Gaussian 09 GINC-KIMIK2031 CBGUSER 000253941 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.23370319999975 0 1 AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27677.inp" -scrdir="/scratch/" chk=000253941.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 000253941 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 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 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 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 17 17 18 19 20 20 20 22 23 23 23 24 24 24 25 25 25 15 22 19 12 14 11 18 16 18 21 22 14 16 17 16 21 34 12 13 26 15 27 14 28 29 30 31 32 19 33 20 21 24 35 36 23 25 37 38 39 40 41 42 43 44 1.818 1.8153 1.3326 1.4607 1.4294 1.4566 1.3955 1.2152 1.203 1.2064 1.1968 1.5026 1.4379 1.4037 1.413 1.4416 1.0321 1.5489 1.5322 1.1107 1.5162 1.1147 1.5366 1.1073 1.1082 1.1216 1.1137 1.1066 1.3566 1.1048 1.5006 1.4671 1.5225 1.1133 1.1145 1.4959 1.5241 1.1146 1.1149 1.0976 1.0981 1.1002 1.0964 1.0985 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 11 14 14 16 16 16 21 4 4 4 12 12 13 3 3 3 11 11 15 11 11 11 14 14 28 3 3 3 9 9 13 1 1 1 12 12 31 5 5 9 9 9 19 4 4 6 2 2 17 18 18 18 24 24 35 7 7 10 1 1 8 22 22 22 25 25 37 20 20 20 39 39 40 23 23 23 42 42 43 1 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 14 18 16 17 17 21 34 34 12 13 26 13 26 26 11 15 27 15 27 27 14 28 29 28 29 29 9 13 30 13 30 30 12 31 32 31 32 32 9 10 10 19 33 33 6 20 20 17 21 21 24 35 36 35 36 36 10 19 19 8 23 23 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.8504 111.8028 118.6541 117.6734 120.9144 121.0175 125.6837 116.5239 117.7871 104.2806 108.5386 109.0168 106.012 114.8313 113.6106 106.6781 105.0566 105.8121 113.8798 111.7834 112.8505 105.6914 111.3174 111.3203 110.5359 112.9621 105.1373 107.5654 107.5674 105.3556 112.1995 108.2091 115.456 105.0658 110.9357 108.3662 112.2293 113.1395 107.0899 121.1973 122.3562 116.4197 120.0169 116.8851 123.0904 120.5042 107.8957 131.5932 120.1078 115.1008 124.791 110.5585 110.9284 108.3719 110.7494 110.5734 105.5232 118.3979 129.5642 112.0376 119.9585 110.2192 129.8218 111.6483 110.0086 109.9537 110.0498 110.0482 104.9216 111.9959 110.9362 111.6874 107.2427 107.3469 107.3853 111.1923 111.6154 111.6096 107.7356 107.7226 106.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 15 15 14 14 14 12 12 12 18 18 18 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 34 34 16 16 34 34 4 4 4 13 13 13 26 26 26 4 4 4 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 11 11 11 28 28 28 29 29 29 9 9 33 33 4 4 4 6 6 6 2 2 17 17 18 18 18 35 35 35 36 36 36 1 1 1 8 8 8 22 22 22 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 22 22 12 12 12 14 14 14 11 11 11 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 12 31 32 8 23 11 15 27 9 13 30 12 13 26 6 20 3 13 30 3 13 30 5 10 5 10 19 33 19 33 5 9 5 9 7 19 7 19 3 15 27 3 15 27 3 15 27 14 28 29 14 28 29 14 28 29 1 31 32 1 31 32 1 31 32 3 9 30 3 9 30 3 9 30 2 21 2 21 24 35 36 24 35 36 7 10 7 10 39 40 41 39 40 41 39 40 41 25 37 38 25 37 38 42 43 44 42 43 44 42 43 44 -120.2949 1.2023 118.4956 0.7726 -179.4625 -6.2023 -127.4149 112.9726 -107.4348 13.6239 137.2984 142.6636 -104.6573 19.565 0.2833 -178.8665 -112.583 129.3102 0.7788 60.2778 -57.829 173.6396 -7.3017 174.5362 179.8452 1.6832 -174.7185 6.2538 -2.0973 178.875 -179.1261 -0.9872 1.7356 179.8744 -179.5928 0.6037 -0.4643 179.7322 110.7419 -133.8409 -4.4754 -3.7376 111.6796 -118.955 -130.0313 -14.6141 114.7514 -100.1358 139.8139 22.864 11.3892 -108.6612 134.389 138.4206 18.3702 -98.5796 -41.3333 -161.9812 76.6936 -157.7 81.652 -39.6731 73.4735 -47.1744 -168.4995 -15.3276 102.778 -132.6074 105.2341 -136.6604 -12.0458 -137.2777 -19.1722 105.4424 -178.4407 1.7674 0.5242 -179.2677 -134.4252 -11.1587 104.241 46.5542 169.8208 -74.7796 -0.557 179.2187 179.2442 -0.9801 66.1768 -174.0325 -54.2677 -57.1933 62.5973 -177.6378 -173.8016 -54.011 65.7539 179.9125 57.4277 -57.6433 -0.3527 -122.8375 122.0915 179.9506 -59.7138 59.6355 -57.5882 62.7474 -177.9034 57.5606 177.8962 -62.7546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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= 15071 LenP2D= 45652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.56D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00058 0.00133 0.00287 0.00323 0.00409 0.00428 0.00478 0.00520 0.00641 0.01058 0.01263 0.01306 0.01384 0.01831 0.01900 0.01930 0.02161 0.02225 0.03071 0.03281 0.03788 0.03896 0.04122 0.04269 0.04357 0.04463 0.04586 0.04858 0.05003 0.05109 0.05245 0.05409 0.05462 0.05561 0.05609 0.05664 0.05693 0.05872 0.06226 0.06411 0.07028 0.07160 0.07747 0.08870 0.09016 0.09276 0.09498 0.11661 0.11994 0.13099 0.13303 0.14041 0.15456 0.15861 0.15926 0.15962 0.16010 0.16019 0.16060 0.16127 0.16426 0.16633 0.18735 0.20610 0.21798 0.22375 0.22769 0.23018 0.23536 0.23904 0.24047 0.24426 0.24820 0.24845 0.24997 0.25052 0.25191 0.25526 0.25652 0.26085 0.27064 0.27754 0.28669 0.29578 0.29677 0.30105 0.30218 0.31810 0.31948 0.32063 0.32089 0.32133 0.32200 0.32262 0.32379 0.32571 0.32670 0.32810 0.32877 0.33013 0.33071 0.33293 0.33766 0.33829 0.33857 0.33912 0.34063 0.34175 0.35264 0.35451 0.36188 0.37775 0.38220 0.38881 0.40613 0.42037 0.42501 0.45052 0.48209 0.52298 0.56341 0.88833 0.98757 1.02821 1.05545 RFO step: Lambda=-1.13485245D-08. 