Gaussian 09 GINC-KIMIK2075 CBGUSER 000128004 EM64L-G09RevD.01 3-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 323.12080319999984 0 1 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27899.inp" -scrdir="/scratch/" chk=000128004.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 000128004 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 19 16 16 16 16 16 16 16 16 16 16 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 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 18 12 15 12 16 16 20 13 38 14 39 17 40 19 41 21 42 22 43 23 44 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.3715 1.4194 1.473 1.4454 1.4173 1.441 1.4361 1.4106 0.9958 1.4167 0.984 1.4276 0.9926 1.4329 0.9833 1.4232 0.9867 1.4227 1.0032 1.4275 1.0079 1.5598 1.5413 1.556 1.1185 1.5439 1.1153 1.5345 1.1147 1.5536 1.1052 1.5439 1.1167 1.5456 1.1239 1.5449 1.1145 1.5414 1.1234 1.1032 1.1122 1.11 1.109 1.1042 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 13 14 17 19 21 22 23 2 2 2 3 3 13 5 5 5 12 12 14 6 6 6 13 13 15 2 2 2 14 14 22 3 3 3 4 4 17 7 7 7 16 16 18 1 1 1 17 17 19 8 8 8 18 18 20 4 4 4 19 19 23 9 9 9 12 12 32 10 10 10 15 15 34 11 11 11 20 20 36 2 3 4 5 6 7 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 38 39 40 41 42 43 44 3 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 4 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 111.6667 119.9068 115.8482 110.932 111.7062 111.0295 111.0786 110.5358 110.6277 109.969 109.7661 108.4162 107.01 103.3334 111.0278 117.1529 111.8802 111.7995 104.0355 104.5079 112.8596 111.9823 111.1342 111.5877 102.5935 105.9035 111.4583 114.3022 105.6119 110.0016 102.5629 113.5983 113.3699 110.9342 103.0757 104.6063 112.6467 110.9148 109.9247 114.9462 111.76 103.5494 107.5599 111.431 109.7869 112.5754 107.6988 107.0267 106.7816 114.53 109.4733 110.9643 109.3361 102.2303 108.6852 112.4416 111.3968 112.2774 112.7466 107.6647 101.3713 112.9634 110.072 111.4381 110.4003 110.5899 103.5146 112.1161 110.5976 109.2859 109.9556 110.8096 102.9853 111.5945 111.3906 109.7934 109.9871 108.3337 103.9906 113.1901 111.6602 109.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 2 2 2 3 3 3 21 21 21 2 2 2 3 3 3 13 13 13 5 5 5 12 12 12 24 24 24 6 6 6 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 4 4 4 27 27 27 7 7 7 16 16 16 28 28 28 1 1 1 17 17 17 29 29 29 8 8 8 18 18 18 30 30 30 4 4 4 19 19 19 31 31 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 13 21 14 22 26 2 13 21 4 17 27 3 17 27 19 23 31 12 14 24 13 15 25 16 18 28 18 20 30 12 32 33 15 34 35 20 36 37 5 14 24 5 14 24 5 14 24 9 32 33 9 32 33 9 32 33 6 15 25 6 15 25 6 15 25 2 22 26 2 22 26 2 22 26 10 34 35 10 34 35 10 34 35 7 18 28 7 18 28 7 18 28 1 19 29 1 19 29 1 19 29 8 20 30 8 20 30 8 20 30 4 23 31 4 23 31 4 23 31 11 36 37 11 36 37 11 36 37 -101.02 11.1859 138.4052 -19.342 103.6178 -138.3041 -43.5813 -159.0593 74.5293 83.0046 -160.9395 -35.4191 177.8181 66.3545 -61.8734 -40.1159 85.159 -157.7561 46.2784 -70.5536 168.4128 -60.7166 57.2456 -179.941 39.8448 159.9025 -80.7273 65.5362 -175.122 -56.2545 -71.7895 52.8772 169.8238 -79.0155 44.8238 162.1728 -48.7475 75.4434 -168.4426 -119.5465 1.604 123.5215 -3.1087 118.0417 -120.0408 119.3025 -119.5471 2.3704 -141.5955 94.6148 -27.6336 98.6367 -25.153 -147.4014 -19.7121 -143.5017 94.2499 -130.2647 108.3834 -16.4921 108.5313 -12.8205 -137.6961 -13.9609 -135.3128 99.8117 -101.7338 137.6271 9.7828 19.3253 -101.3138 130.8419 142.4203 21.7812 -106.0631 90.3078 -33.0734 -156.1787 -151.5576 85.0612 -38.044 -22.4651 -145.8463 91.0484 -24.3779 -139.698 94.8862 86.1018 -29.2183 -154.6341 -148.4386 96.2413 -29.1745 95.5599 -145.5264 -20.1805 -144.1585 -25.2447 100.1011 -20.3072 98.6065 -136.0477 -77.8194 169.3611 42.3228 162.8894 50.0698 -76.9684 38.3292 -74.4904 158.4714 -134.8996 102.7559 -22.5153 -17.7649 -140.1094 94.6194 108.8017 -13.5428 -138.814 35.025 -86.3035 149.9385 160.1705 38.842 -84.916 -75.3004 163.371 39.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16290 NPrTT= 83167 LenC2= 14535 LenP2D= 46071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.65D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00172 0.00263 0.00338 0.00403 0.00536 0.00626 0.00669 0.00776 0.00903 0.01163 0.01368 0.01453 0.01647 0.01986 0.02366 0.03054 0.03485 0.03525 0.03612 0.04021 0.04369 0.04418 0.04625 0.04792 0.04950 0.04990 0.05021 0.05375 0.05386 0.05474 0.05668 0.05820 0.05892 0.05956 0.06063 0.06171 0.06263 0.06363 0.06518 0.06853 0.06983 0.07181 0.07566 0.07838 0.08221 0.08645 0.09344 0.10141 0.11078 0.11452 0.11514 0.11575 0.11814 0.12296 0.12766 0.13311 0.13954 0.14036 0.14209 0.15367 0.15991 0.16050 0.16121 0.16207 0.16446 0.16657 0.17126 0.18115 0.18220 0.18442 0.19032 0.20237 0.20943 0.21407 0.22293 0.22467 0.23201 0.24892 0.25728 0.26051 0.26287 0.27052 0.27534 0.27642 0.27763 0.28754 0.29680 0.31099 0.31255 0.31537 0.31859 0.31929 0.32054 0.32111 0.32160 0.32381 0.32507 0.32739 0.32802 0.33069 0.33238 0.33359 0.33554 0.36495 0.37257 0.39541 0.40103 0.40896 0.41523 0.41810 0.42207 0.42602 0.43060 0.43885 0.44751 0.46391 0.46949 0.48702 0.48926 0.49242 0.50245 0.50606 0.50745 0.94787 1.53933 RFO step: Lambda=-1.87461092D-07. 