Gaussian 09 GINC-KIMIK2079 CBGUSER 000192517 EM64L-G09RevD.01 18-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 316.1875999999998 0 1 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17955.inp" -scrdir="/scratch/" chk=000192517.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 000192517 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 19 21 22 23 23 24 17 20 46 20 21 14 17 35 14 21 36 19 24 39 18 41 42 22 24 23 47 48 12 13 26 27 17 20 25 15 28 29 16 30 18 31 32 19 33 34 37 38 22 23 40 43 44 45 1.2154 1.3764 0.9955 1.2045 1.2167 1.494 1.3949 1.017 1.4771 1.4001 1.0251 1.4038 1.4058 1.0212 1.496 1.0169 1.0169 1.3931 1.3543 1.4864 1.0163 1.0171 1.5395 1.5333 1.1103 1.1081 1.5359 1.5166 1.1272 1.5325 1.1087 1.1143 1.5502 1.1369 1.5392 1.1075 1.108 1.4802 1.1148 1.1133 1.1114 1.1133 1.4031 1.5322 1.0748 1.115 1.1152 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 14 14 17 14 14 21 19 19 24 18 18 41 22 23 23 47 12 12 12 13 13 26 11 11 11 17 17 20 11 11 11 15 15 28 5 5 5 6 6 16 13 13 13 18 18 31 14 14 14 19 19 33 1 1 5 8 8 8 15 15 37 7 7 16 2 2 3 4 4 6 9 9 19 10 10 10 21 21 43 7 7 9 2 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 46 17 35 35 21 36 36 24 39 39 41 42 42 24 47 48 48 13 26 27 26 27 27 17 20 25 20 25 25 15 28 29 28 29 29 6 16 30 16 30 30 18 31 32 31 32 32 19 33 34 33 34 34 5 12 12 15 37 38 37 38 38 16 22 22 3 12 12 6 23 23 19 40 40 21 43 44 43 44 44 9 45 45 112.9104 120.8109 117.1044 121.8771 121.054 117.6835 119.555 106.8354 126.6707 126.4281 110.3698 110.4017 106.7059 106.3411 110.3212 110.3298 107.2511 112.6101 109.0257 109.4566 109.7588 110.1694 105.5726 111.8182 110.3556 109.1462 109.7762 108.1988 107.4182 111.7575 110.4803 109.4465 109.8121 109.9154 105.225 109.0778 110.2215 108.2169 109.9446 109.3639 109.9835 111.3002 110.4662 109.8147 110.0606 109.1922 105.855 113.8104 108.7824 108.1263 109.5641 111.2433 104.9072 121.6195 123.9927 114.3879 109.6956 112.4792 109.1309 109.5271 109.8169 106.1164 123.3385 106.0651 130.5907 120.3648 108.3498 131.2092 121.9302 121.9307 115.9823 110.0838 121.2347 128.6744 109.966 114.482 109.9466 107.6973 108.3571 106.164 110.6725 123.4535 125.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 17 17 17 35 35 35 14 14 35 35 21 21 21 36 36 36 14 14 36 36 24 24 39 39 19 19 39 39 41 41 41 42 42 42 24 24 22 22 47 47 47 48 48 48 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 20 20 25 25 11 11 17 17 25 25 11 11 11 28 28 28 29 29 29 5 5 5 6 6 6 30 30 30 13 13 13 31 31 31 32 32 32 14 14 33 33 34 34 7 7 16 16 4 4 4 6 6 6 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 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 19 19 19 19 21 21 21 21 21 21 20 20 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 21 21 21 21 19 19 19 19 24 24 24 24 18 18 18 18 18 18 22 22 24 24 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 3 12 6 16 30 6 16 30 1 12 1 12 5 16 30 5 16 30 4 23 4 23 16 22 16 22 9 45 9 45 15 37 38 15 37 38 19 40 7 45 21 43 44 21 43 44 17 20 25 17 20 25 17 20 25 15 28 29 15 28 29 15 28 29 1 5 1 5 1 5 2 3 2 3 2 3 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 8 37 38 8 37 38 8 37 38 7 22 7 