1 2 3 0.00370927 0.00000576 0.00000000 0.00000357 0.00000004 0.00000004 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 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 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 3.55966 3.53179 2.63916 2.81220 2.78095 2.82138 2.67579 2.38241 2.35902 2.37729 2.36364 2.81183 2.68458 2.63373 2.65606 2.70365 1.93804 2.91279 2.91746 2.08336 2.90380 2.08273 2.93858 2.08603 2.07939 2.08249 2.08770 2.08337 2.58366 2.06402 2.86706 2.77100 2.90819 2.09359 2.09218 2.87639 2.91931 2.08823 2.09687 2.08482 2.08552 2.08469 2.08579 2.08618 2.08386 1.70904 1.92011 2.02867 2.05368 2.10175 2.12709 2.25472 2.00909 2.01937 1.85251 1.93869 1.89032 1.81330 1.99633 1.96928 1.83316 1.94513 1.86086 1.95859 1.93866 1.92344 1.83408 1.91108 1.95991 1.91330 1.97023 1.87496 1.88672 1.85972 1.92297 2.00497 1.82758 1.96106 1.96360 1.84810 1.84676 1.91202 1.96310 1.92619 2.15326 2.14487 1.98499 2.12024 2.03356 2.12938 2.13129 1.92294 2.22894 2.09063 2.05108 2.14143 1.96941 1.88532 1.88114 1.94033 1.94150 1.84021 2.11971 2.22589 1.93758 2.13263 1.96522 2.18508 1.96398 1.91669 1.86000 1.94636 1.91378 1.85800 1.94005 1.92107 1.93957 1.89192 1.87613 1.89350 1.92216 1.93987 1.93140 1.88909 1.89542 1.88457 -1.52619 0.56192 2.60689 -0.03543 3.08296 0.39707 -1.72783 2.45575 -2.25674 -0.09293 2.03889 2.82391 -1.49926 0.67264 0.00099 -3.13748 -2.25479 1.95469 -0.20483 0.84846 -1.22524 2.89841 -0.03491 3.11858 -3.13756 0.01592 -3.13078 0.00939 -0.02918 3.11099 -3.12689 0.00288 0.01153 3.14130 3.13384 -0.00813 -0.00457 3.13665 1.51035 -2.65674 -0.49486 -0.53539 1.58070 -2.54060 -2.68972 -0.57363 1.58825 -1.50713 2.72228 0.64105 0.47766 -1.57611 2.62585 2.64956 0.59579 -1.48544 -1.06164 -3.11223 1.02194 -3.11210 1.12050 -1.02852 1.00074 -1.04985 3.08432 -0.24736 1.84140 -2.35494 1.80491 -2.38952 -0.30267 -2.38890 -0.30014 1.78670 -3.12891 0.02317 0.01418 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-0.00126 -0.00131 -0.00138 -0.00132 -0.00137 -0.00144 -0.00004 -0.00008 0.00002 -0.00002 -0.00036 -0.00033 -0.00033 -0.00030 -0.00026 -0.00027 -0.00026 -0.00022 -0.00022 -0.00026 -0.00028 -0.00030 -0.00034 -0.00036 -0.00038 -0.00018 -0.00016 -0.00015 -0.00018 -0.00015 -0.00015 -0.00015 -0.00013 -0.00012 0.00004 -0.00002 -0.00002 -0.00014 0.00035 0.00006 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00035 0.00009 0.00006 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00008 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00013 0.00002 0.00017 -0.00017 -0.00002 0.00003 0.00000 -0.00003 0.00008 -0.00010 -0.00006 -0.00001 0.00005 0.00004 -0.00008 0.00020 -0.00007 -0.00010 0.00006 0.00000 0.00009 0.00008 -0.00011 0.00002 -0.00006 -0.00002 -0.00010 -0.00009 -0.00007 0.00012 0.00009 0.00004 -0.00003 -0.00011 0.00008 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00008 -0.00004 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00008 0.00000 -0.00008 -0.00006 -0.00003 0.00008 -0.00005 0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00127 -0.00134 -0.00134 0.00023 0.00042 0.00131 0.00138 0.00132 -0.00157 -0.00154 -0.00158 -0.00220 -0.00222 -0.00228 0.00018 0.00022 0.00265 0.00276 0.00256 0.00240 0.00251 0.00232 -0.00011 -0.00011 0.00014 0.00014 0.00012 0.00007 -0.00014 -0.00018 -0.00010 -0.00010 -0.00007 -0.00007 -0.00006 0.00003 -0.00009 0.00000 -0.00064 -0.00051 -0.00054 -0.00056 -0.00043 -0.00046 -0.00062 -0.00049 -0.00053 -0.00041 -0.00052 -0.00048 -0.00036 -0.00047 -0.00043 -0.00028 -0.00039 -0.00036 -0.00033 -0.00018 -0.00023 -0.00029 -0.00014 -0.00019 -0.00029 -0.00014 -0.00019 0.00115 0.00103 0.00127 0.00131 0.00118 0.00143 0.00126 0.00113 0.00138 0.00008 0.00006 0.00013 0.00011 -0.00181 -0.00190 -0.00192 -0.00177 -0.00185 -0.00188 0.00007 -0.00003 0.00009 -0.00001 -0.00059 -0.00052 -0.00053 -0.00051 -0.00045 -0.00045 -0.00046 -0.00040 -0.00040 -0.00051 -0.00038 -0.00044 -0.00031 -0.00018 -0.00025 -0.00009 -0.00008 -0.00012 -0.00022 -0.00021 -0.00025 -0.00018 -0.00017 -0.00021 3.55970 3.53177 2.63914 2.81206 2.78130 2.82144 2.67580 2.38238 2.35901 2.37728 2.36365 2.81148 2.68467 2.63379 2.65604 2.70365 1.93804 2.91275 2.91748 2.08336 2.90383 2.08273 2.93867 2.08602 2.07940 2.08250 2.08773 2.08337 2.58364 2.06407 2.86707 2.77101 2.90821 2.09362 2.09216 2.87642 2.91928 2.08823 2.09686 2.08480 2.08552 2.08469 2.08579 2.08620 2.08387 1.70911 1.91998 2.02869 2.05385 2.10159 