.561225 8.527210 3.765465 4.928881 2.441169 6.183817 7.473969 4.265921 9.715574 7.528906 2.817578 1.404466 8.504932 5.088592 6.477999 9.449288 7.235746 5.670001 4.269896 3.729885 2.497074 2.428112 0.000000 10.195110 8.913481 8.699940 4.254816 5.120147 2.808557 6.493970 7.604263 5.108253 9.953795 7.621465 2.428136 2.429772 8.705908 4.874270 7.057943 9.848191 7.542083 6.477818 3.771064 4.875896 3.771389 1.396744 1.396419 0.000000 2.694417 5.936859 3.393930 4.390890 3.169552 5.585445 2.137669 1.123744 4.793095 4.649872 4.086749 5.807625 6.822903 2.154018 3.584233 2.865983 5.530916 5.067892 4.158767 4.899764 6.219953 7.061295 7.165675 8.000167 8.141985 0.000000 3.450420 5.270379 2.804995 4.087547 2.669872 5.043051 2.184943 1.115056 4.886795 4.248580 2.991034 4.948017 6.412357 2.160434 2.520066 3.445122 5.201805 4.257882 4.615711 3.811338 6.312802 6.929887 6.246549 7.445453 7.369967 1.758586 0.000000 2.489894 3.419671 2.172230 7.002430 6.051118 8.240244 4.922783 4.149084 7.006650 1.118173 3.448794 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2.565655 6.860765 4.759432 2.198966 3.869639 5.932549 8.184729 8.296828 9.418602 10.329821 10.830253 11.184204 4.597807 4.525282 0.000000 3.822186 2.763002 2.114647 7.376965 6.355725 8.540932 5.305256 4.451187 7.497937 1.107709 2.738377 8.819194 9.650632 3.180789 6.763280 5.497742 2.178903 3.297421 6.630986 7.973389 8.751813 9.713327 10.111713 10.830721 11.035822 5.178597 4.465608 1.802791 0.000000 4.718273 2.761932 2.117150 5.735560 4.738108 6.641600 4.181219 3.633766 6.200640 2.737438 1.108434 6.715178 7.794241 3.213612 4.874248 4.807393 3.297645 2.179330 5.780120 5.878935 7.426579 8.116838 7.895720 8.814470 8.858241 4.627166 3.203390 3.733663 2.543186 0.000000 4.401822 3.427951 2.142340 3.949120 2.961144 4.912979 2.541175 2.457636 4.492080 3.421803 1.098897 5.099275 6.097993 2.681448 3.290138 3.319772 3.867564 2.171037 4.216033 4.364827 5.767028 6.437721 6.370929 7.179885 7.295728 3.545450 2.167543 4.231783 3.750060 1.797258 0.000000 5.399664 6.613102 4.567476 3.475696 2.204865 3.947284 2.778923 2.668275 4.702135 6.030682 4.186643 3.450640 5.391589 4.074823 1.094489 4.183596 6.837763 5.329749 4.959694 2.138698 5.958042 6.234457 4.644970 6.198264 5.891880 2.941886 2.008859 6.492620 6.320874 4.531628 3.197762 0.000000 3.075831 4.768527 3.158215 3.930836 3.445430 5.370135 2.166782 2.716245 3.445983 4.012180 3.819908 6.230777 6.217189 2.573828 4.694786 1.095814 4.219576 4.047725 2.169923 5.908235 4.672421 5.892164 7.624043 7.612118 8.220306 3.110811 3.732244 4.000391 5.030335 4.874627 3.693439 4.888078 0.000000 4.947184 2.064047 3.435744 7.885032 7.245101 9.105485 6.155469 5.826676 7.575327 2.187137 3.865303 9.712136 9.936763 4.517918 8.028379 5.788272 1.101821 3.333828 6.560083 9.187264 8.573032 9.662985 10.994923 11.189039 11.667377 6.621592 6.144157 2.591163 2.491741 4.083201 4.898275 7.881666 5.185915 0.000000 4.119193 2.126099 2.772596 6.392430 5.889243 7.683953 4.756622 4.734847 5.925203 2.184030 3.301119 8.446367 8.449798 3.589367 6.884485 4.144496 1.110942 2.686612 4.824425 8.054924 6.907358 8.071987 9.765104 9.766734 10.354927 5.521222 5.280329 2.510291 3.098721 3.989295 4.091969 6.898827 