22 7 22 9 40 9 40 10 43 44 10 43 44 -6.3232 176.5093 140.3367 -98.8636 21.4441 -44.8013 75.9983 -163.694 0.2313 -179.8052 -174.3818 5.5817 -97.7385 141.2925 20.4363 67.3048 -53.6641 -174.5203 -8.6631 175.8078 -173.431 11.0399 -179.3821 -0.1645 3.4294 -177.353 0.401 -179.5902 177.5983 -2.393 85.8373 -36.3262 -153.8112 -156.4361 81.4004 -36.0846 0.358 -178.7523 -0.4657 179.5253 162.2774 -76.3363 43.048 -79.3984 41.9879 161.3722 -51.8382 70.6592 -171.5148 -173.9098 -51.4124 66.4137 71.0669 -166.4357 -48.6096 -176.144 61.2661 -54.1479 -54.4876 -177.0775 67.5084 61.3508 -61.2391 -176.6531 114.9076 -65.0549 -7.9199 172.1176 -124.8602 55.1773 141.9192 -34.8318 -94.3932 88.8557 23.0353 -153.7157 -172.0456 -49.4655 66.9217 -49.075 73.5051 -170.1077 66.2282 -171.1917 -54.8045 -51.6779 -174.1351 72.459 68.6012 -53.856 -167.262 -170.9162 66.6266 -46.7794 82.0719 -154.0214 -37.8619 -40.7415 83.1653 -160.6753 -156.5316 -32.6248 83.5346 100.8407 -78.1692 -137.133 43.8571 -21.5974 159.3927 -0.1154 178.9101 179.0238 -1.9507 138.6082 13.2466 -101.1951 -45.8628 -171.2244 74.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 94104 LenC2= 15958 LenP2D= 49095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.79D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00125 0.00208 0.00254 0.00330 0.00421 0.00428 0.00528 0.00617 0.00657 0.00666 0.00895 0.01042 0.01130 0.01377 0.01737 0.01934 0.01989 0.01995 0.02305 0.02352 0.03051 0.03460 0.03547 0.03627 0.03816 0.03849 0.03923 0.04143 0.04573 0.04601 0.04668 0.04765 0.04790 0.04938 0.05047 0.05103 0.05192 0.05341 0.05521 0.05751 0.06140 0.06215 0.06428 0.06872 0.07383 0.08250 0.08404 0.08524 0.09326 0.09798 0.10160 0.11183 0.12276 0.12431 0.12811 0.13317 0.13898 0.14591 0.14728 0.15732 0.15863 0.15924 0.16021 0.16021 0.16045 0.16217 0.16340 0.16433 0.17892 0.19242 0.20947 0.21356 0.22029 0.22249 0.22488 0.22652 0.23157 0.23443 0.24069 0.24595 0.24824 0.25146 0.25386 0.25719 0.26432 0.27563 0.28160 0.28767 0.28881 0.29056 0.29567 0.29733 0.30236 0.30761 0.31203 0.32036 0.32097 0.32135 0.32226 0.32325 0.32368 0.32471 0.32593 0.32674 0.32781 0.32803 0.32857 0.32937 0.33154 0.34129 0.36134 0.36283 0.36514 0.36899 0.38257 0.39474 0.40601 0.42012 0.43031 0.44206 0.44674 0.44862 0.44915 0.44959 0.44992 0.45596 0.46370 0.46517 0.48623 0.48939 0.53067 0.73528 0.84790 0.94764 1.00548 1.49289 2.04951 RFO step: Lambda=-2.27272335D-07. 1 2 3 0.00178488 0.00000239 0.00000000 0.00000167 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.39981 2.63829 1.88076 2.36014 2.39330 2.81426 2.60020 1.93081 2.74567 2.60860 1.95257 2.65311 2.62275 2.01447 2.84086 1.94523 1.94667 2.65113 2.55518 2.79114 1.93085 1.93088 2.94336 2.92055 2.09076 2.09481 2.93654 2.88255 2.09360 2.91594 2.08895 2.08864 2.94830 2.09053 2.91851 2.09459 2.09418 2.85158 2.09116 2.08714 2.08922 2.10007 2.66014 2.92524 2.05915 2.09098 2.09021 2.05592 1.91412 2.12758 2.04241 2.10990 2.15462 2.13114 1.99431 1.87366 2.24116 2.16361 1.94802 1.94521 1.89840 1.82498 2.01533 2.02061 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0.00105 2.39982 2.63814 1.88076 2.36011 2.39316 2.81434 2.60020 1.93083 2.74561 