2.12708 2.25474 2.00909 2.01934 1.85260 1.93859 1.89027 1.81330 1.99638 1.96932 1.83308 1.94532 1.86079 1.95849 1.93872 1.92344 1.83417 1.91116 1.95980 1.91332 1.97017 1.87494 1.88662 1.85962 1.92289 2.00509 1.82767 1.96110 1.96357 1.84798 1.84683 1.91203 1.96313 1.92621 2.15330 2.14486 1.98496 2.12025 2.03354 2.12939 2.13131 1.92291 2.22896 2.09065 2.05107 2.14142 1.96938 1.88530 1.88122 1.94029 1.94156 1.84016 2.11971 2.22588 1.93760 2.13271 1.96522 2.18500 1.96393 1.91666 1.86008 1.94631 1.91382 1.85804 1.94005 1.92105 1.93955 1.89198 1.87609 1.89352 1.92216 1.93987 1.93143 1.88910 1.89543 1.88452 -1.52746 0.56057 2.60556 -0.03520 3.08338 0.39838 -1.72645 2.45706 -2.25831 -0.09447 2.03731 2.82170 -1.50147 0.67036 0.00116 -3.13726 -2.25214 1.95746 -0.20227 0.85086 -1.22273 2.90073 -0.03502 3.11846 -3.13742 0.01606 -3.13067 0.00946 -0.02932 3.11081 -3.12699 0.00278 0.01146 3.14123 3.13378 -0.00810 -0.00466 3.13665 1.50971 -2.65725 -0.49541 -0.53595 1.58027 -2.54107 -2.69034 -0.57412 1.58772 -1.50753 2.72176 0.64057 0.47731 -1.57658 2.62541 2.64928 0.59539 -1.48580 -1.06197 -3.11241 1.02171 -3.11239 1.12036 -1.02871 1.00045 -1.04999 3.08413 -0.24621 1.84242 -2.35367 1.80622 -2.38834 -0.30124 -2.38764 -0.29901 1.78808 -3.12883 0.02323 0.01431 -3.11681 -3.14072 -0.98868 0.99173 0.00426 2.15631 -2.14647 0.00488 -3.13640 3.13623 -0.00506 1.04367 3.14010 -1.04505 -1.07755 1.01888 3.11692 -3.12267 -1.02623 1.07180 2.53219 0.35309 -1.65275 -0.63324 -2.81234 1.46501 3.04600 -1.14375 0.95008 -1.07443 1.01901 3.11284 0.97906 3.07249 -1.11686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.017344 0.003709 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.020549e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 17 17 18 19 20 20 20 22 23 23 23 24 24 24 25 25 25 15 22 19 12 14 11 18 16 18 21 22 14 16 17 16 21 34 12 13 26 15 27 14 28 29 30 31 32 19 33 20 21 24 35 36 23 25 37 38 39 40 41 42 43 44 1.8837 1.8689 1.3966 1.4882 1.4716 1.493 1.416 1.2607 1.2483 1.258 1.2508 1.488 1.4206 1.3937 1.4055 1.4307 1.0256 1.5414 1.5439 1.1025 1.5366 1.1021 1.555 1.1039 1.1004 1.102 1.1048 1.1025 1.3672 1.0922 1.5172 1.4664 1.5389 1.1079 1.1071 1.5221 1.5448 1.105 1.1096 1.1032 1.1036 1.1032 1.1038 1.104 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 12 11 14 14 16 16 16 21 4 4 4 12 12 13 3 3 3 11 11 15 11 11 11 14 14 28 3 3 3 9 9 13 1 1 1 12 12 31 5 5 9 9 9 19 4 4 6 2 2 17 18 18 18 24 24 35 7 7 10 1 1 8 22 22 22 25 25 37 20 20 20 39 39 40 23 23 23 42 42 43 1 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 14 18 16 17 17 21 34 34 12 13 26 13 26 26 11 15 27 15 27 27 14 28 29 28 29 29 9 13 30 13 30 30 12 31 32 31 32 32 9 10 10 19 33 33 6 20 20 17 21 21 24 35 36 35 36 36 10 19 19 8 23 23 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 97.921 110.014 116.2343 117.6669 120.4217 121.8735 129.1857 115.1126 115.7014 106.1412 111.0787 108.3076 103.8947 114.3815 112.8314 105.0322 111.4475 106.6195 112.219 111.0769 110.205 105.0849 109.4967 112.2945 109.6241 112.886 107.4274 108.1013 106.5539 110.1778 114.8763 104.7129 112.3603 112.5058 105.8881 105.8113 109.5506 112.4772 110.3626 123.3726 122.8921 113.7316 121.4809 116.5145 122.0045 122.114 110.1766 127.7091 119.7843 117.5183 122.6948 112.8391 108.0209 107.7815 111.1726 111.2396 105.4365 121.4505 127.5342 111.0153 122.1907 112.5987 125.1958 112.528 109.8185 106.5701 111.5183 109.6517 106.4558 111.1565 110.0691 111.1292 108.399 107.4942 108.4894 110.1314 111.1465 110.6612 108.2369 108.5997 107.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 15 15 14 14 14 12 12 12 18 18 18 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 34 34 16 16 34 34 4 4 4 13 13 13 26 26 26 4 4 4 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 11 11 11 28 28 28 29 29 29 9 9 33 33 4 4 4 6 6 6 2 2 17 17 18 18 18 35 35 35 36 36 36 1 1 1 8 8 8 22 22 22 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 15 15 15 22 22 12 12 12 14 14 14 11 11 11 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 12 31 32 8 23 11 15 27 9 13 30 12 13 26 6 20 3 13 30 3 13 30 5 10 5 10 19 33 19 33 5 9 5 9 7 19 7 19 3 15 27 3 15 27 3 15 27 14 28 29 14 28 29 14 28 29 1 31 32 1 31 32 1 31 32 3 9 30 3 9 30 3 9 30 2 21 2 21 24 35 36 24 35 36 7 10 7 10 39 40 41 39 40 41 39 40 41 25 37 38 25 37 38 42 43 44 42 43 44 42 43 -87.4444 32.1954 149.3641 -2.0298 176.6407 22.7504 -98.9971 140.7038 -129.3017 -5.3247 116.82 161.7979 -85.9011 38.5392 0.0567 -179.7645 -129.1898 111.9958 -11.7361 48.6132 -70.2013 166.0668 -1.9999 178.6813 -179.769 0.9122 -179.3807 0.5379 -1.6721 178.2465 -179.1576 0.1649 0.6608 179.9833 179.5559 -0.4659 -0.2616 179.7166 86.5368 -152.2202 -28.3536 -30.6756 90.5674 -145.5659 -154.1095 -32.8665 91.0001 -86.352 155.9751 36.7297 27.3682 -90.3047 150.4499 151.8088 34.136 -85.1095 -60.8277 -178.3175 58.553 -178.3103 64.1998 -58.9297 57.3381 -60.1517 176.7187 -14.1725 105.5042 -134.9282 103.4139 -136.9094 -17.3418 -136.8738 -17.197 102.3706 -179.2736 1.3275 0.8123 -178.5867 -179.8462 -56.5384 56.9322 0.3454 123.6531 -122.8763 0.2756 -179.7009 179.6874 -0.2891 59.8313 179.9445 -59.8467 -61.7097 58.4035 178.6122 -178.8894 -58.7761 61.4326 145.113 20.2523 -94.67 -36.2638 -161.1246 83.9532 174.5283 -65.527 54.4428 -61.5478 58.397 178.3668 56.1061 176.0508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.23370319999975 AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.152930 0.000000 2.638388 5.099135 0.000000 5.003763 4.487256 3.281234 0.000000 5.889216 5.371500 3.726094 5.754831 0.000000 6.460086 6.409674 5.109964 2.258128 7.433909 0.000000 8.272193 2.814399 6.120855 6.623239 4.582239 8.568819 0.000000 2.626322 8.245111 4.700530 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6.035744 7.088461 9.251262 12.785375 10.755135 9.709176 2.558272 2.497677 12.436522 12.194738 11.536059 0.000000 4.253910 11.290312 7.203293 8.183170 10.824047 9.481129 13.123932 3.223256 9.596353 11.741174 7.513436 6.351808 8.565873 8.465758 5.368587 10.675017 9.746745 9.162951 10.924302 9.966652 11.992096 2.866969 2.199026 11.157585 1.103961 7.370442 5.986518 8.541308 9.577181 8.700968 4.926379 6.038746 9.006888 12.554229 10.411734 9.366360 2.553950 3.108685 11.829257 11.795533 10.913077 1.788756 0.000000 4.582753 10.432003 6.979656 7.516941 10.845398 8.910372 12.535411 2.716614 9.292006 11.422216 7.162556 6.055264 8.403882 8.328575 5.459639 10.490940 9.187484 8.437810 10.272568 9.011819 11.462284 2.773080 2.191957 10.180609 1.102732 7.082378 5.411770 8.590488 9.324769 8.771747 4.972240 6.361678 8.334700 12.307562 9.464566 8.271008 3.116747 2.556021 10.965025 10.696639 9.943960 1.791846 1.785002 0.000000 0.2375333 0.1079262 0.0889039 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= 279 279 281 281 281 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 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 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= 14926 LenP2D= 45146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.63D-03 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= 274 274 274 274 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1639.56992967614 -1639.04502230649 0.524907369653 -1639.98299815478 -0.937975848291 -1640.12136883839 -0.138370683613 -1640.14693372528 -0.025564886886 -1640.16531158698 -0.018377861697 -1640.16739382159 -0.002082234612 -1640.16753296613 -0.000139144547 -1640.16755176589 -0.000018799758 -1640.16791523023 -0.000363464335 -1640.16791554650 -0.000000316270 -1640.16791509715 0.000000449348 -1640.16791824784 -0.000003150690 -1640.16791847319 -0.000000225354 -1640.16791848672 -0.000000013529 -1640.16791848724 -0.000000000520 -1640.16791848738 -0.000000000139 -1640.16791848734 0.000000000038 -1640.16791849 18 1.634992098172e+03 -8.750210211527e+03 3.027418282652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21248135e+00 -7.36167116e-01 -4.80757069e-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 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008370405 0.029896015 -0.015779229 -0.006276972 -0.020763482 0.051773633 0.003836488 0.007313358 -0.002926630 0.006039688 0.008377958 0.014695235 0.008367636 0.025767926 -0.061783720 -0.026668807 -0.047813780 -0.045638084 0.052363519 0.012883826 0.059053607 -0.061225222 -0.057081616 0.034554578 0.012585727 0.003826976 0.002562848 -0.018992494 -0.010428974 0.001001500 -0.006403425 0.003017782 0.001043919 -0.005043725 -0.007204209 0.000074433 0.005429663 -0.009161274 -0.017199537 0.019122699 0.009204234 -0.002060688 -0.012803349 -0.018811226 0.001182678 -0.006062771 -0.021342257 0.044338480 -0.007915905 0.001799992 -0.018429677 0.020398882 0.038257547 0.041925035 0.008565352 0.014891402 -0.028940778 -0.002270392 0.001108714 0.013606712 -0.037888764 -0.003363700 -0.062146011 0.047588434 0.041978338 -0.029147453 -0.003536244 0.019467010 0.003144015 0.003149747 -0.013155690 0.003295157 -0.007791535 0.002351270 0.004707672 0.002669262 0.004098418 0.002307885 -0.006334822 -0.005694945 -0.006243382 -0.002069627 0.003285725 0.001748622 -0.002797131 0.003800721 0.000534898 0.006374293 -0.010032934 0.012326966 0.003200191 0.006023880 0.000298006 0.004428811 0.000280724 0.002109330 0.008208094 0.003144924 0.000637788 -0.005200850 -0.004069016 0.002092975 -0.003884564 -0.003225891 -0.006135219 0.002381610 -0.001437921 -0.003462101 0.001101632 -0.004815673 0.002656557 -0.001937091 -0.004470629 -0.002476846 0.003767931 0.001758014 -0.002358601 0.000672715 -0.000480098 0.003819562 -0.002183507 -0.001010137 -0.001521862 0.000149292 0.005157033 0.000047227 -0.002286185 -0.001606322 -0.002350254 0.000801312 -0.001722011 0.003060755 0.062146011 0.019610102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1640.21296598722 -1640.21300105094 -0.000035063721 -1640.21300100551 0.000000045431 -1640.21300113741 -0.000000131901 -1640.21300123710 -0.000000099687 -1640.21300124587 -0.000000008768 -1640.21300124646 -0.000000000596 -1640.21300124651 -0.000000000041 -1640.21300124653 -0.000000000025 -1640.21300125 9 1.633571050244e+03 -8.676020277412e+03 2.991008817813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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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AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253941 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H19FN2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.23370319999975 0 1 AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29382.inp" -scrdir="/scratch/" chk=000253941-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 000253941 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 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 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 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 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000050 0.114039 0.026035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2411.2274401672 296 688 296 98 98 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 0 355.23370319999975 AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.992277 0.000000 3.232202 5.042607 0.000000 5.230163 4.552765 3.059460 0.000000 6.580624 5.515466 3.970536 5.688835 0.000000 6.865242 6.074344 5.009099 2.332953 6.814901 0.000000 9.333060 2.888116 6.245205 6.620201 4.687857 7.898317 0.000000 2.747386 8.410372 4.603670 4.991057 8.485738 6.356608 10.430691 0.000000 5.580105 3.679698 2.395903 3.561998 2.361769 5.107374 4.143527 6.890491 0.000000 7.674754 3.676286 4.620724 5.647888 2.342964 6.943372 2.346847 9.152870 2.366607 0.000000 4.254092 5.540269 2.404225 1.493008 5.166880 2.754032 7.178906 4.476094 3.433749 5.741204 0.000000 2.850511 5.739751 1.488151 2.425794 5.205716 4.216432 7.362258 3.462793 3.525643 5.869482 1.541381 0.000000 4.831090 5.433530 2.426477 2.504102 3.843019 3.333220 6.462577 5.729021 2.564920 4.724090 1.543852 2.429451 0.000000 4.397890 4.890818 1.471616 3.179102 2.817810 4.666664 5.631128 5.825503 1.487958 3.734949 2.459917 2.424724 1.555033 0.000000 1.883688 7.243825 2.499617 3.758899 5.884100 5.089356 8.687578 2.909529 4.681991 6.985238 2.555068 1.536625 3.244662 3.331261 0.000000 6.520879 4.254802 3.542445 4.929815 1.260717 6.235951 3.678096 8.137423 1.420619 1.405526 4.711828 4.795898 3.571078 2.489017 5.766184 0.000000 6.038418 2.390957 2.864509 3.142811 3.622746 4.888667 3.666501 6.885256 1.393709 2.724241 3.598314 3.744793 3.224298 2.501320 5.157285 2.459993 0.000000 6.488434 5.024983 4.411892 1.415968 6.516884 1.248342 7.114955 5.953048 4.513438 6.350484 2.470435 3.723947 3.252386 4.266913 4.879015 5.757754 4.024229 0.000000 7.283983 1.396583 4.160459 4.245602 4.118958 5.803939 2.445498 8.092684 2.408704 2.387847 4.903435 5.082082 4.485639 3.766149 6.506996 2.858335 1.367214 4.895747 0.000000 7.514790 4.530303 5.330462 2.405985 7.326832 2.485378 6.931208 6.757074 5.176668 6.678528 3.793660 4.795184 4.537843 5.284665 6.087771 6.381859 4.309232 1.517184 4.823500 0.000000 8.144943 2.448061 5.017784 5.515263 3.696345 6.885804 1.258008 9.279208 2.887594 1.430709 5.970120 6.139087 5.236869 4.375367 7.445878 2.561942 2.487031 6.118135 1.466352 6.120105 0.000000 1.868944 8.510884 4.371777 5.511269 8.136615 7.097835 10.298245 1.250786 6.753371 8.920812 4.855894 3.557710 5.879103 5.681997 2.830466 7.881740 6.883172 6.647021 8.079497 7.485626 9.149612 0.000000 2.827745 9.386287 5.491063 6.852426 9.134249 8.554600 11.132912 2.464949 7.835464 9.851646 6.295378 4.913823 7.261658 6.874247 4.248880 8.886353 7.921535 8.023597 9.019266 8.736655 10.045803 1.522121 0.000000 8.896416 5.594179 6.770878 3.784592 8.438012 2.910126 7.831028 7.977453 6.442207 7.744609 5.014666 6.178958 5.646710 6.576417 7.366485 7.531494 5.622761 2.546122 5.979282 1.538948 7.149066 8.808844 10.087457 0.000000 4.132057 10.628989 6.856081 7.827996 10.578431 9.314886 12.535865 2.960689 9.217203 11.300126 7.316804 6.079024 8.417006 8.209660 5.324312 10.324290 9.245851 8.858733 10.352167 9.533246 11.448951 2.550525 1.544831 10.775306 0.000000 4.538557 6.506663 3.368487 2.116265 6.024536 2.448628 8.190317 4.387157 4.467990 6.741915 1.102466 2.234788 2.218055 3.409250 2.697430 5.680123 4.658918 2.589678 5.932300 4.036669 6.994573 4.952514 6.458940 5.036202 7.298778 0.000000 3.019289 5.575536 2.089858 2.460519 5.980954 4.481559 7.526412 2.963360 4.066462 6.316792 2.193721 1.102136 3.342908 3.257292 2.178478 5.408790 3.933549 3.771665 5.161573 4.572693 6.365152 3.184896 4.445950 6.014839 5.559093 2.797793 0.000000 4.841412 6.503270 3.041503 3.416202 4.078949 3.805090 7.320497 5.916149 