3.527869 1.807313 0.000000 4.950303 2.126451 2.778673 4.453191 4.141303 5.554053 3.496475 3.998145 4.213662 3.305305 2.184615 6.274737 6.303401 3.622610 5.089606 3.202710 2.692521 1.110772 3.603435 6.041927 5.173899 6.110109 7.504473 7.526361 8.052468 5.023410 4.293430 4.098198 3.993225 3.096375 2.480994 5.349000 3.314194 3.677539 2.491114 0.000000 6.072983 2.061319 3.438785 5.236439 4.848192 6.027079 4.547927 4.825121 5.359220 3.862305 2.189311 6.441831 6.814388 4.557168 5.377440 4.696697 3.336556 1.102153 5.102422 6.123484 6.238362 6.886864 7.508756 7.823253 8.131018 5.926818 4.700662 4.900164 4.080071 2.486760 2.543878 5.542411 4.945911 4.114293 3.675111 1.807216 0.000000 5.558054 5.876198 5.237518 3.457819 3.951237 4.660216 3.453728 4.719162 2.176431 6.027004 5.374488 5.936606 4.931196 4.946959 5.401038 2.173228 5.704989 5.032248 1.096293 6.208405 2.732413 4.109011 7.133609 6.335630 7.299945 5.133198 5.567088 6.184265 7.046198 6.479031 5.058397 6.040334 2.497870 6.614031 4.819574 3.971298 5.606629 0.000000 7.827836 8.307229 6.777763 3.950773 3.470011 3.466944 4.686152 5.047427 5.393459 8.223310 6.054185 2.190358 4.678278 6.454857 2.154227 5.915524 8.822216 6.901620 6.210323 1.096513 6.224102 5.941473 2.732395 4.923060 4.136954 5.296241 4.428665 8.807748 8.463992 6.301364 4.982934 2.462782 6.839649 9.874494 8.866344 6.882808 6.772024 7.287842 0.000000 7.876472 7.475557 7.214953 3.476896 4.693184 3.953109 4.946591 6.450473 2.190839 8.130500 6.940374 5.395183 3.460263 7.027545 5.945016 4.127969 7.683241 6.445902 2.726395 6.223373 1.096262 2.156629 6.209943 4.660204 5.906370 6.882752 7.065679 8.465006 9.055717 7.968739 6.396501 6.879157 4.823893 8.597803 6.888082 5.420452 6.641176 2.494073 7.298570 0.000000 9.725005 9.029039 8.800391 3.966505 5.414988 3.476099 6.238767 7.757992 3.463262 9.887395 8.217309 4.681518 2.192717 8.646596 6.229032 5.902778 9.516065 7.813764 4.659898 5.939594 2.157771 1.096263 4.926944 2.730310 4.136100 8.185068 8.102361 10.370258 10.679916 9.102975 7.462506 7.307588 6.822369 10.479140 8.885338 6.960915 7.711397 4.820249 6.859172 2.497041 0.000000 9.931423 9.820875 8.758366 4.673159 4.957482 3.465015 6.375116 7.140205 5.936814 10.176065 7.877200 2.177938 3.949144 8.529504 4.115595 7.310807 10.508815 8.363121 7.135355 2.737573 6.208383 5.396055 1.096211 3.441897 2.178802 7.434118 6.686191 10.824125 10.495001 8.206214 6.802128 4.800705 8.364471 11.567224 10.437878 8.189427 8.036768 8.089760 2.503119 7.287994 6.006605 0.000000 10.934277 10.212342 9.826192 4.673826 5.953240 3.463867 7.161030 8.535331 4.932465 11.068770 9.029024 3.943890 2.176900 9.674019 6.205648 7.296000 10.880216 8.852709 6.334485 5.388570 4.108070 2.731880 3.440960 1.096260 2.177839 8.933176 8.588721 11.661660 11.700454 9.726664 8.108157 7.277186 8.347161 11.894291 10.442048 8.226107 8.553237 6.811362 6.003017 4.819958 2.495992 4.346015 0.000000 11.432354 10.886390 10.230431 5.384876 6.244686 3.945517 7.650065 8.749156 6.221599 11.584159 9.316689 3.449545 3.451844 10.059569 5.899296 8.219928 11.640014 9.446479 7.614491 4.678869 5.895331 4.678325 2.173975 2.174162 1.095313 9.093381 8.511492 12.241306 12.036810 9.797843 8.290451 6.811363 9.315609 12.684659 