2.60869 1.95250 2.65305 2.62279 2.01435 2.84083 1.94520 1.94666 2.65111 2.55521 2.79105 1.93087 1.93087 2.94338 2.92051 2.09077 2.09480 2.93640 2.88271 2.09362 2.91589 2.08894 2.08863 2.94829 2.09055 2.91850 2.09464 2.09421 2.85159 2.09114 2.08717 2.08918 2.10006 2.66014 2.92523 2.05915 2.09098 2.09028 2.05590 1.91425 2.12766 2.04217 2.11000 2.15454 2.13114 1.99449 1.87369 2.24130 2.16344 1.94826 1.94523 1.89838 1.82500 2.01528 2.02062 1.95955 1.98578 1.89911 1.88297 1.92316 1.90100 1.86781 1.92670 1.96211 1.91145 1.90850 1.89360 1.85919 1.97281 1.88466 1.90997 1.89537 1.93629 1.86057 1.90651 1.96037 1.85788 1.95122 1.89240 1.89189 1.96210 1.90891 1.92985 1.89473 1.89754 1.86800 2.01561 1.85732 1.86241 1.92095 1.93409 1.86601 2.13629 2.14755 1.99741 1.94181 1.87601 1.94511 1.91095 1.91645 1.87153 2.15594 1.83040 2.29682 2.13788 1.92483 2.22014 2.18250 2.12578 1.97490 1.93880 2.10056 2.24325 1.98143 1.95189 1.95346 1.86308 1.85742 1.84806 1.95684 2.14768 2.17862 -0.09649 3.07081 2.73938 -1.36848 0.69949 -0.31496 1.86037 -2.35485 0.07137 -3.13519 3.12236 -0.08420 -1.67126 2.43126 0.34664 1.55852 -0.62214 -2.70676 0.05358 -3.08502 3.11324 -0.02536 3.13714 0.00280 0.09815 -3.03620 0.00246 -3.12925 3.04715 -0.08456 2.77919 0.68722 -1.35869 -1.37731 2.81390 0.76799 0.00841 -3.09991 -0.00658 3.12492 1.96667 -2.20704 -0.13656 -1.97567 0.13381 2.20429 -0.88912 1.24709 -2.97297 -3.04046 -0.90425 1.15888 1.22209 -2.92489 -0.86175 2.82311 0.72603 -1.29267 -1.32190 2.86420 0.84550 0.72202 -1.37507 2.88942 1.75389 -1.32227 -0.41348 2.79355 -2.43467 0.77236 2.89531 -0.21906 -1.24142 1.92739 0.80161 -2.31276 -2.95157 -0.84552 1.20727 -0.86062 1.24544 -2.98497 1.17869 -2.99844 -0.94566 -1.15153 2.99444 1.00654 0.99892 -1.13829 -3.12619 3.08384 0.94663 -1.04127 0.98821 3.05933 -1.17346 -1.12599 0.94513 2.99553 3.13084 -1.08122 0.96917 1.96698 -1.18398 -2.21325 0.91897 -0.15294 2.97928 -0.00702 3.09788 -3.14053 -0.03563 -3.09500 1.02947 -0.93838 0.04371 -2.11501 2.20033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.009880 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 19 21 22 23 23 24 17 20 46 20 21 14 17 35 14 21 36 19 24 39 18 41 42 22 24 23 47 48 12 13 26 27 17 20 25 15 28 29 16 30 18 31 32 19 33 34 37 38 22 23 40 43 44 45 1.2699 1.3961 0.9953 1.2489 1.2665 1.4892 1.376 1.0217 1.4529 1.3804 1.0333 1.404 1.3879 1.066 1.5033 1.0294 1.0301 1.4029 1.3521 1.477 1.0218 1.0218 1.5576 1.5455 1.1064 1.1085 1.5539 1.5254 1.1079 1.543 1.1054 1.1053 1.5602 1.1063 1.5444 1.1084 1.1082 1.509 1.1066 1.1045 1.1056 1.1113 1.4077 1.548 1.0897 1.1065 1.1061 1.0879 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 14 14 17 14 14 21 19 19 24 18 18 41 22 23 23 47 12 12 12 13 13 26 11 11 11 17 17 20 11 11 11 15 15 28 5 5 5 6 6 16 13 13 13 18 18 31 14 14 14 19 19 33 1 1 5 8 8 8 15 15 37 7 7 16 2 2 3 4 4 6 9 9 19 10 10 10 21 21 43 7 7 9 2 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 46 17 35 35 21 36 36 24 39 39 41 42 42 24 47 48 48 13 26 27 26 27 27 17 20 25 20 25 25 15 28 29 28 29 29 6 16 30 16 30 30 18 31 32 31 32 32 19 33 34 33 34 34 5 12 12 15 37 38 37 38 38 16 22 22 3 12 12 6 23 23 19 40 40 21 43 