3.385922 5.402488 2.177064 2.923638 1.103879 2.188534 3.214348 4.136596 4.250507 4.022460 5.490106 5.422636 6.101491 6.023472 7.428124 6.409023 8.531518 2.416774 3.963524 0.000000 5.912194 5.119408 3.297834 2.635351 3.898007 2.959394 6.047079 6.642543 2.653611 4.471760 2.209800 3.370673 1.100363 2.227064 4.305413 3.513455 3.146913 2.969959 4.211915 4.148235 4.893729 6.881733 8.270387 5.081289 9.403784 2.756858 4.139793 1.776774 0.000000 4.493422 5.707678 2.121048 4.235427 2.259075 5.532783 5.990262 6.338578 2.064301 3.835785 3.324470 3.147194 2.221798 1.102004 3.638975 2.446570 3.344482 5.272738 4.463617 6.349591 4.774550 6.033597 7.152702 7.593200 8.525412 4.124151 4.068359 2.365543 2.877421 0.000000 2.430675 7.854954 3.448161 3.929634 6.868881 4.944704 9.513392 2.362707 5.555791 7.903260 2.832474 2.172069 3.826160 4.233036 1.104762 6.711088 5.896583 4.851111 7.241367 6.065057 8.278947 2.682960 4.186644 7.232245 4.980813 2.574539 2.512378 3.743431 4.793807 4.626392 0.000000 2.428048 7.641583 2.783037 4.245065 5.446358 5.285174 8.776299 3.899008 4.652286 6.869897 2.833746 2.207265 3.031350 3.182966 1.102474 5.548510 5.391095 5.264160 6.745422 6.596525 7.520660 3.727256 5.060703 7.801126 6.128146 2.904713 3.111488 2.659040 4.103141 3.203973 1.812059 0.000000 5.564940 2.655291 2.601094 2.265880 4.478642 4.274946 4.590084 6.038156 2.120032 3.815116 2.970715 3.105266 3.081609 2.652452 4.616977 3.419401 1.092231 3.271684 2.155253 3.535705 3.487610 6.165893 7.244361 4.972783 8.484373 4.004568 3.090766 4.167558 3.137367 3.678244 5.222432 5.033950 0.000000 8.427662 4.512619 5.482784 6.634479 2.528789 7.823512 2.536250 10.058453 3.284685 1.025567 6.654313 6.774766 5.530545 4.540930 7.801271 2.061747 3.749721 7.298610 3.320222 7.635524 2.090786 9.766688 10.659797 8.636362 12.133723 7.626790 7.270998 6.093332 5.254270 4.448682 8.751828 7.597203 4.840266 0.000000 7.668958 3.478892 5.144429 2.616645 6.761966 3.181363 5.882534 7.214487 4.602048 5.832260 4.036613 4.921211 4.518360 5.007140 6.347473 5.715994 3.572527 2.137579 3.864651 1.107881 5.142121 7.797593 8.988737 2.197126 9.914975 4.532560 4.723672 5.511350 4.046614 6.067719 6.506988 6.821429 2.943348 6.776836 0.000000 7.270557 4.763448 5.403635 2.615656 7.884200 3.174185 7.405186 6.214448 5.616178 7.219169 4.032083 4.750665 5.042814 5.651362 6.013540 6.909738 4.661810 2.133900 5.200388 1.107133 6.597610 6.997059 8.153257 2.197404 8.864794 4.264557 4.284433 5.938028 4.861875 6.743801 5.909851 6.684011 3.730292 8.212658 1.762414 0.000000 2.744124 9.777997 5.638939 7.418857 8.993592 9.151207 11.278931 3.314925 7.954306 9.874157 6.719136 5.272319 7.494054 6.967787 4.467388 8.871961 8.193625 8.655438 9.289729 9.449588 10.191975 2.162987 1.105042 10.837919 2.204528 6.934627 4.980966 7.572023 8.546380 7.080565 4.580954 5.098689 7.638272 10.609742 9.634510 8.945260 0.000000 3.308185 8.849125 5.441013 6.779077 9.096802 8.663204 10.658600 2.915101 7.670681 9.568360 6.428335 5.012577 7.408161 6.891710 4.673127 8.729481 7.605680 7.986490 8.593184 8.533730 9.637752 2.124018 1.109616 9.926594 2.184195 6.732451 4.375425 7.725775 8.363172 7.252456 4.727847 5.568191 6.922719 10.388876 8.696675 7.884146 1.773994 0.000000 9.302264 5.714857 6.982907 4.120305 8.148269 2.886563 7.617811 8.629180 6.357096 7.486835 5.199284 6.507158 5.549457 6.553476 7.678136 7.303925 5.663041 2.819299 5.961608 2.193410 6.970175 9.404560 10.741018 1.103238 11.497621 5.221329 6.515114 6.245827 4.808948 7.497977 7.614473 7.969280 5.190981 8.307627 2.565380 3.116686 11.423809 10.626222 0.000000 9.650448 5.617708 7.483405 4.581103 9.111735 3.998245 7.942274 8.644450 7.063065 8.169347 5.921705 6.968085 6.562081 7.352224 8.223578 8.118454 6.087665 3.494446 6.239710 2.179893 7.401555 9.474029 10.669954 1.103609 11.337816 6.025872 6.688857 7.390358 5.990708 8.393889 8.107362 8.723595 5.456863 9.048281 2.528210 2.531190 11.456314 10.414388 1.789883 0.000000 8.975508 6.582662 7.179449 4.121442 9.111479 2.882746 8.856911 7.805879 7.133849 8.621849 5.198419 6.379967 5.991011 7.064582 7.404383 8.281513 6.413301 2.818971 6.910869 2.193016 8.113580 8.747438 10.046681 1.103173 10.597705 4.991617 6.202397 6.632224 5.521661 8.062251 7.108783 7.853841 5.679101 9.526582 3.116419 2.563784 10.844607 9.966446 1.779281 1.790847 0.000000 4.945403 11.265043 7.657170 8.757142 11.310583 10.334711 13.139162 4.004858 9.986588 11.974583 8.298358 7.001436 9.366599 9.048463 6.299651 11.050700 9.985626 9.820522 11.028493 10.421546 12.095910 3.498719 2.185975 11.685534 1.103753 8.341198 6.440772 9.509416 10.357115 9.335514 6.035744 7.088461 9.251262 12.785375 10.755135 9.709176 2.558272 2.497677 12.436522 12.194738 11.536060 0.000000 4.253911 11.290312 7.203293 8.183170 10.824047 9.481130 13.123932 3.223256 9.596354 11.741174 7.513437 6.351809 8.565873 8.465758 5.368588 10.675017 