1 2 3 0.00132988 0.00000165 0.00000000 0.00000153 0.00000013 0.00000013 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 A82 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 D129 2.78186 2.75353 2.90606 2.84589 2.72098 2.75704 2.81230 2.75291 1.88160 2.77485 1.87372 2.75254 1.87408 2.76143 1.87466 2.75248 1.87416 2.75099 1.89831 2.75605 1.90193 2.95690 2.90981 2.93415 2.08550 2.91088 2.07671 2.91254 2.08733 2.94799 2.10533 2.90939 2.10083 2.90699 2.08476 2.93350 2.10635 2.93665 2.08008 2.10062 2.08273 2.09081 2.08662 2.10116 2.08211 1.91734 2.07042 1.93814 1.88533 1.91558 1.90269 1.89715 1.89121 1.92995 1.90925 1.98056 1.86538 1.88227 1.84087 1.87887 2.01932 1.96947 1.88768 1.92268 1.80606 1.93305 1.94186 1.95770 1.96048 1.83987 1.81905 1.91090 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0.00013 0.00006 0.00018 0.00035 0.00027 0.00002 0.00019 0.00012 -0.00076 -0.00080 -0.00078 -0.00081 -0.00085 -0.00083 -0.00083 -0.00086 -0.00085 -0.00095 -0.00110 -0.00090 -0.00091 -0.00107 -0.00087 -0.00096 -0.00111 -0.00092 2.78184 2.75320 2.90610 2.84605 2.72118 2.75697 2.81226 2.75293 1.88160 2.77462 1.87370 2.75247 1.87406 2.76135 1.87463 2.75237 1.87415 2.75099 1.89844 2.75577 1.90197 2.95688 2.90956 2.93415 2.08556 2.91097 2.07672 2.91267 2.08729 2.94803 2.10533 2.90941 2.10085 2.90703 2.08476 2.93348 2.10636 2.93692 2.08010 2.10067 2.08283 2.09085 2.08662 2.10119 2.08209 1.91749 2.07008 1.93818 1.88545 1.91571 1.90277 1.89724 1.89117 1.92983 1.90965 1.98064 1.86540 1.88249 1.84066 1.87886 2.01923 1.96919 1.88738 1.92267 1.80623 1.93309 1.94225 1.95828 1.96056 1.83959 1.81900 1.91075 1.97835 1.77588 1.95617 1.81908 2.05401 1.95087 1.89233 1.87887 1.88603 1.93170 1.91860 1.92248 1.92528 1.96567 1.85021 1.93899 1.89505 1.90122 1.91129 1.90246 1.84733 1.86191 2.00337 1.90552 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-0.56797 -2.64827 -2.68427 1.55541 -0.52489 1.58965 -2.62542 -0.43806 -2.57746 -0.50935 1.67802 -0.50349 1.56462 -2.53119 -1.14148 3.07767 0.95661 3.04285 0.97882 -1.14225 0.87205 -1.19199 2.97014 -2.41664 1.71005 -0.43890 -0.30419 -2.46068 1.67355 1.78235 -0.37414 -2.52309 0.63978 -1.51172 2.69965 2.80359 0.65208 -1.41973 -1.35299 2.77869 0.70688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.007420 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.827192e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 18 12 15 12 16 16 20 13 38 14 39 17 40 19 41 21 42 22 43 23 44 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.4721 1.4571 1.5378 1.506 1.4399 1.459 1.4882 1.4568 0.9957 1.4684 0.9915 1.4566 0.9917 1.4613 0.992 1.4565 0.9918 1.4558 1.0045 1.4584 1.0065 1.5647 1.5398 1.5527 1.1036 1.5404 1.0989 1.5413 1.1046 1.56 1.1141 1.5396 1.1117 1.5383 1.1032 1.5523 1.1146 1.554 1.1007 1.1116 1.1021 1.1064 1.1042 1.1119 1.1018 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 12 16 13 14 17 19 21 22 23 2 2 2 3 3 13 5 5 5 12 12 14 6 6 6 13 13 15 2 2 2 14 14 22 3 3 3 4 4 17 7 7 7 16 16 18 1 1 1 17 17 19 8 8 8 18 18 20 4 4 4 19 19 23 9 9 9 12 12 32 10 10 10 15 15 34 11 11 11 20 20 36 2 3 4 5 6 7 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 38 39 40 41 42 43 44 3 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 4 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 109.8557 118.6262 111.0475 108.0212 109.7546 109.0159 108.6988 108.3581 110.5778 109.392 113.4779 106.8783 107.8463 105.4743 107.6515 115.6987 112.8421 108.1563 110.1614 103.4797 110.7557 111.2601 112.1678 112.3272 105.4168 104.2242 109.4867 113.36 101.7363 112.0933 104.2223 117.6921 111.7811 108.4152 107.6505 108.0615 110.6824 109.9314 110.145 110.3088 112.6245 106.0128 111.0929 108.5786 108.9319 109.5083 109.0076 105.8446 106.6801 114.7946 109.1708 110.9769 111.0592 106.4164 109.8427 111.1448 107.534 110.8741 110.7661 110.0116 103.7383 112.457 108.6255 110.8915 112.0299 112.152 105.3578 109.3084 109.4778 108.3664 112.0332 112.3476 105.2294 110.2703 108.0748 108.6237 111.9605 109.9936 106.7295 110.889 109.2706 107.823 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 2 2 2 3 3 3 21 21 21 2 2 2 3 3 3 13 13 13 5 5 5 12 12 12 24 24 24 6 6 6 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 4 4 4 27 27 27 7 7 7 16 16 16 28 28 28 1 1 1 17 17 17 29 29 29 8 8 8 18 18 18 30 30 30 4 4 4 19 19 19 31 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 13 21 14 22 26 2 13 21 4 17 27 3 17 27 19 23 31 12 14 24 13 15 25 16 18 28 18 20 30 12 32 33 15 34 35 20 36 37 5 14 24 5 14 24 5 14 24 9 32 33 9 32 33 9 32 33 6 15 25 6 15 25 6 15 25 2 22 26 2 22 26 2 22 26 10 34 35 10 34 35 10 34 35 7 18 28 7 18 28 7 18 28 1 19 29 1 19 29 1 19 29 8 20 30 8 20 30 8 20 30 4 23 31 4 23 31 4 23 31 11 36 37 11 36 37 11 36 -108.7284 7.1059 132.1181 -27.555 99.0708 -143.8902 -35.0878 -151.7481 84.1772 81.5827 -159.7293 -38.8436 -168.7311 73.7873 -47.9666 -44.8105 80.1408 -161.1914 -12.9046 -126.7536 111.449 -80.2483 