11.404422 9.067901 9.048894 8.351027 4.837341 6.826528 4.832552 2.506582 2.504502 0.000000 0.4171943 0.1124083 0.1090622 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= 282 282 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15863 LenP2D= 49807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1376.14618920398 -1376.24910732506 -0.102918121075 -1376.38301901803 -0.133911692974 -1376.38352373920 -0.000504721166 -1376.40722295163 -0.023699212432 -1376.41076322664 -0.003540275012 -1376.41094263147 -0.000179404827 -1376.41096194586 -0.000019314393 -1376.41096722433 -0.000005278466 -1376.41135621036 -0.000388986033 -1376.41137971638 -0.000023506023 -1376.41137324818 0.000006468199 -1376.41138044032 -0.000007192139 -1376.41138067150 -0.000000231179 -1376.41138067408 -0.000000002575 -1376.41138067445 -0.000000000375 -1376.41138067459 -0.000000000140 -1376.41138067456 0.000000000031 -1376.41138067 18 1.371346129820e+03 -7.699610479473e+03 2.712360463285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84571013e-01 1.32010132e+00 -1.49501525e-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 43 44 16 8 7 6 6 6 6 6 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 0.016199274 -0.038516732 0.003174028 0.004646391 0.014592478 -0.014458591 -0.000868625 0.019064920 -0.012673199 -0.011533508 0.011602562 0.002498964 -0.001268371 0.006994498 0.008419022 0.010188347 -0.010885360 -0.002722508 0.002934305 0.000906052 0.003508971 -0.005405491 -0.000490122 0.022766003 -0.012505042 0.001034402 -0.009766071 0.011950320 -0.004386524 0.002039788 -0.003178263 0.005083121 0.009210617 0.012401970 -0.000658100 0.009414932 -0.002365054 -0.009944404 -0.012235423 0.002617278 -0.001008536 0.008466512 0.017244090 -0.018061634 -0.005286250 0.005774762 -0.007674310 -0.002532944 0.008620939 0.001439085 -0.003977094 -0.004338543 0.010139842 -0.000530390 -0.000503166 -0.006377344 -0.006121087 -0.019576372 0.016347548 0.000997235 0.018562367 -0.016460710 -0.001479655 -0.014912896 0.018641654 0.007027742 -0.000433309 0.005675573 0.005686315 -0.006715407 0.001481874 -0.003903527 -0.008131660 0.008662802 0.002147425 0.007019553 0.007543589 -0.009396221 0.001243594 -0.002414384 -0.006842669 -0.010484914 0.006322332 0.003061256 -0.004908971 -0.000080141 -0.002540113 -0.001852056 -0.003782113 -0.003648586 0.005228534 -0.003663869 -0.003864116 -0.001525709 0.003236088 0.002778805 0.002011905 0.000053189 0.000813589 0.001846589 -0.007068891 0.003341278 0.000174656 -0.006141224 0.001923062 -0.003995016 -0.002010346 0.003769601 -0.004764358 -0.001965485 0.005658501 -0.001458435 -0.002147503 -0.003273916 0.001298269 0.002268841 0.003456311 -0.001128052 -0.002277560 -0.003331443 -0.003337317 -0.000180022 -0.002958522 0.001280457 0.002707796 0.003920736 -0.003536638 -0.000234185 -0.003185293 -0.002516431 0.002631254 0.000646924 0.038516732 0.008313595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1376.42694608650 -1376.42699059835 -0.000044511849 -1376.42699039500 0.000000203353 -1376.42699083360 -0.000000438601 -1376.42699087833 -0.000000044733 -1376.42699089130 -0.000000012973 -1376.42699089192 -0.000000000620 -1376.42699089207 -0.000000000145 -1376.42699089204 