44 43 44 44 9 45 45 109.671 121.9016 117.0214 120.8882 123.4507 122.1052 114.2655 107.353 128.4089 123.9655 111.6133 111.4521 108.7702 104.5635 115.4701 115.7725 112.2728 113.7857 108.8085 107.8834 110.1865 108.9165 107.0192 110.3901 112.4196 109.5156 109.3486 108.5007 106.525 113.047 107.973 109.4456 108.59 110.9421 106.5903 109.2294 112.3267 106.4588 111.8025 108.4127 108.3948 112.4011 109.3656 110.5784 108.5611 108.7372 107.0328 115.4785 106.4167 106.704 110.0714 110.8167 106.9151 122.3998 123.0454 114.4456 111.2471 107.494 111.4384 109.5073 109.7956 107.2349 123.5201 104.8737 131.6048 122.4912 110.2842 127.2055 125.052 121.7929 113.1549 111.086 120.3496 128.531 113.5356 111.8531 111.8996 106.749 106.42 105.8849 112.1219 123.0534 124.8223 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 17 17 17 35 35 35 14 14 35 35 21 21 21 36 36 36 14 14 36 36 24 24 39 39 19 19 39 39 41 41 41 42 42 42 24 24 22 22 47 47 47 48 48 48 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 20 20 25 25 11 11 17 17 25 25 11 11 11 28 28 28 29 29 29 5 5 5 6 6 6 30 30 30 13 13 13 31 31 31 32 32 32 14 14 33 33 34 34 7 7 16 16 4 4 4 6 6 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 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 19 19 19 19 21 21 21 21 21 20 20 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 21 21 21 21 19 19 19 19 24 24 24 24 18 18 18 18 18 18 22 22 24 24 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 3 12 6 16 30 6 16 30 1 12 1 12 5 16 30 5 16 30 4 23 4 23 16 22 16 22 9 45 9 45 15 37 38 15 37 38 19 40 7 45 21 43 44 21 43 44 17 20 25 17 20 25 17 20 25 15 28 29 15 28 29 15 28 29 1 5 1 5 1 5 2 3 2 3 2 3 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 8 37 38 8 37 38 8 37 38 7 22 7 22 7 22 9 40 9 40 10 43 44 10 43 -5.5207 175.9648 157.0583 -78.2973 40.1948 -17.9884 106.6559 -134.8519 4.0578 -179.6346 178.9155 -4.7768 -95.9135 139.1364 19.7051 89.2258 -35.7243 -155.1556 3.102 -176.7245 178.3276 -1.4988 179.727 0.1193 5.6099 -173.9978 0.1651 -179.2942 174.608 -4.8513 159.2285 39.3471 -77.8797 -78.9312 161.1873 43.9606 0.4513 -177.6207 -0.3737 179.0743 112.8165 -126.297 -7.6738 -113.0623 7.8242 126.4474 -50.9548 71.4377 -170.3546 -174.2189 -51.8265 66.3813 70.0085 -167.5991 -49.3914 161.7192 41.5713 -74.0779 -75.7713 164.0809 48.4317 41.3353 -78.8125 165.5383 100.406 -75.8747 -23.7715 159.9477 -139.5813 44.1379 165.9338 -12.493 -71.0871 110.4861 45.9766 -132.4502 -169.0273 -48.3753 69.245 -49.233 71.419 -170.9607 67.5923 -171.7557 -54.1355 -66.0001 171.5395 57.6421 57.2127 -65.2476 -179.145 176.6546 54.1942 -59.7032 56.5992 175.2791 -67.2313 -64.515 54.1649 171.6545 179.3694 -61.9506 55.5389 112.6864 -67.8206 -126.8215 52.6715 -8.7665 170.7265 -0.357 177.516 -179.9197 -2.0466 -177.3605 58.9242 -53.8234 2.4724 -121.243 -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 = 0.0001|-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 = 0.0001|-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 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 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396907 0.000000 3.296292 2.240799 0.000000 4.188548 6.147016 