36.7626 160.6728 49.8284 168.4293 -72.6846 56.6875 177.7797 -62.1391 -51.9495 71.4076 -170.907 -66.16 58.6228 176.6423 -66.4633 57.304 174.0135 -100.4782 16.1806 135.4946 20.5852 137.2439 -103.4421 139.4272 -103.914 15.4 177.1 52.1561 -66.4023 54.3031 -70.6408 170.8008 -63.3332 171.7229 53.1645 -151.4356 86.797 -34.777 88.6494 -33.118 -154.692 -30.3172 -152.0845 86.3415 -84.8944 152.2262 25.7911 36.7675 -86.1119 147.4529 155.7373 32.8579 -93.5773 81.9157 -44.0094 -162.6059 -160.6349 73.4401 -45.1565 -32.5794 -158.5045 82.8989 -32.652 -149.7402 91.0677 84.5737 -32.5145 -151.7066 -153.7701 89.1417 -30.0504 91.0488 -150.4466 -25.1296 -147.7072 -29.2026 96.1145 -28.8774 89.6272 -145.0558 -65.3999 176.33 54.8063 174.3323 56.0622 -65.4615 49.9634 -68.3067 170.1696 -138.4198 98.0244 -25.1024 -17.3824 -140.9382 95.935 102.1688 -21.387 -144.5139 36.7109 -86.5525 154.7304 160.6862 37.4227 -81.2944 -77.4654 159.2712 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.12080319999984 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.409741 0.000000 4.685963 2.343387 0.000000 4.038305 2.760828 2.238190 0.000000 6.535519 3.418537 2.421925 4.088270 0.000000 9.148637 3.250754 4.549356 5.589858 3.522744 0.000000 3.041889 4.754768 2.506236 3.173768 3.668636 6.758157 0.000000 2.943481 6.169291 5.341150 3.480159 7.147355 9.020940 4.613321 0.000000 7.297192 3.531936 3.267005 5.242599 3.638787 4.199108 5.165067 8.364765 0.000000 7.378928 3.177163 4.633752 3.460574 5.203626 4.606034 6.262301 5.847182 6.653801 0.000000 5.898400 2.986014 4.143558 2.596580 5.903780 5.909991 5.680324 4.540105 6.106013 2.854935 0.000000 6.024068 1.419394 1.445395 3.030350 2.462275 3.366631 3.927944 6.419900 2.435224 4.357808 4.092497 0.000000 6.991463 2.417981 2.358413 4.023585 1.410596 2.453071 4.412360 7.402149 2.788962 4.701345 5.268183 1.559829 0.000000 7.862495 2.403677 3.383947 4.318960 2.457856 1.416657 5.484143 7.711090 3.999155 3.751925 5.038628 2.463778 1.555989 0.000000 7.315186 1.473045 3.232460 3.413661 3.378043 2.449505 5.444286 6.743143 4.447571 2.422597 3.583874 2.393416 2.474139 1.543925 0.000000 3.640817 2.800705 1.417345 1.441003 3.769725 5.642929 2.469029 4.131652 4.236305 4.616194 3.402249 2.478081 3.688554 4.463564 3.864195 0.000000 2.356292 4.299047 2.352269 2.467507 4.327988 6.876929 1.427571 3.809477 5.055848 5.879335 4.697482 3.713573 4.665701 5.639759 5.251939 1.553614 0.000000 1.371499 5.221668 3.616544 2.725563 5.463548 7.932125 2.335450 2.430801 6.540014 6.043325 4.800169 4.946669 5.876779 6.615093 6.020463 2.559330 1.543901 0.000000 2.347631 5.073443 4.136030 2.482928 6.179813 8.056465 3.670345 1.432911 7.017210 5.419052 3.786978 5.207582 6.321416 6.788689 5.865724 2.823198 2.598842 1.545616 0.000000 3.725030 3.904830 3.583831 1.436085 5.504714 6.859943 3.980825 2.319060 6.473840 3.893667 2.432633 4.365789 5.445313 5.630995 4.535515 2.437889 3.024133 2.568834 1.544947 0.000000 6.472324 2.381247 2.462437 4.073469 3.623479 4.096239 4.672244 7.211476 1.423170 5.554092 4.711148 1.541318 2.646339 3.636783 3.590608 3.154994 4.254867 5.620253 5.864463 5.216860 0.000000 6.868466 2.463954 3.569303 2.938372 3.803257 3.691778 5.247323 5.849610 5.660220 1.422658 3.346261 3.327984 3.423832 2.575938 1.534549 3.891785 5.101156 5.505690 5.244938 3.845263 4.715968 0.000000 4.779540 3.887557 4.284038 2.404497 6.328248 6.997856 5.216083 3.294663 6.618398 3.873419 1.427473 4.664846 5.934514 5.971544 4.645639 3.151002 4.070815 3.828028 2.573107 1.541387 5.231302 4.211737 0.000000 7.734425 3.221188 3.147988 5.034772 2.001548 2.517780 5.078657 8.391346 2.295550 5.697417 6.172477 2.244935 1.118530 2.230507 3.349560 4.503906 5.386215 6.719492 7.245879 6.448586 2.719638 4.467139 6.863219 0.000000 8.187570 3.329972 3.962250 4.735486 2.524887 1.984917 5.698544 7.937689 4.904413 3.922156 5.671760 3.349837 2.221445 1.115336 2.246120 5.044661 6.059778 6.912558 7.160795 6.017207 4.637678 2.684401 6.538130 2.863126 0.000000 8.166868 2.031416 4.185960 4.204318 4.395899 2.532236 6.479416 7.404651 4.924798 2.479409 3.668023 3.175310 3.333006 2.234167 1.114675 4.688385 6.160467 6.887925 6.553619 5.142246 4.053083 2.195374 4.941899 4.009355 2.938428 0.000000 4.037526 2.808362 2.106327 2.093654 4.508829 5.875589 3.394624 4.497096 4.086168 4.900373 3.115065 2.664412 4.130375 4.869996 4.123619 1.105190 2.254671 3.171598 3.103360 2.730518 2.847706 4.382474 2.891967 4.818165 5.622608 4.744280 0.000000 2.439928 4.839082 2.910389 3.384513 4.918306 7.421507 2.060765 4.474633 4.945309 6.774331 5.297386 4.116582 5.161946 6.294149 5.964609 2.198907 1.116651 2.225808 3.210710 3.835459 4.261519 6.014239 4.630140 5.708165 6.819257 6.812905 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5.252500 4.799874 1.111598 5.111962 4.475942 3.752591 5.304966 4.430466 2.386329 3.920796 6.032575 4.909999 5.779683 0.000000 7.646807 2.718491 3.416324 5.078122 4.206960 2.970421 5.889966 8.162570 2.046107 5.863394 5.114911 2.171968 2.827983 3.277171 3.633278 4.242652 5.400001 6.685755 6.751516 6.060888 