0.000000000031 -1376.42699089 9 1.370391006691e+03 -7.600534691410e+03 2.663344698742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.000006460 0.000007159 -0.000006260 -0.000000453 -0.000005352 0.000003455 -0.000008544 0.000001381 0.000004517 -0.000011461 -0.000006452 -0.000010581 -0.000002134 -0.000014219 0.000001175 -0.000008739 -0.000008603 -0.000005482 -0.000007389 -0.000013056 326.3064999999998 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186362 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.3064999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25482.inp" -scrdir="/scratch/" chk=000186362-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186362 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 32 16 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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| 0.000170 0.000050 0.032836 0.013690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.760044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.3720453407 296 688 296 91 91 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 44 44 44 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 0 0 326.3064999999998 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286860 0.000000 2.735223 2.898427 0.000000 6.273334 6.471707 5.351477 0.000000 5.191994 5.929298 4.311963 1.448511 0.000000 7.622056 7.530875 6.580007 1.439362 2.506934 0.000000 3.820041 5.140789 3.194357 2.488046 1.433594 3.808246 0.000000 2.809816 5.082595 2.481879 3.910709 2.591553 5.098380 1.534589 0.000000 6.266882 6.329075 5.505499 1.442835 2.506053 2.487979 2.876729 4.410519 0.000000 3.128928 2.488059 1.484669 6.680700 5.742939 7.931739 4.577284 3.883273 6.654607 0.000000 4.145783 2.490333 1.486779 4.874500 3.946375 5.912113 3.256121 2.942149 5.201219 2.464750 0.000000 8.044268 8.067995 6.939096 2.498929 2.901047 1.442184 4.334396 5.316705 3.811029 8.357720 6.177299 0.000000 8.758047 8.343244 7.716229 2.501125 3.827959 1.444500 4.989059 6.388342 2.875375 8.985355 7.024411 2.492826 0.000000 1.724078 4.193741 1.374843 5.025276 3.867909 6.315264 2.579897 1.530938 5.214774 2.506716 2.544323 6.666395 7.509356 0.000000 5.827043 6.628218 4.877932 2.481328 1.451118 2.853093 2.534489 3.028347 3.810763 6.355006 4.365911 2.467336 4.297513 4.452359 0.000000 3.833904 4.984517 3.466818 2.835138 2.458223 4.274450 1.416744 2.546069 2.456861 4.568586 3.737109 5.161199 5.149149 2.948990 3.809531 0.000000 4.264239 1.474610 2.477219 6.797488 6.143621 8.025859 5.068009 4.808637 6.536441 1.539780 2.884457 8.629852 8.890564 3.591230 6.947205 4.745080 0.000000 5.046994 1.469083 2.482535 5.085693 4.559564 6.094849 3.952989 4.111349 5.092818 2.883218 1.545844 6.600222 6.958139 3.623083 5.242625 3.977259 2.408471 0.000000 5.172990 5.615333 4.676552 2.463869 2.855053 3.776782 2.465755 3.856050 1.419185 5.682399 4.695447 4.962718 4.294477 4.330436 4.304926 1.406974 5.554496 4.570844 0.000000 7.209377 7.629499 6.156226 2.854340 2.476560 2.479438 3.796971 4.411784 4.297095 7.614177 5.462410 1.444990 3.802051 5.821991 1.383529 4.934294 8.110651 6.192552 5.138308 0.000000 7.619341 7.289639 6.832529 2.493971 3.822297 2.857012 4.323596 5.857507 1.447001 7.893429 