7.171019 0.000000 2.280490 4.341239 4.611266 3.620272 0.000000 4.068882 6.318767 6.925037 2.289674 2.420000 0.000000 4.756302 6.997859 6.335173 6.271035 3.363405 4.258736 0.000000 5.732064 7.593635 6.056556 8.634948 5.419446 6.986974 3.078701 0.000000 6.528223 8.504187 8.222365 6.845757 4.597538 4.563511 2.270339 4.922149 0.000000 6.389218 7.596229 8.770811 3.518919 4.580060 2.850644 6.352473 9.280379 5.775512 0.000000 3.470084 3.596620 2.975711 6.521002 3.054369 5.395625 3.999653 4.469672 5.547743 7.041098 0.000000 2.433762 2.347079 2.481476 5.434715 2.464554 4.794424 4.690741 5.567556 6.209440 6.419293 1.539501 0.000000 3.505258 4.451002 3.080653 7.030748 3.552512 5.842163 3.600989 3.198120 5.564941 7.918993 1.533261 2.556550 0.000000 2.808370 5.525906 5.764558 2.820471 1.494023 1.477065 3.506066 5.846190 4.543306 4.241317 4.445830 3.873177 4.639141 0.000000 5.006886 5.771106 4.273778 8.342492 4.772702 6.896172 3.766507 2.481784 5.540199 8.857125 2.537981 3.916023 1.532479 5.782757 0.000000 3.614161 6.595697 6.360440 4.123865 2.497281 2.479327 2.538755 4.887724 3.742692 5.199459 4.813524 4.677696 4.589055 1.550226 5.447419 0.000000 1.215360 3.191157 3.296245 4.215971 1.394943 3.633457 4.125563 5.416950 5.729371 5.730420 2.546863 1.535865 2.971764 2.512554 4.430490 3.408814 0.000000 5.604288 6.874946 5.117209 9.016583 5.616415 7.561033 4.021976 1.496036 5.932805 9.784347 3.899291 5.091436 2.535977 6.341242 1.539167 5.688638 5.288634 0.000000 4.534300 7.086326 6.763646 5.151397 2.922797 3.069325 1.403761 4.323301 2.291718 5.288788 4.625076 4.900182 4.452403 2.539052 4.956866 1.480163 3.990609 5.261455 0.000000 2.765518 1.376370 1.204469 6.241738 3.759456 6.019426 5.947902 6.257742 7.643664 7.669163 2.508874 1.516602 3.122372 5.005545 4.463804 5.815135 2.497035 5.508719 6.214338 0.000000 4.549103 6.495409 7.453367 1.216711 3.333427 1.400103 5.644634 8.285067 5.890996 2.472365 6.300682 5.423034 6.874581 2.505113 8.051968 3.705764 4.284479 8.771311 4.459635 6.474779 0.000000 5.737841 8.038195 7.913139 5.600126 3.820992 3.339648 2.242642 5.251000 1.393103 4.874400 5.511616 5.845130 5.547994 3.411927 5.876308 2.619594 5.066369 6.259408 1.403129 7.265346 4.666804 0.000000 6.018559 7.619437 8.760927 2.408332 4.581849 2.487492 6.590723 9.436183 6.334242 1.486442 7.400958 6.595888 8.111239 3.873272 9.191815 4.893862 5.630137 9.981069 5.370540 7.711900 1.532216 5.192146 0.000000 6.015350 7.919155 7.339132 7.172113 4.356926 4.985245 1.405763 3.627551 1.354284 6.574745 4.687904 5.573835 4.480382 4.564557 4.277750 3.681629 5.236795 4.601740 2.256053 6.910415 6.370619 2.199196 7.062627 0.000000 3.160255 2.347184 3.276435 5.284870 2.697751 4.726050 5.209322 6.444548 6.377884 5.856624 2.186104 1.127232 3.516007 4.127783 4.719859 5.143930 2.170470 6.016914 5.285387 2.143415 5.196936 6.020139 6.184859 5.920343 0.000000 4.362368 3.636520 2.992256 7.437341 4.080354 6.388559 4.925918 5.041878 6.335135 7.794167 1.110293 2.171923 2.175925 5.513902 2.742941 5.916633 3.496180 4.216506 5.651383 2.676148 7.228736 6.446802 8.257092 5.440101 2.549389 0.000000 3.977865 4.370863 4.059108 6.374963 2.857352 4.948366 3.423627 