1.102135 5.012951 5.754186 2.673139 4.304550 3.945359 3.898992 5.355401 7.265482 6.562749 6.900455 1.795107 0.000000 6.514914 2.691669 3.143022 2.568253 2.753199 4.400967 4.709513 5.853415 5.538124 2.137342 3.517714 3.140444 3.131688 3.017006 2.186589 3.446003 4.606664 5.050322 4.995704 3.696651 4.648557 1.106411 4.218552 4.226145 3.189244 3.060794 4.092335 5.524780 4.879249 5.657036 3.673268 4.986150 5.105277 0.000000 8.305586 3.471236 4.612164 4.296612 3.436374 3.964279 6.407470 7.456579 6.515618 2.045236 4.433324 4.130006 3.644160 2.775117 2.156551 5.117064 6.362566 6.838673 6.680800 5.271042 5.542267 1.104193 5.487725 4.622733 2.493594 2.629347 5.617787 7.231122 6.644659 7.297761 5.134906 6.011751 5.668109 1.795462 0.000000 4.702556 3.832404 4.263810 2.984981 6.387910 6.841932 5.313312 3.636422 5.772696 4.793123 2.114768 4.494833 5.932576 6.193297 5.009419 3.096702 3.961685 3.858238 2.690581 2.209843 4.751622 5.132714 1.111886 6.705603 7.069910 5.197203 2.364769 4.149442 4.628055 2.261439 3.102329 3.938968 5.422174 4.926129 6.230875 0.000000 5.358554 4.662453 5.330363 3.399627 7.056269 7.604964 6.168211 3.279774 7.277694 4.325395 2.065459 5.584999 6.810910 6.819345 5.417720 4.166600 4.974525 4.435502 2.998562 2.181529 6.173268 5.101981 1.101804 7.738286 7.528577 5.496243 3.799751 5.428804 4.896158 3.026579 2.418841 5.505710 6.776587 4.971436 6.108706 1.788911 0.000000 6.023826 3.291676 1.930020 3.241182 0.995699 4.410737 3.247468 6.569304 3.935499 4.675709 5.192396 2.437548 2.002774 3.130733 3.414838 3.061746 3.732195 4.784206 5.432157 4.726060 3.739383 3.395368 5.525694 2.699816 3.359849 4.516441 3.940068 4.468954 4.668366 5.966660 5.073778 4.418926 4.389332 2.616113 3.778781 5.825578 6.511638 0.000000 9.119987 2.757301 4.535954 5.660181 4.199208 0.991530 7.195667 9.034780 4.207764 4.869573 5.124969 3.039977 2.862337 2.030638 2.544903 5.410622 6.823198 7.909892 7.778286 6.670408 3.163606 4.058884 6.249554 2.994054 2.872412 2.417949 5.259834 7.098892 8.277306 7.804379 7.233249 3.782013 2.407116 4.620149 4.379743 6.274904 7.134149 4.759650 0.000000 4.025606 4.717247 2.252055 3.485736 3.561105 6.523113 0.991720 5.640165 3.899673 6.489718 5.984759 3.652011 4.080413 5.469234 5.521923 2.621898 2.011587 3.262987 4.478177 4.598973 4.259896 5.537209 5.664071 4.404920 5.931508 6.542570 3.503356 2.475390 3.325515 4.865478 5.172934 4.552526 5.267839 4.599374 6.176042 5.649185 6.631955 2.669173 6.605134 0.000000 2.496504 7.046143 6.074596 4.368510 8.063240 10.072307 4.976158 0.992026 8.208709 7.175981 5.543487 7.186715 8.333557 8.999441 7.978712 4.708895 4.100331 2.626931 2.012204 3.288812 7.750242 7.434657 4.173971 9.127534 9.600451 8.531832 4.835406 4.443495 2.872251 2.391019 3.369116 7.170109 8.729795 6.698899 8.351992 4.289232 4.122003 7.156147 9.783070 5.882867 0.000000 5.776778 3.927527 2.392465 4.563699 3.907146 5.089691 3.733537 7.204471 0.991765 6.867436 5.941294 2.602526 3.316460 4.683756 5.043635 3.243896 3.585065 5.106698 5.768051 5.643197 2.003763 5.866750 5.967978 3.107885 5.486512 5.816680 3.295530 3.316088 5.664004 5.646540 6.535831 2.472975 2.870203 5.385871 6.577332 5.573318 7.056255 3.582677 4.911295 3.007179 7.524729 0.000000 6.947915 2.984353 4.475498 3.055249 4.951519 5.183299 6.146181 5.434457 6.593917 1.004540 1.831480 4.207959 4.782422 4.247814 2.745427 4.156073 5.489618 5.557592 4.800190 3.249933 5.344192 2.038709 2.940757 5.840975 4.679406 2.796115 4.265376 6.262462 5.631309 5.261229 3.144918 5.247209 5.666391 2.429040 2.902653 3.834460 3.338748 4.792868 5.016240 6.244444 6.400785 6.575954 0.000000 6.012883 1.806229 3.358598 2.478366 4.714736 4.707045 5.334721 5.069711 5.021535 2.817509 1.006460 2.993608 4.139293 4.012657 2.688483 2.907378 4.383131 4.757407 4.026278 2.742339 3.715829 2.975336 2.028483 5.039319 4.845728 2.843554 2.578348 4.873641 5.207595 4.111874 3.338310 3.357536 4.139752 3.087827 4.055597 2.375364 2.908324 4.442425 4.250716 5.358555 5.907187 5.050767 2.055757 0.000000 0.3853721 0.1893308 0.1523962 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= 264 264 264 264 264 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14476 LenP2D= 45678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.90D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1319.90977528755 -1319.91214330371 -0.002368016163 -1320.29119967208 -0.379056368365 -1320.30618685121 -0.014987179135 -1320.31012503018 -0.003938178967 -1320.31045313903 -0.000328108853 -1320.31046607901 -0.000012939981 -1320.31027020819 0.000195870824 -1320.31027194284 -0.000001734651 -1320.31027167665 0.000000266189 -1320.31027230782 -0.000000631172 -1320.31027231979 -0.000000011966 -1320.31027232020 -0.000000000414 -1320.31027232024 -0.000000000039 -1320.31027232030 -0.000000000055 -1320.31027232 15 1.315940404383e+03 -7.938485153415e+03 2.884239131599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. -1.39514301e+00 -4.03039445e-01 1.74589620e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 9 8 8 8 8 8 8 8 8 8 8 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 