6.443814 4.299017 2.461824 6.619340 4.974659 3.790582 7.588562 6.109346 2.505116 5.157923 0.000000 8.721833 8.206154 7.794007 2.870347 4.318793 2.490431 5.166982 6.678271 2.465078 8.935209 7.228101 3.808341 1.447061 7.607191 5.163887 4.921924 8.662819 6.937537 3.765858 4.969687 1.382325 0.000000 9.454664 9.264127 8.293351 3.791721 4.322275 2.474106 5.755482 6.708969 4.962006 9.697824 7.440299 1.421307 2.852939 8.065628 3.771364 6.544275 9.927095 7.797375 6.225774 2.508164 5.137688 4.299860 0.000000 10.057637 9.499026 8.941189 3.791132 4.979286 2.472377 6.253439 7.570715 4.296629 10.233056 8.143622 2.847636 1.421358 8.762089 5.135099 6.533757 10.149234 8.095594 5.715641 4.292323 3.765631 2.506858 2.448611 0.000000 10.364287 9.911381 9.192490 4.289563 5.176066 2.850204 6.571111 7.706383 5.153702 10.548967 8.323658 2.459661 2.463012 9.002738 4.926983 7.124624 10.613037 8.464836 6.536368 3.794212 4.924828 3.796560 1.410678 1.411152 0.000000 2.729793 6.085093 3.351377 4.383605 3.096710 5.523058 2.167211 1.103803 4.881825 4.618000 4.007382 5.684463 6.810298 2.121071 3.401373 3.043489 5.654544 5.186813 4.317457 4.735491 6.304123 7.113969 7.046650 7.966198 8.067014 0.000000 3.568576 5.201872 2.722591 4.160485 2.736732 5.135996 2.186691 1.106807 4.935958 4.147097 2.792663 5.075944 6.514420 2.162679 2.655200 3.429144 5.147511 4.166961 4.623341 3.972424 6.357815 7.009469 6.397238 7.568648 7.518699 1.771977 0.000000 2.510956 3.450509 2.105977 7.154994 6.193280 8.479491 4.892319 4.087947 7.042407 1.104037 3.402434 8.950315 9.534741 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3.947284 2.778924 2.668275 4.702135 6.030681 4.186643 3.450640 5.391589 4.074822 1.094490 4.183596 6.837764 5.329749 4.959694 2.138699 5.958043 6.234458 4.644971 6.198265 5.891881 2.941886 2.008858 6.492619 6.320874 4.531628 3.197761 0.000000 3.075832 4.768526 3.158215 3.930836 3.445430 5.370135 2.166782 2.716245 3.445984 4.012180 3.819908 6.230776 6.217190 2.573828 4.694785 1.095814 4.219576 4.047724 2.169923 5.908235 4.672420 5.892164 7.624043 7.612118 8.220306 3.110811 3.732244 4.000391 5.030336 4.874627 3.693439 4.888078 0.000000 4.947184 2.064047 3.435744 7.885033 7.245102 9.105485 6.155469 5.826676 7.575328 2.187137 3.865303 9.712136 9.936763 4.517918 8.028378 5.788272 1.101820 3.333828 6.560083 9.187264 8.573032 9.662985 10.994922 11.189039 11.667377 6.621592 6.144158 2.591163 2.491740 4.083201 4.898275 7.881666 5.185915 0.000000 4.119193 2.126099 2.772596 6.392431 5.889243 7.683953 4.756622 4.734847 5.925204 2.184030 3.301118 8.446367 8.449798 3.589367 6.884485 4.144496 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8.646595 6.229032 5.902778 9.516065 7.813764 4.659897 5.939593 2.157771 1.096262 4.926943 2.730310 4.136100 8.185067 8.102360 10.370258 10.679916 9.102974 7.462505 7.307588 6.822368 10.479140 8.885337 6.960915 7.711397 4.820248 6.859171 2.497041 0.000000 9.931424 9.820875 8.758366 4.673158 4.957482 3.465015 6.375116 7.140206 5.936813 10.176065 7.877200 2.177938 3.949144 8.529504 4.115595 7.310807 10.508815 8.363121 7.135355 2.737573 6.208384 5.396055 1.096211 3.441897 2.178802 7.434118 6.686191 10.824125 10.495001 8.206214 6.802127 4.800706 8.364471 