9.746746 9.162951 10.924303 9.966653 11.992096 2.866969 2.199027 11.157586 1.103961 7.370442 5.986519 8.541308 9.577181 8.700968 4.926380 6.038747 9.006889 12.554230 10.411735 9.366360 2.553950 3.108685 11.829258 11.795534 10.913078 1.788757 0.000000 4.582753 10.432003 6.979656 7.516941 10.845398 8.910372 12.535411 2.716615 9.292006 11.422216 7.162556 6.055264 8.403882 8.328575 5.459640 10.490940 9.187484 8.437810 10.272569 9.011819 11.462285 2.773080 2.191957 10.180608 1.102732 7.082378 5.411770 8.590488 9.324769 8.771747 4.972240 6.361678 8.334700 12.307562 9.464566 8.271008 3.116747 2.556021 10.965026 10.696640 9.943961 1.791846 1.785003 0.000000 C15H19FN2O6S 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 0 355.23370319999975 AuxInfo=1/0/N:24,25,20,23,13,17,15,19,11,12,14,18,22,21,16,2,10,9,6,8,7,5,3,4,1/CRV:6.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1/rA:44SFOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s18;s7s10s19;s1s8;s22;s20;s23;s11;s12;s13;s13;s14;s15;s15;s17;s10;s20;s20;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375333 0.1079262 0.0889039 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= 14926 LenP2D= 45146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.63D-03 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= 275 276 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1639.58920460168 -1638.73786263085 0.851341970831 -1639.69825052431 -0.960387893454 -1640.18554662890 -0.487296104589 -1640.19179408773 -0.006247458831 -1640.20995219389 -0.018158106165 -1640.21210754932 -0.002155355431 -1640.21258877308 -0.000481223751 -1640.21271626200 -0.000127488928 -1640.21273411301 -0.000017851009 -1640.21289222730 -0.000158114282 -1640.21288898227 0.000003245021 -1640.21289480388 -0.000005821604 -1640.21289569651 -0.000000892633 -1640.21289601040 -0.000000313889 -1640.21289603268 -0.000000022282 -1640.21289603419 -0.000000001503 -1640.21289603431 -0.000000000124 -1640.21289603431 0.000000000004 -1640.21289603434 -0.000000000036 -1640.21289603 20 1.633571573887e+03 -8.676020911970e+03 2.991009001882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 939523356 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= 690000000 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= 1.94D-14 1.00D-09 XBig12= 3.75D+02 1.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.56D+02 3.62D+00. 132 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 7.80D-01 9.80D-02. 132 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 6.68D-04 2.87D-03. 103 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.27D-07 2.88D-05. 15 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.87D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.60D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.328 7.662 202.690 -6.490 15.118 187.818 402.283 29.122 372.108 -43.722 43.976 383.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5985.900S 2018-02-14T21:51:12.000+01:00 -88.11243 -24.29551 -18.83111 -18.80025 -18.78983 -18.78664 -18.76817 -18.76423 -14.09002 -14.07089 -10.06624 -10.05181 -10.03846 -10.02546 -10.02233 -10.01195 -9.99941 -9.99027 -9.98571 -9.95462 -9.94417 -9.93343 -9.93266 -9.90415 -9.90152 -7.71364 -5.73621 -5.73127 -5.72440 -1.12625 -1.03250 -1.00883 -0.98779 -0.98392 -0.97355 -0.95484 -0.91608 -0.87032 -0.77150 -0.75978 -0.74709 -0.73022 -0.72610 -0.70136 -0.65424 -0.64739 -0.63337 -0.61042 -0.59176 -0.57997 -0.56416 -0.54652 -0.52890 -0.52456 -0.49049 -0.48525 -0.48382 -0.46579 -0.46355 -0.45594 -0.45461 -0.44494 -0.44391 -0.43456 -0.42601 -0.42082 -0.41562 -0.40657 -0.40300 -0.40009 -0.39530 -0.38768 -0.38194 -0.37975 -0.37531 -0.36783 -0.36115 -0.35580 -0.34965 -0.34380 -0.34249 -0.34089 -0.33618 -0.33067 -0.32304 -0.32082 -0.31999 -0.31778 -0.30441 -0.28514 -0.26518 -0.26163 -0.25320 -0.24871 -0.23752 -0.23476 -0.23031 -0.22319 -0.09404 -0.08043 -0.07034 -0.05319 -0.02707 0.00352 0.01101 0.02341 0.03038 0.04769 0.05498 0.06017 0.06725 0.07401 0.08010 0.08444 0.08990 0.09263 0.09617 0.10307 0.10863 0.11647 0.12025 0.12748 0.12958 0.14085 0.14542 0.14946 0.15271 0.15353 0.15614 0.16504 0.16591 0.16844 0.17354 0.17407 0.17975 0.18038 0.18285 0.18978 0.19638 0.19784 0.21861 0.22007 0.22809 0.23089 0.23581 0.24544 0.25119 0.25588 0.25910 0.26042 0.26450 0.27425 0.27558 0.27889 0.28239 0.28985 0.29286 0.30512 0.31180 0.31493 0.31934 0.32121 0.32704 0.33643 0.34578 0.34719 0.35336 0.36182 0.37000 0.37386 0.37915 0.38098 0.39389 0.40145 0.40679 0.41572 0.42353 0.42715 0.43898 0.44363 0.45274 0.45421 0.47407 0.48343 0.48537 0.48688 0.50050 0.51377 0.51739 0.52565 0.53586 0.56098 0.56475 0.56729 0.59123 0.59717 0.60721 0.61545 0.62949 0.64556 0.66503 0.67741 0.67968 0.69570 0.71026 0.71313 0.72074 0.73637 0.74846 0.75364 0.77535 0.79492 0.80157 0.81430 0.82901 0.84712 0.85388 0.86610 0.87171 0.87776 0.88721 0.89033 0.89678 