1 1 -0.055100374 -0.030708042 0.023837278 -0.002875219 0.017681247 0.012307380 -0.005593636 -0.019593947 0.006251037 0.006467152 -0.010090423 -0.004850141 -0.007984999 -0.027877042 -0.019956075 0.033761659 0.008274508 0.005597604 0.010490753 -0.018137127 -0.014141673 -0.017209811 0.007420556 -0.018016603 0.014312564 -0.020853783 0.015295879 -0.016629792 0.027719083 -0.002105405 0.029384256 0.006710446 -0.001900823 -0.001856309 0.004651781 0.012370951 0.012690090 0.003304937 0.004759177 -0.005723595 0.000320432 -0.002821599 0.003305765 0.000294084 -0.015125344 0.002985280 -0.005356429 -0.004047809 -0.002014838 0.001393854 0.004967154 0.038056244 0.025216080 -0.011661298 0.008354326 0.001479652 -0.007682985 -0.011449598 0.008608195 -0.009770221 0.006015872 0.012191097 0.003276041 0.007565610 -0.004585253 -0.013060356 -0.011540839 0.011576712 -0.003957067 -0.006948199 0.011177103 -0.005331941 -0.008162573 0.000784247 0.008309324 0.001294621 -0.005992911 -0.011223794 -0.003424051 -0.000722410 0.005367512 -0.005403580 0.008954693 -0.001455170 0.005067611 0.009180717 0.009739470 0.006290936 -0.005351908 0.003129230 -0.008326195 0.000084958 0.013493071 -0.005911113 0.002863872 -0.000923107 -0.006573162 -0.002935893 -0.005674980 0.007817710 -0.002614273 0.000547659 0.002603784 -0.004524823 0.005042269 -0.006336292 -0.004291139 0.002909707 -0.003903825 -0.006835400 0.002717235 0.002836829 -0.000612119 0.003323800 -0.000294739 0.001592811 0.005182349 -0.000124686 0.001643093 0.002089666 -0.005688092 -0.003215653 0.001154829 0.000326582 -0.003657324 0.000106238 0.001563640 0.001740346 -0.001222319 -0.002115769 0.003091392 0.003153851 0.055100374 0.011711476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1320.35644288895 -1320.35646072800 -0.000017839056 -1320.35646062729 0.000000100708 -1320.35646101864 -0.000000391349 -1320.35646103104 -0.000000012397 -1320.35646103608 -0.000000005039 -1320.35646103621 -0.000000000128 -1320.35646103621 -0.000000000002 -1320.35646104 8 1.314624254437e+03 -7.870174689301e+03 2.850493279501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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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0.000007775 0.000019602 0.000033367 0.000006272 0.000022549 0.000022456 -0.000002298 0.000012657 0.000019535 -0.000011449 0.000015378 -0.000005054 -0.000016322 -0.000020507 0.000006329 0.000007472 0.000005634 0.000017723 0.000009809 -0.000001748 0.000002359 0.000004837 -0.000022651 0.000008878 -0.000017827 -0.000004230 -0.000003066 0.000001148 0.000007070 -0.000003680 0.000010506 -0.000009868 -0.000024409 -0.000062397 -0.000030060 0.000005282 -0.000003392 0.000020372 0.000034788 323.12080319999984 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000128004 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H21FO10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.12080319999984 0 1 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29329.inp" -scrdir="/scratch/" chk=000128004-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 000128004 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 19 16 16 16 16 16 16 16 16 16 16 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 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 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 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| 0.000290 0.000082 0.061636 0.020224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.7007037853 272 636 272 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 0 323.12080319999984 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567389 0.000000 4.861617 2.477818 0.000000 4.110957 2.948376 2.340035 0.000000 6.992454 3.308589 2.583004 3.965193 0.000000 9.349376 3.092083 4.596913 5.801176 3.691734 0.000000 3.135149 5.024791 2.677795 3.192561 4.216700 7.167006 0.000000 2.887064 6.283274 5.539854 3.610281 7.429967 9.313445 4.793756 0.000000 6.614408 3.728537 2.843778 4.999624 4.038042 4.457756 4.635697 7.822702 0.000000 7.618547 3.227516 4.749072 3.600946 4.676122 4.866295 6.480788 6.211449 6.844707 0.000000 6.066528 2.786748 4.163900 2.749120 5.520576 5.579127 5.815422 4.654451 5.968926 2.791899 0.000000 6.199985 1.457107 1.505979 3.149889 2.517996 3.189852 4.176864 6.555264 2.484961 4.375853 3.970891 0.000000 7.285709 2.428058 2.444129 4.112952 1.456778 2.507493 4.775583 7.678112 3.121797 4.613674 5.074189 1.564725 0.000000 8.318448 2.387741 3.609191 4.643994 2.437765 1.468387 6.046888 8.227788 4.317554 3.874552 4.865431 2.447823 1.552682 0.000000 7.670762 1.537822 3.454910 3.711079 3.098947 2.499488 5.870427 7.134671 4.795330 2.485581 3.430611 2.451576 2.441091 1.540371 0.000000 3.732817 2.885679 1.439880 1.458965 3.832636 5.629047 2.510680 4.175316 3.776428 4.691052 3.465183 2.533571 3.749471 4.648651 4.047333 0.000000 2.452282 4.419900 2.428932 2.472643 4.658599 6.985747 1.456582 3.865920 4.394429 6.020915 4.789675 3.823823 4.854372 5.972248 5.522023 1.560010 0.000000 1.472095 5.286475 