11.567224 10.437878 8.189427 8.036768 8.089760 2.503119 7.287993 6.006605 0.000000 10.934277 10.212342 9.826192 4.673826 5.953240 3.463866 7.161030 8.535332 4.932464 11.068770 9.029024 3.943890 2.176899 9.674019 6.205648 7.296000 10.880216 8.852709 6.334484 5.388569 4.108071 2.731880 3.440960 1.096260 2.177839 8.933175 8.588721 11.661660 11.700454 9.726664 8.108157 7.277187 8.347161 11.894291 10.442047 8.226107 8.553237 6.811361 6.003017 4.819959 2.495991 4.346015 0.000000 11.432354 10.886390 10.230432 5.384875 6.244686 3.945517 7.650065 8.749157 6.221599 11.584159 9.316689 3.449545 3.451844 10.059570 5.899296 8.219929 11.640015 9.446480 7.614491 4.678869 5.895332 4.678325 2.173975 2.174162 1.095313 9.093381 8.511492 12.241307 12.036810 9.797843 8.290451 6.811363 9.315609 12.684660 11.404422 9.067901 9.048894 8.351027 4.837341 6.826528 4.832552 2.506582 2.504502 0.000000 C22H19NOS 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 0 0 326.3064999999998 AuxInfo=1/0/N:25,24,23,22,21,19,16,20,15,10,11,17,18,8,13,12,9,7,5,14,6,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:44S1ONC3C3C3C3CC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3;s3;s6;s6;s1s3s8;s5;s7;s2s10;s2s11;s9s16;s12s15;s9;s13s21;s12;s13;s23s24;s8;s8;s10;s10;s11;s11;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171944 0.1124083 0.1090622 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= 18528 NPrTT= 94109 LenC2= 15863 LenP2D= 49807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1376.17574430122 -1376.26967681702 -0.093932515802 -1376.38110244736 -0.111425630336 -1375.87986898717 0.501233460186 -1376.36695680741 -0.487087820236 -1376.42438405462 -0.057427247213 -1376.42657624135 -0.002192186727 -1376.42689289595 -0.000316654604 -1376.42691368256 -0.000020786606 -1376.42691271474 0.000000967816 -1376.42686169989 0.000051014849 -1376.42687891432 -0.000017214426 -1376.42687797061 0.000000943711 -1376.42687902111 -0.000001050498 -1376.42687903493 -0.000000013819 -1376.42687903558 -0.000000000649 -1376.42687903580 -0.000000000221 -1376.42687903580 0.000000000002 -1376.42687903579 0.000000000005 -1376.42687904 19 1.370391762674e+03 -7.600536233937e+03 2.663345546887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.49D+03 3.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.12D+02 3.16D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 3.16D+00 1.23D-01. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.91D-03 3.67D-03. 99 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.30D-07 4.40D-05. 15 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.03D-11 3.92D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 8.62D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.843 -8.732 240.448 -61.384 -28.537 204.076 869.104 -12.630 519.721 -222.754 -98.692 454.