0.90594 0.91392 0.91615 0.93113 0.94649 0.95604 0.96459 0.98351 0.98620 0.99950 1.01997 1.03674 1.05118 1.06182 1.06552 1.06707 1.07037 1.07710 1.08956 1.09405 1.10239 1.11053 1.12547 1.13389 1.14568 1.15865 1.19499 1.20615 1.22753 1.27506 1.29507 1.32908 1.33745 1.35764 1.36520 1.44127 1.47392 1.62735 1.63964 1.66549 1.69117 1.74102 1.79905 1.93154 5.11582 5.12505 5.21253 7.43336 22.25753 22.36379 22.36829 22.37326 22.41210 22.50384 22.50830 22.55352 22.55529 22.55608 22.61281 22.62238 22.62491 22.63424 22.65368 31.43128 31.45584 41.49172 41.49966 41.52031 41.52251 41.53512 41.54075 52.97270 191.68491 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 F O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.210451 -0.168353 -0.249191 -0.295852 -0.257636 -0.227795 -0.218130 -0.186319 -0.179608 -0.412975 -0.100887 -0.029270 -0.502623 -0.027627 -0.760475 0.232869 -0.146199 0.291366 0.149479 -0.494035 0.115309 -0.038005 -0.421152 -0.655695 -0.663265 0.281017 0.299772 0.257498 0.283642 0.278701 0.301943 0.275948 0.323292 0.369177 0.251467 0.250411 0.238327 0.247365 0.229928 0.223936 0.230356 0.224479 0.225212 0.243146 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 O O N N C C C C C C C C C C C C C C C 0.210451 -0.168353 -0.249191 -0.295852 -0.257636 -0.227795 -0.218130 -0.186319 -0.179608 -0.043798 0.180130 0.270503 0.038517 0.251074 -0.182583 0.232869 0.177093 0.291366 0.149479 0.007843 0.115309 -0.038005 0.064540 0.028525 0.029572 0.00000 2.03718359e+00 7.30053435e-01 -4.29622786e-01 2.56328367e+02 7.66161349e+00 2.02689922e+02 -6.48952008e+00 1.51179748e+01 1.87817651e+02 -24.0388 -9.3168 -4.8220 -0.0006 0.0011 0.0019 2.9741 13.3674 15.5558 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 -23.3676 13.3273 15.4501 17.9458 24.9036 27.5140 41.7594 50.3100 56.7055 57.9652 88.7223 97.1179 117.8064 145.7102 167.5018 177.5581 183.1244 188.2607 205.0334 217.0055 233.3419 263.8552 286.2135 286.8642 289.2847 304.9308 347.6658 367.7503 377.1412 378.5739 442.3831 453.0385 459.1331 480.9872 495.1481 512.5548 532.0904 547.7718 613.6270 630.4897 667.2479 682.4572 686.6924 695.4905 711.3770 722.4179 744.8260 754.1415 773.6710 783.9591 789.0608 792.8989 814.2841 837.9892 869.5949 887.8493 919.4196 934.0275 945.2931 956.1909 1000.3827 1012.6457 1030.9962 1035.0582 1048.3859 1063.3904 1068.8832 1075.5863 1086.6428 1094.2969 1098.8992 1112.0705 1128.5759 1158.4071 1199.8265 1207.7684 1222.3282 1239.1784 1245.3108 1246.3908 1257.8155 1282.0449 1297.1610 1315.4654 1327.0509 1327.6650 1331.0673 1338.0308 1354.8163 1366.4421 1376.8986 1392.5091 1402.1890 1410.7191 1439.3178 1441.5268 1442.3517 1455.0873 1472.4421 1473.2368 1480.0928 1484.4045 1629.9013 1633.5707 1645.4741 1657.3876 1671.7474 2984.4667 2993.7040 2999.2040 3003.2960 3019.0792 3035.8107 3040.1139 3050.6405 3069.4940 3073.4787 3076.2517 3096.6703 3102.2656 3104.5095 3105.1768 3107.7176 3112.8209 3186.0569 3522.6997 2.8703 7.3344 6.1133 4.3055 3.1498 3.3374 5.8242 5.6417 4.1457 4.9620 4.7048 7.6688 7.1131 4.4663 4.1371 3.0410 2.3010 1.6331 2.1702 2.9159 4.1189 4.9525 5.4940 5.8820 4.8807 5.6102 4.5143 4.1831 3.7311 11.1227 4.1745 9.2517 5.9964 5.3859 3.3710 3.3544 4.6810 3.0323 5.7153 4.7060 5.0231 3.9951 2.1870 6.3818 9.4153 5.5214 7.1774 4.1992 2.1630 1.3151 3.3401 1.3704 3.9201 4.4892 3.7849 1.3769 3.2384 3.3717 3.1824 2.6156 3.3540 2.0110 2.5997 2.1071 2.1498 1.9023 2.8500 4.3483 1.6316 1.9230 2.2704 2.7813 5.4333 1.5780 2.8923 1.4463 1.6335 1.1893 1.1737 1.1690 2.0575 1.5532 1.3306 1.3467 1.7214 1.7765 1.3820 1.4620 1.4845 1.6992 2.2357 1.1927 1.2077 1.1105 1.8322 1.0853 1.0892 1.1116 1.0388 1.0417 1.0511 1.0509 5.8104 8.6771 12.5362 9.7626 6.4399 1.0630 1.0611 1.0356 1.0365 1.0583 1.0654 1.0982 1.0970 1.0862 1.0866 1.0900 1.1008 1.1005 1.1041 1.1005 1.1006 1.1009 1.0939 1.0770 0.0009 0.0008 0.0009 0.0008 0.0012 0.0015 0.0060 0.0084 0.0079 0.0098 0.0218 0.0426 0.0582 0.0559 0.0684 0.0565 0.0455 0.0341 0.0538 0.0809 0.1321 0.2031 0.2652 0.2852 0.2406 0.3073 0.3215 0.3333 0.3127 0.9392 0.4813 1.1188 0.7448 0.7341 0.4869 0.5192 0.7808 0.5361 1.2679 1.1022 1.3177 1.0963 0.6076 1.8188 2.8073 1.6978 2.3460 1.4071 0.7628 0.4762 1.2253 0.5076 1.5314 1.8574 1.6863 0.6395 1.6129 1.7331 1.6755 1.4090 1.9777 1.2150 1.6282 1.3300 1.3921 1.2674 1.9185 2.9639 1.1351 1.3568 1.6153 2.0266 4.0774 1.2476 2.4532 1.2430 1.4380 1.0760 1.0724 1.0700 1.9179 1.5042 1.3191 1.3731 1.7861 1.8450 1.4427 1.5422 1.6054 1.8693 2.4973 1.3627 1.3990 1.3022 2.2363 1.3288 1.3351 1.3867 1.3270 1.3321 1.3566 1.3643 9.0945 13.6427 19.9986 15.8003 10.6041 5.5785 5.6031 5.4883 5.5084 5.6835 5.7850 5.9804 6.0148 6.0296 6.0475 6.0774 6.2194 6.2405 6.2696 6.2520 6.2626 6.2849 6.5425 7.8744 0.0246 0.8353 0.8139 0.1445 0.5458 0.5543 1.1819 2.1518 1.4119 1.1323 4.1233 1.4205 0.9293 3.6660 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