3.699933 2.669624 5.737715 8.091530 2.393565 2.473310 5.878685 6.181255 4.849254 5.022063 6.060579 6.990881 6.284944 2.516817 1.539581 0.000000 2.402090 5.051655 4.187472 2.502537 6.286242 8.081240 3.741930 1.461287 6.367905 5.587833 3.846980 5.201153 6.405956 7.055012 6.062169 2.779090 2.592901 1.538312 0.000000 3.800664 3.920623 3.668070 1.488204 5.444105 6.943124 4.074582 2.413980 6.077659 4.045742 2.497421 4.388687 5.506120 5.888449 4.735958 2.429588 3.052755 2.549309 1.552340 0.000000 6.565174 2.422676 2.458714 4.227130 3.792879 3.600023 4.835754 7.228462 1.456548 5.635660 4.686460 1.539803 2.628488 3.455909 3.618425 3.234839 4.312250 5.630028 5.793587 5.231562 0.000000 7.401521 2.554069 3.808178 3.320030 3.264552 3.861196 5.705852 6.538555 5.840625 1.455763 3.388812 3.370385 3.287694 2.637191 1.541251 4.150049 5.476283 5.940335 5.693148 4.266920 4.776603 0.000000 4.881970 3.681873 4.254161 2.492496 6.074307 6.707162 5.288432 3.337299 6.189637 3.917541 1.458437 4.511062 5.782906 5.905039 4.589243 3.126835 4.089049 3.823029 2.582186 1.554007 5.103775 4.420438 0.000000 7.858422 3.274245 3.070225 5.050327 2.109117 2.603247 5.235001 8.536114 2.746500 5.676862 6.012490 2.211385 1.103602 2.207131 3.381782 4.457766 5.406787 6.748899 7.207375 6.435768 2.666869 4.355461 6.682702 0.000000 8.952264 3.360611 4.325775 5.239695 2.503155 2.054705 6.517713 8.811636 5.183690 4.095146 5.610522 3.384607 2.181037 1.098949 2.218746 5.399324 6.630323 7.589881 7.723218 6.519307 4.474656 2.795703 6.666011 2.715685 0.000000 8.423354 2.102291 4.397081 4.457489 4.165419 2.584294 6.858183 7.653343 5.447337 2.543917 3.444298 3.271781 3.370026 2.203519 1.104569 4.840831 6.372524 7.057299 6.638648 5.248336 4.146600 2.161277 4.793152 4.170197 2.809254 0.000000 4.017422 2.813001 2.108932 2.118811 4.576261 5.668397 3.421218 4.323266 3.661912 4.938939 3.134013 2.686056 4.159450 4.919423 4.218020 1.114092 2.209361 3.019217 2.883583 2.593925 2.939996 4.575742 2.741161 4.785680 5.813370 4.814239 0.000000 2.488865 4.873405 2.938817 3.372536 5.329443 7.356001 2.126745 4.375618 4.148445 6.853120 5.317207 4.173627 5.321613 6.511202 6.142380 2.189723 1.111711 2.179298 3.092267 3.780689 4.260370 6.311285 4.550396 5.708287 7.263295 6.930729 2.370527 0.000000 2.077600 5.664079 4.025721 2.850800 5.638878 8.340230 2.389815 2.675242 6.458794 6.132272 5.264712 5.400413 6.212047 7.112938 6.438348 3.058648 2.168616 1.103210 2.190561 2.875915 6.229181 5.862278 4.358356 6.952664 7.567023 7.274577 3.802957 3.023418 0.000000 2.565258 5.180944 4.441163 3.125419 6.782462 8.226056 4.218685 2.117432 6.191624 6.128272 3.961265 5.323747 6.689904 7.357289 6.379211 3.011736 2.863293 2.154519 1.114631 2.210253 5.625704 6.249586 2.613276 7.403164 8.140395 6.865917 2.715838 2.968420 3.081698 0.000000 4.316880 4.534918 4.386871 2.050470 5.764906 7.414631 4.593239 2.402648 6.978445 3.839972 2.914289 5.098308 6.014306 6.260747 5.046382 3.304972 3.817166 3.082481 2.170905 1.100731 6.116359 4.249943 2.201478 7.016089 6.743860 5.537693 3.639830 4.669565 3.040907 3.039186 0.000000 6.123855 2.603805 2.783958 4.076648 4.630242 4.388146 4.941184 6.679546 2.139671 5.722493 4.229512 2.176825 3.564097 4.242708 4.039827 3.043038 4.109572 5.284514 5.252500 4.799874 1.111599 5.111963 4.475942 3.752592 5.304967 4.430466 2.386329 3.920796 6.032576 4.909999 5.779683 0.000000 7.646807 2.718491 3.416324 5.078123 4.206960 2.970421 5.889965 8.162570 2.046107 5.863393 5.114911 2.171968 2.827983 3.277171 3.633278 4.242652 5.400002 6.685755 6.751516 6.060888 1.102136 5.012951 5.754186 2.673139 4.304550 3.945359 3.898992 5.355401 7.265482 6.562749 6.900456 1.795108 0.000000 6.514914 2.691669 3.143022 2.568253 2.753199 4.400966 4.709513 5.853414 5.538124 2.137342 3.517714 3.140445 3.131688 3.017006 2.186589 3.446003 4.606664 5.050322 4.995705 3.696651 4.648556 1.106411 4.218552 4.226145 3.189244 3.060794 4.092335 5.524780 4.879249 5.657035 3.673268 4.986150 5.105277 0.000000 8.305587 3.471237 4.612165 4.296613 3.436375 3.964279 6.407470 7.456579 6.515619 2.045236 4.433325 4.130007 3.644160 2.775118 2.156552 5.117064 6.362567 6.838674 6.680801 5.271042 5.542267 1.104193 5.487726 4.622733 2.493594 2.629347 5.617788 7.231122 6.644660 7.297761 5.134907 6.011752 5.668110 1.795463 0.000000 4.702557 3.832404 4.263810 2.984982 6.387910 6.841931 5.313312 3.636422 5.772695 4.793122 2.114767 4.494833 5.932576 6.193297 5.009419 3.096702 3.961686 3.858239 2.690582 2.209844 4.751621 5.132714 1.111886 6.705603 7.069910 5.197203 2.364769 4.149442 4.628056 2.261439 3.102329 3.938968 5.422174 4.926128 6.230876 0.000000 5.358554 4.662453 5.330363 3.399627 7.056269 7.604963 6.168210 3.279773 7.277693 4.325394 2.065459 5.584999 6.810909 6.819345 5.417719 4.166599 4.974525 4.435502 2.998562 2.181528 6.173267 5.101981 1.101803 7.738285 7.528577 5.496243 3.799750 5.428803 4.896158 3.026579 2.418840 5.505709 6.776587 4.971435 6.108706 1.788910 0.000000 6.023827 3.291676 1.930020 3.241183 0.995699 4.410737 3.247468 6.569304 3.935499 4.675709 5.192396 