4.462306 4.638112 6.387699 1.108088 2.175861 2.179532 4.208086 2.802734 4.504839 2.881920 4.174878 4.041367 3.454927 5.953402 4.715230 6.907248 3.881120 2.438240 1.766687 0.000000 3.035488 4.853832 3.649231 6.373550 3.006457 5.115119 2.846445 2.851976 4.986395 7.434090 2.183918 2.827469 1.108651 3.825134 2.174694 3.584158 2.631148 2.696766 3.571014 3.578336 6.209921 4.793431 7.497891 3.965120 3.803005 3.100338 2.534922 0.000000 3.422036 4.120887 2.317088 7.357683 4.129565 6.466222 4.557388 3.750552 6.615884 8.629284 2.174907 2.757753 1.114316 5.168533 2.180267 5.210382 3.210006 2.837160 5.314332 2.745701 7.376871 6.503322 8.700322 5.533290 3.821566 2.559774 3.097626 1.766255 0.000000 2.403855 5.368077 5.649663 2.408813 2.141633 2.141915 4.407161 6.382862 5.625498 4.800518 4.935915 4.108758 5.034067 1.136886 6.318768 2.213670 2.601313 6.786982 3.502239 4.954470 2.610581 4.459997 4.127214 5.579821 4.440631 5.982497 4.923836 4.215918 5.338311 0.000000 5.441306 6.247179 5.055762 8.318403 4.719062 6.649482 3.284870 2.591888 4.725346 8.404065 2.715576 4.192412 2.182166 5.710107 1.107476 5.318070 4.681486 2.182873 4.552746 5.027444 7.871621 5.254446 8.878479 3.476159 4.808709 2.948857 2.524249 2.611344 3.099890 6.419888 0.000000 5.632436 5.781325 4.211421 9.107848 5.536804 7.761435 4.819860 3.402812 6.457389 9.570420 2.843104 4.234165 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4.036800 2.155125 4.643682 1.104468 2.965210 4.688614 2.163673 5.222729 4.542823 3.516045 5.791451 4.019604 4.990947 5.614870 4.457891 2.984654 4.709510 2.461481 4.480788 5.729537 1.776403 0.000000 3.234159 4.392491 5.066869 3.823605 1.021740 2.499943 3.953756 5.471920 4.765155 4.518990 3.096227 2.601456 3.964353 2.155089 4.763783 3.185460 2.093011 5.808433 3.415181 4.029866 3.354247 4.001267 4.391282 4.700617 2.412488 3.972504 2.597932 3.637053 4.826520 2.907729 4.297770 5.478085 4.101389 3.550561 0.000000 4.969422 6.894374 7.718405 3.213677 2.987143 1.033258 3.998310 6.456562 3.745478 2.094483 5.720494 5.359916 6.172150 2.185052 6.609493 2.733183 4.335587 7.242565 2.753057 6.697847 2.036050 2.525884 2.461442 4.413688 5.236024 6.677820 5.054384 5.541806 7.128241 3.010771 5.901072 7.495638 2.970104 3.773703 2.859996 0.000000 6.222715 8.036504 6.450449 9.713520 6.300800 7.816439 3.933416 2.116949 5.544643 9.608322 4.736157 6.021563 3.513204 6.848896 2.178946 5.963935 6.058534 1.105566 5.279975 6.714126 9.147496 6.077904 10.106356 4.196585 6.835630 5.116744 4.713764 3.718531 3.898851 7.523770 2.458568 2.511926 6.786447 5.420591 6.483218 7.704064 0.000000 5.486966 7.082047 5.256186 9.607640 6.179660 8.029069 4.719566 2.171688 6.712019 10.172255 4.343736 5.442748 2.875427 6.842045 2.186945 6.114610 5.562029 1.111310 5.858589 5.755293 9.265159 6.933368 10.425363 5.400907 6.411022 4.653730 4.737727 3.117542 2.762690 7.297369 3.088824 2.477191 6.949408 5.323168 6.536149 8.145484 1.784754 0.000000 4.352456 6.928111 6.199648 6.934343 3.948009 4.932104 1.066013 1.790390 3.281642 6.782231 4.135325 4.841639 3.296771 4.029844 2.939777 2.931926 4.174494 2.743900 2.228712 5.912465 6.289199 3.271459 7.238008 2.171601 5.551558 