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9269S Mon Oct 9 16:36:03 2017 -88.02855 -18.77425 -14.05801 -9.98508 -9.95686 -9.95501 -9.95280 -9.94002 -9.92954 -9.92790 -9.92563 -9.92475 -9.92460 -9.92428 -9.92362 -9.92067 -9.91704 -9.91653 -9.91480 -9.91431 -9.91388 -9.91379 -9.91365 -9.91299 -9.91003 -7.63047 -5.65391 -5.64755 -5.64087 -0.95030 -0.89246 -0.82014 -0.78429 -0.76374 -0.74415 -0.72505 -0.72202 -0.70425 -0.68610 -0.67202 -0.66218 -0.63817 -0.62955 -0.60185 -0.57705 -0.57381 -0.56668 -0.56166 -0.55051 -0.50393 -0.49799 -0.47668 -0.47100 -0.46550 -0.45088 -0.44369 -0.43966 -0.43654 -0.43059 -0.42540 -0.40707 -0.40048 -0.39833 -0.39165 -0.38714 -0.38076 -0.37605 -0.37204 -0.36223 -0.36136 -0.35858 -0.35445 -0.34338 -0.33711 -0.33210 -0.32943 -0.32510 -0.31160 -0.30486 -0.29787 -0.29355 -0.28473 -0.27166 -0.27086 -0.25275 -0.23751 -0.22281 -0.21826 -0.19101 -0.18640 -0.16995 -0.09318 -0.06347 -0.06181 -0.04811 -0.02522 0.00408 0.03778 0.04947 0.06385 0.06834 0.07332 0.08142 0.09032 0.09587 0.10016 0.10034 0.10632 0.10851 0.11270 0.12244 0.12316 0.12541 0.12900 0.13930 0.14457 0.14811 0.15609 0.15734 0.16090 0.16240 0.16462 0.16790 0.17323 0.17729 0.18819 0.19011 0.20157 0.20377 0.20897 0.21235 0.21541 0.22435 0.22983 0.23613 0.23949 0.24087 0.25068 0.25451 0.26168 0.27055 0.27631 0.27867 0.28180 0.28918 0.29309 0.29738 0.30355 0.30795 0.31747 0.32276 0.32477 0.32715 0.32885 0.33076 0.33241 0.33634 0.34170 0.34966 0.35390 0.35546 0.36037 0.36559 0.36884 0.37002 0.37134 0.37606 0.37932 0.38625 0.39257 0.39738 0.39954 0.40412 0.40755 0.41716 0.42205 0.43440 0.43801 0.44337 0.45068 0.45718 0.45938 0.46127 0.47393 0.47663 0.48140 0.49442 0.50093 0.51041 0.52130 0.52827 0.54010 0.54565 0.56286 0.56749 0.57817 0.57975 0.59804 0.61581 0.62030 0.62099 0.63213 0.63567 0.65242 0.65783 0.66269 0.66405 0.68557 0.68879 0.70085 0.70707 0.71959 0.72287 0.75406 0.76224 0.78581 0.82145 0.84025 0.84536 0.87098 0.87435 0.89007 0.90053 0.92679 0.93359 0.94265 0.94526 0.95418 0.96414 0.97005 0.98577 0.98969 0.99281 0.99818 1.00277 1.01146 1.01578 1.03295 1.03660 1.06765 1.07612 1.09823 1.10715 1.12619 1.13607 1.14863 1.15701 1.16554 1.17740 1.18778 1.20401 1.21264 1.22623 1.25117 1.25454 1.26119 1.29200 1.30227 1.33151 1.38274 1.41901 1.43644 1.44460 1.46281 1.49329 1.50210 1.68901 5.16111 5.19726 5.22298 7.43585 22.25387 22.44609 22.47788 22.49726 22.51319 22.52278 22.53393 22.58492 22.59801 22.60374 22.61884 22.63832 22.64476 22.66954 22.68834 22.69891 22.74006 22.75748 22.77335 22.77750 22.78838 22.82104 31.48629 41.50751 191.67455 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 43 44 S O N C C C C C 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 -0.044897 -0.238173 -0.031834 -0.006186 0.283379 -0.014327 0.290478 -0.536215 0.482505 -0.357257 -0.382007 0.490271 0.471310 -0.295911 -0.455113 -0.400732 -0.302149 -0.302467 -0.518904 -0.514857 -0.485404 -0.487108 -0.469072 -0.463852 -0.243458 0.291109 0.216711 0.257945 0.231384 0.237140 0.254472 0.228346 0.262027 0.228147 0.204957 0.214942 0.226838 0.244678 0.236955 0.241722 0.238877 0.244392 0.242628 0.228710 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.044897 -0.238173 -0.031834 -0.006186 0.283379 -0.014327 0.290478 -0.028395 0.482505 0.132072 0.109605 0.490271 0.471310 -0.295911 -0.226767 -0.138705 0.130954 0.139313 -0.274226 -0.277902 -0.243682 -0.248231 -0.224680 -0.221224 -0.014748 0.00000 -1.03757186e+00 2.81018864e-01 1.12400457e+00 4.07842521e+02 -8.73232325e+00 2.40448081e+02 -6.13837665e+01 -2.85368523e+01 2.04075819e+02 -12.4298 -9.9350 -7.1658 -0.0009 -0.0007 -0.0002 5.2369 23.4064 50.3514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.8135 23.3503 50.1903 55.8403 71.0929 98.9564 124.0034 158.5417 173.9272 196.1272 215.7984 262.7847 278.7067 285.0278 307.4937 334.0739 359.1248 397.8320 401.6286 410.9165 415.9996 440.5317 452.2310 474.2839 485.9496 495.3909 508.5035 512.2550 525.7810 546.3272 555.6800 575.9173 593.1143 624.6767 688.0833 690.6454 696.2131 722.5133 742.6023 759.6520 768.9226 797.4664 808.5344 814.1792 828.8561 830.8315 839.9004 860.0839 867.0399 877.4499 902.8792 915.5350 944.5848 969.3044 970.8531 976.7597 985.3827 991.5849 1008.7377 1024.6356 1041.5413 1045.2755 1069.3722 1090.1413 1104.3391 1110.5526 1117.0147 1155.7600 1164.6473 1174.7835 1183.6755 1190.5284 1193.9406 1211.4615 1229.1934 1243.3788 1248.4270 1253.8454 1258.6145 1268.9716 1278.7898 1291.7197 1326.6791 1332.3075 1340.0096 1347.6417 1368.1445 1376.3984 1390.1071 1407.5853 1425.5160 1430.9289 1436.5410 1437.5931 1445.0895 1449.3970 1457.3050 1462.6988 1464.9860 1474.2551 1494.0609 1512.6789 1548.2116 1593.5980 1604.0228 1610.6161 1635.9501 2961.0490 2963.8008 2986.5054 2989.7277 2992.3727 3055.3081 3062.2481 3087.4170 3091.9360 3117.6368 3121.1329 3122.6692 3123.7655 3124.9864 3133.4256 3143.3131 3146.4292 3153.9438 3158.1835 5.8399 5.8747 4.2372 4.6570 6.2281 4.6711 4.4059 7.1472 3.6176 3.3981 3.8953 4.5702 3.2094 3.3217 3.4068 2.9334 5.0658 2.3390 4.2331 4.1022 3.5195 2.9912 6.3737 3.9411 4.5729 3.6029 5.1328 3.8218 4.7798 3.0414 3.8309 5.2836 3.4800 3.0625 6.8283 4.1191 3.8854 3.2740 2.9774 5.5014 1.2796 4.3241 4.2912 1.4320 1.6878 2.0628 2.9527 3.1305 4.6411 1.7463 2.5022 1.4567 2.1519 4.2522 1.3668 1.4418 1.3978 1.4174 2.4691 2.4242 3.2646 2.5029 3.5017 2.0506 2.2385 2.4461 3.2878 1.3630 1.5989 1.4150 1.5197 1.0858 1.2938 1.8838 1.9232 1.9517 1.5301 1.3383 2.2191 1.4094 1.3128 1.5416 1.2557 2.9824 1.2333 1.3377 1.2650 3.5823 2.5713 2.6059 4.0931 5.5950 2.1087 1.6220 1.0788 1.0811 1.1024 1.8951 1.7460 1.7602 4.8316 3.7958 4.9114 6.7032 6.9572 6.4067 7.5043 1.0677 1.0677 1.0630 1.0643 1.0625 1.0965 1.1018 1.0972 1.0984 1.0940 1.0865 1.0871 1.0867 1.0864 1.0918 1.0970 1.0980 1.0956 1.0989 0.0003 0.0019 0.0063 0.0086 0.0185 0.0270 0.0399 0.1058 0.0645 0.0770 0.1069 0.1859 0.1469 0.1590 0.1898 0.1929 0.3849 0.2181 0.4023 0.4081 0.3589 0.3420 0.7680 0.5223 0.6362 0.5209 0.7820 0.5909 0.7785 0.5348 0.6970 1.0325 0.7213 0.7041 1.9048 1.1576 1.1096 1.0070 0.9674 1.8705 0.4457 1.6202 1.6528 0.5593 0.6832 0.8389 1.2272 1.3644 2.0557 0.7922 1.2018 0.7194 1.1313 2.3539 0.7590 0.8105 0.7996 0.8211 1.4803 1.4996 2.0866 1.6112 2.3593 1.4358 1.6084 1.7775 2.4170 1.0727 1.2778 1.1506 1.2545 0.9067 1.0866 1.6289 1.7120 1.7778 1.4051 1.2396 2.0712 1.3372 1.2649 1.5155 1.3022 3.1190 1.3047 1.4313 1.3951 3.9985 2.9275 3.0419 4.9006 6.7497 2.5639 1.9750 1.3273 1.3381 1.3794 2.3888 2.2078 2.2540 6.3544 5.1174 6.9360 10.0298 10.5464 9.7919 11.8331 5.5155 5.5261 5.5860 5.6048 5.6057 6.0308 6.0874 6.1622 6.1868 6.2650 6.2358 6.2454 6.2474 6.2508 6.3157 6.3858 6.4044 6.4214 6.4579 0.2164 0.1999 0.8371 2.2640 2.5241 0.3559 0.0962 0.1365 1.9791 4.3710 10.9979 0.0205 6.8633 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