2.437548 2.002774 3.130733 3.414838 3.061746 3.732195 4.784207 5.432158 4.726060 3.739383 3.395369 5.525694 2.699816 3.359849 4.516442 3.940069 4.468954 4.668366 5.966660 5.073779 4.418926 4.389332 2.616113 3.778781 5.825578 6.511638 0.000000 9.119987 2.757302 4.535955 5.660182 4.199209 0.991530 7.195666 9.034779 4.207764 4.869573 5.124968 3.039977 2.862337 2.030639 2.544903 5.410622 6.823198 7.909892 7.778287 6.670408 3.163607 4.058884 6.249554 2.994054 2.872413 2.417949 5.259834 7.098892 8.277306 7.804378 7.233250 3.782013 2.407116 4.620149 4.379743 6.274903 7.134149 4.759650 0.000000 4.025606 4.717247 2.252056 3.485736 3.561106 6.523113 0.991720 5.640166 3.899674 6.489718 5.984760 3.652012 4.080414 5.469234 5.521924 2.621898 2.011587 3.262987 4.478177 4.598973 4.259896 5.537210 5.664072 4.404921 5.931509 6.542570 3.503356 2.475390 3.325515 4.865477 5.172935 4.552526 5.267839 4.599374 6.176043 5.649185 6.631955 2.669173 6.605135 0.000000 2.496505 7.046143 6.074596 4.368509 8.063240 10.072307 4.976158 0.992026 8.208709 7.175980 5.543487 7.186715 8.333556 8.999441 7.978712 4.708895 4.100332 2.626931 2.012203 3.288812 7.750241 7.434657 4.173971 9.127534 9.600451 8.531831 4.835406 4.443495 2.872251 2.391019 3.369116 7.170109 8.729795 6.698899 8.351992 4.289232 4.122002 7.156147 9.783070 5.882867 0.000000 5.776778 3.927526 2.392465 4.563699 3.907146 5.089691 3.733537 7.204471 0.991764 6.867435 5.941294 2.602525 3.316460 4.683756 5.043634 3.243896 3.585065 5.106697 5.768051 5.643197 2.003762 5.866750 5.967978 3.107885 5.486512 5.816679 3.295530 3.316088 5.664005 5.646539 6.535831 2.472975 2.870203 5.385871 6.577332 5.573318 7.056254 3.582677 4.911294 3.007179 7.524730 0.000000 6.947915 2.984354 4.475499 3.055249 4.951519 5.183298 6.146181 5.434456 6.593917 1.004539 1.831480 4.207959 4.782421 4.247814 2.745427 4.156072 5.489619 5.557592 4.800191 3.249933 5.344192 2.038709 2.940757 5.840974 4.679406 2.796115 4.265377 6.262462 5.631309 5.261229 3.144918 5.247209 5.666391 2.429039 2.902652 3.834460 3.338748 4.792868 5.016239 6.244445 6.400785 6.575954 0.000000 6.012883 1.806230 3.358598 2.478366 4.714737 4.707045 5.334721 5.069711 5.021534 2.817509 1.006460 2.993609 4.139293 4.012658 2.688483 2.907377 4.383131 4.757407 4.026278 2.742339 3.715829 2.975337 2.028483 5.039319 4.845729 2.843555 2.578348 4.873641 5.207596 4.111873 3.338311 3.357536 4.139752 3.087827 4.055598 2.375363 2.908323 4.442425 4.250716 5.358555 5.907187 5.050766 2.055758 0.000000 C12H21FO10 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 0 323.12080319999984 AuxInfo=1/0/N:23,22,21,20,15,18,19,14,17,13,16,12,1,11,10,9,8,6,7,5,4,2,3/rA:44FOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s1s17;s8s18;s4s19;s9s12;s10s15;s11s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3853721 0.1893308 0.1523962 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14476 LenP2D= 45678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.90D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 261 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1319.96993178060 -1319.94434916239 0.025582618201 -1320.33460253494 -0.390253372545 -1320.35171503855 -0.017112503611 -1320.35577425896 -0.004059220406 -1320.35643714092 -0.000662881966 -1320.35645477698 -0.000017636055 -1320.35643949556 0.000015281418 -1320.35644128323 -0.000001787674 -1320.35644116066 0.000000122569 -1320.35644192061 -0.000000759941 -1320.35644193664 -0.000000016032 -1320.35644193793 -0.000000001292 -1320.35644193799 -0.000000000058 -1320.35644193796 0.000000000027 -1320.35644194 15 1.314624394913e+03 -7.870175059214e+03 2.850493518577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 402652468 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= 790000000 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= 1.65D-14 1.00D-09 XBig12= 1.55D+02 1.85D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.72D+01 4.32D-01. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.18D-02 2.06D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 4.60D-05 5.27D-04. 94 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.22D-09 5.74D-06. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.24D-13 5.61D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 5.98D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.241 -3.905 159.053 -2.277 -0.277 134.944 273.609 -4.353 258.527 -3.190 2.351 238.