5.063142 3.829304 2.685714 4.167839 4.778831 2.538883 3.995922 3.726840 2.621939 4.285547 4.816338 3.111416 3.712954 0.000000 6.149765 8.502134 8.881121 5.193837 4.417742 3.005387 3.296371 6.081802 2.168027 3.095631 6.573922 6.646054 6.668586 3.591495 6.654957 3.100923 5.645360 6.971922 2.253875 8.041489 4.034600 1.089653 4.103173 3.211867 6.720948 7.544016 5.798020 6.026482 7.697859 4.486490 5.809252 7.570422 3.134478 4.114527 4.341586 2.126337 7.166912 7.987436 4.317702 0.000000 5.462119 8.002178 6.751949 8.851036 5.870114 7.049564 3.264528 1.029369 5.204803 9.008979 5.372468 6.201335 4.008784 5.962564 3.395279 4.751498 5.674366 2.111767 4.360763 6.863610 8.358357 5.373501 9.408035 3.973423 7.124005 6.100102 5.418836 3.542218 4.395681 6.461024 3.602648 4.236116 5.310736 4.057874 6.353519 7.029901 2.317842 2.609241 2.315030 6.394485 0.000000 3.914291 6.420796 5.241476 7.776570 4.729685 6.253772 3.307376 1.030132 5.555154 8.535665 4.240144 4.823367 2.848191 4.979801 2.900626 4.041626 4.265821 2.110420 4.105589 5.332613 7.468668 5.380553 8.692632 4.424219 5.827156 5.034685 4.525937 2.165796 3.121767 5.321201 3.351407 3.860070 4.730238 3.125768 5.348182 6.457857 2.973161 2.405910 2.283178 6.342184 1.674270 0.000000 6.803946 7.629270 9.172100 2.743276 4.942005 3.151980 7.168897 9.463367 6.715288 2.150014 7.644705 6.851325 8.531125 4.472095 9.226742 5.635524 6.104761 10.111737 5.968646 7.959016 2.146571 5.648309 1.106500 7.512406 6.272833 8.389425 7.057975 8.039088 9.367185 4.700996 8.571757 9.967253 5.691590 6.548038 4.592775 3.232105 10.655289 10.934938 7.923832 4.975185 10.133082 9.340995 0.000000 6.997759 8.381644 9.860486 2.706719 5.407855 3.177500 7.171331 9.491381 6.710207 2.150271 8.418001 7.621078 9.045260 4.465166 9.718379 5.343921 6.566275 10.369958 5.821236 8.689657 2.141881 5.488496 1.106091 7.576702 7.256902 9.299184 7.884034 8.367813 9.874008 4.525728 9.087535 10.587191 5.054743 6.298248 5.342195 3.262311 10.909013 11.194278 7.944711 4.661035 10.029551 9.323576 1.765715 0.000000 6.662450 8.871683 8.138660 8.305303 5.578355 6.007320 2.181058 3.741119 2.166092 6.947406 5.544224 6.546257 5.053193 5.659111 4.080676 4.685850 6.161406 4.032483 3.291079 7.822360 7.358785 3.236905 7.851745 1.087944 6.978636 6.241356 4.828961 4.862434 6.018777 6.639439 3.187082 4.745208 5.327799 4.858751 5.481586 5.454654 3.660176 5.124684 2.578132 4.227733 3.867106 4.604595 8.491405 8.628522 0.000000 3.809433 0.995254 2.406750 6.606175 5.007806 7.000707 8.030601 7.578051 9.703114 9.341919 4.514159 3.272303 5.120705 6.044235 6.628550 6.972238 3.846558 7.529793 7.869290 1.968539 7.204934 8.962548 8.572575 9.157706 3.465495 4.581959 5.371390 5.147721 4.769611 5.687603 7.097140 6.913978 7.704543 6.486585 5.371485 7.825411 8.569213 7.450713 7.649632 9.418087 8.515447 6.893077 8.502962 9.208094 9.683511 0.000000 7.524307 9.275580 10.324874 4.338202 5.605233 3.328158 6.165386 8.849176 5.057196 1.021763 8.310209 7.929674 8.817529 4.689598 9.124398 5.070861 6.946825 9.694658 4.930049 9.246074 3.210027 4.085557 2.126861 6.176841 7.643032 9.203613 7.550553 8.199623 9.796653 5.218687 8.304956 9.976801 4.847034 