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7867.200S Tue Oct 3 05:48:28 2017 -24.27569 -18.84447 -18.82914 -18.81048 -18.79586 -18.79512 -18.79391 -18.78614 -18.78131 -18.77766 -18.73842 -10.05815 -10.05478 -10.00882 -10.00231 -9.99737 -9.98934 -9.98920 -9.98289 -9.98236 -9.98066 -9.97482 -9.94711 -1.09510 -1.04299 -0.99922 -0.97549 -0.96725 -0.96432 -0.96131 -0.95486 -0.94833 -0.94240 -0.90939 -0.75996 -0.75390 -0.73338 -0.72381 -0.66952 -0.66251 -0.63640 -0.60568 -0.59860 -0.57768 -0.57017 -0.54383 -0.53422 -0.52336 -0.50880 -0.50661 -0.49646 -0.49220 -0.47411 -0.46884 -0.46179 -0.45638 -0.44131 -0.43881 -0.43090 -0.42426 -0.41978 -0.41607 -0.41453 -0.40983 -0.40604 -0.39563 -0.38434 -0.37049 -0.36776 -0.35829 -0.35229 -0.33790 -0.33616 -0.32534 -0.32383 -0.31852 -0.31254 -0.30945 -0.30791 -0.29916 -0.29483 -0.28613 -0.27346 -0.26647 -0.25809 -0.25556 -0.25398 -0.24792 -0.23807 -0.23353 -0.20845 -0.03914 -0.02273 -0.01053 0.00415 0.01386 0.02276 0.02502 0.03361 0.04190 0.04264 0.05971 0.06357 0.07424 0.08248 0.08831 0.08994 0.09486 0.09715 0.10394 0.10536 0.11226 0.11432 0.12305 0.12765 0.13683 0.14004 0.14703 0.15040 0.15266 0.16022 0.16221 0.17225 0.17872 0.18117 0.18840 0.19465 0.19810 0.20326 0.21019 0.21461 0.22109 0.23119 0.23357 0.24473 0.24954 0.27806 0.28710 0.29140 0.29720 0.30539 0.30908 0.31501 0.32480 0.33548 0.33989 0.34517 0.34550 0.35017 0.35962 0.36317 0.36703 0.37238 0.37865 0.38336 0.39011 0.40226 0.40835 0.41741 0.42591 0.43377 0.44132 0.45131 0.45531 0.48140 0.49244 0.49682 0.50288 0.52348 0.54455 0.55181 0.56707 0.60587 0.61727 0.62972 0.64139 0.64505 0.65971 0.68437 0.70021 0.71205 0.72471 0.74084 0.74192 0.77781 0.78957 0.79462 0.80120 0.80311 0.82116 0.82825 0.84397 0.84521 0.86663 0.88009 0.88554 0.89366 0.90426 0.90861 0.92143 0.92708 0.93536 0.94997 0.96107 0.96963 0.97700 0.98995 0.99983 1.00640 1.02140 1.02422 1.03195 1.04172 1.05232 1.06209 1.06548 1.08369 1.08873 1.09547 1.10350 1.11392 1.12050 1.13128 1.14485 1.17552 1.18507 1.20063 1.21149 1.21803 1.23271 1.24660 1.28091 1.29756 1.32720 1.34685 1.39225 1.40355 1.44953 1.60577 1.65198 1.66576 1.70129 1.71794 1.72985 1.75123 1.78296 1.79037 1.87498 1.95411 22.33096 22.37873 22.46059 22.47773 22.51772 22.53810 22.55939 22.57069 22.59324 22.60798 22.61895 22.62761 41.44156 41.46483 41.49394 41.49553 41.50156 41.51743 41.52171 41.52854 41.54135 41.56734 52.96755 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 F O O O O O O O O O O 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 H H -0.221557 -0.352818 -0.383518 -0.241955 -0.450695 -0.429620 -0.431980 -0.437583 -0.399416 -0.454178 -0.470365 0.265631 -0.186497 -0.141280 -0.145315 0.008986 -0.145033 -0.075521 -0.113130 -0.104916 -0.359763 -0.350395 -0.355638 0.289216 0.291392 0.280039 0.212993 0.228276 0.276303 0.206885 0.289629 0.200965 0.233137 0.233039 0.225704 0.179003 0.264354 0.375952 0.345436 0.358272 0.363221 0.346984 0.370389 0.405366 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 F O O O O O O O O O O C C C C C C C C C C C C -0.221557 -0.352818 -0.383518 -0.241955 -0.074742 -0.084184 -0.073708 -0.074362 -0.052432 -0.083790 -0.064999 0.265631 0.102719 0.150113 0.134724 0.221979 0.083244 0.200782 0.093755 0.184713 0.074339 0.108348 0.087719 0.00000 -9.98465713e-01 -7.89994972e-01 1.68714854e+00 1.89240835e+02 -3.90491880e+00 1.59052825e+02 -2.27745037e+00 -2.76897087e-01 1.34943825e+02 -10.3769 0.0007 0.0008 0.0009 6.8156 11.1317 35.8051 36.5971 61.5186 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 35.7050 36.5496 61.5096 71.4245 80.7961 90.9495 104.9022 108.4760 139.0520 147.4044 167.6115 181.9698 186.2660 200.4777 209.3970 218.2846 231.2042 236.9975 255.1388 272.8892 280.1141 293.1715 302.0198 327.7718 333.9637 349.5402 358.5375 371.5554 382.4407 406.1877 415.0739 416.5079 426.8971 463.4333 487.3654 504.2991 520.6637 549.6759 551.4094 586.4800 617.9072 673.0566 684.9488 716.4260 730.9124 747.7934 782.8303 792.4111 828.2506 847.8297 879.5812 911.8394 926.8976 929.7399 960.2692 968.1479 976.4600 980.5718 991.1508 995.0797 1010.0243 1020.7184 1023.9358 1038.6128 1044.2544 1048.9716 1051.8714 1067.6828 1078.0322 1083.7073 1087.1538 1125.7118 1133.0811 1181.4492 1188.0878 1195.8871 1199.0689 1213.2314 1221.6084 1235.7810 1249.9258 1260.7122 1270.5623 1279.7431 1285.9030 1298.7894 1299.4089 1305.5183 1313.6304 1319.1087 1323.2464 1344.4419 1354.0883 1359.2221 1359.9767 1360.6979 1369.6754 1371.1188 1375.3097 1382.8715 1396.5966 1441.3943 1460.0771 1466.0449 1474.5295 2920.3684 2931.3741 2949.6384 2959.1963 2965.2271 3005.1901 3049.1497 3056.7192 3074.4069 3082.5144 3085.9691 3086.4893 3097.7666 3112.3542 3254.7853 3313.0074 3481.6351 3550.4005 3551.4121 3552.2300 3552.9048 7.5413 6.7465 7.1218 8.1241 7.1808 5.4920 6.4329 5.0822 4.3899 5.3639 5.3480 3.8501 3.8304 3.1534 3.4913 3.0973 3.6882 4.3287 5.1822 1.7912 2.3999 2.6176 2.9863 4.1593 2.3135 2.9474 2.5133 5.0335 3.4605 2.4743 1.1946 2.8061 5.1968 1.8555 3.9928 4.4581 3.4248 4.0393 4.2421 4.0377 4.1116 3.2461 1.2991 1.2634 3.5222 5.2115 3.7727 4.4745 3.8227 2.9671 3.0884 5.6363 3.6549 3.6398 3.2183 4.0934 4.1792 3.5711 4.7215 3.1409 4.1580 4.9206 3.9202 4.3356 3.0504 3.7281 3.0457 2.3088 2.4753 3.7147 4.3378 2.9735 1.6819 1.1674 1.2834 1.1885 1.3575 1.5755 1.3258 1.2236 1.1749 1.4556 1.2325 1.3157 1.2202 1.2668 1.2555 1.2852 1.2893 1.2826 1.3246 1.2401 1.2714 1.2386 1.3550 1.3289 1.3768 1.2555 1.2540 1.5402 1.1469 1.0774 1.0874 1.1072 1.0822 1.0818 1.0819 1.0713 1.0696 1.0839 1.0602 1.0865 1.0880 1.1028 1.0901 1.0868 1.0931 1.0910 1.0883 1.0708 1.0679 1.0648 1.0654 1.0663 1.0659 1.0655 0.0057 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