6.167838 5.366643 2.679964 10.015205 10.657559 7.122725 3.068183 9.275032 8.930128 2.906564 2.334903 7.160807 10.195220 0.000000 7.350269 8.628865 9.694618 4.362296 5.173863 3.303833 6.158408 8.816482 5.058530 1.021777 7.555487 7.221685 8.307575 4.694536 8.616262 5.363141 6.528431 9.424953 5.092827 8.589663 3.214417 4.285258 2.130246 6.095980 6.753315 8.318779 6.716462 7.874406 9.303384 5.365017 7.756097 9.339263 5.481536 6.410485 4.650754 2.642291 9.744847 10.391882 7.096317 3.506088 9.378551 8.944260 2.339353 2.910092 6.996434 9.588557 1.696886 0.000000 0.2532954 0.1777693 0.1161044 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= 274 274 275 276 277 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 94104 LenC2= 16001 LenP2D= 49248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.74D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 279 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.27705619228 -1175.10645889805 0.170597294231 -1175.63377722239 -0.527318324346 -1175.59179782963 0.041979392759 -1175.76362165531 -0.171823825676 -1175.83068904664 -0.067067391328 -1175.83133697568 -0.000647929042 -1175.83168282554 -0.000345849861 -1175.83170947454 -0.000026648998 -1175.83144673133 0.000262743210 -1175.83144718586 -0.000000454531 -1175.83144622796 0.000000957898 -1175.83145077136 -0.000004543394 -1175.83145088033 -0.000000108977 -1175.83145088668 -0.000000006349 -1175.83145088704 -0.000000000355 -1175.83145088710 -0.000000000063 -1175.83145088708 0.000000000022 -1175.83145089 18 1.171078175201e+03 -7.154994654929e+03 2.604467498906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 7.84506377e-01 6.97094854e-01 1.16589937e+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 45 46 47 48 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 0.005701695 -0.023687389 -0.068300490 -0.019359548 -0.021637379 0.007935611 0.061422218 0.010666273 -0.033671353 0.003956595 -0.054197402 -0.047723975 -0.001115662 -0.004305351 -0.011766102 0.003833784 -0.005033905 -0.001188693 -0.018570998 0.009336515 0.013021646 0.002623544 -0.010050297 -0.003141263 0.008369408 0.006993792 0.008907826 -0.007429327 0.003584947 -0.007059501 0.001761563 0.002921053 0.003638039 -0.005749008 -0.002610818 0.016235953 0.004113376 -0.002497154 -0.003873187 -0.006945960 -0.007365961 -0.000813370 0.006025716 -0.002560075 -0.001654458 -0.001398422 -0.002170690 -0.022938714 -0.013144288 0.024745792 0.058576445 0.002846350 -0.000169789 0.002014990 0.003470266 0.005447586 0.004292439 -0.047326643 -0.007020202 0.027061860 -0.000695778 0.048946281 0.032603329 0.015150786 -0.003572035 -0.001489978 -0.001639787 0.002844302 0.001688434 -0.011753243 -0.009542680 -0.011609244 0.007116947 0.002883920 -0.010615421 -0.000489116 0.000161275 -0.001438723 -0.000222840 0.001304888 -0.000613494 -0.000156292 0.000142495 0.001413099 -0.001838654 0.003846981 0.004586963 0.001231083 0.010288677 0.018483940 -0.000414224 0.002512420 0.000012378 0.000066161 -0.001795214 -0.000062646 0.001919484 -0.004501271 0.003823191 -0.001478146 -0.000827112 0.004565350 0.000453292 0.000188193 0.004368974 -0.003782114 -0.001569218 0.001800540 0.000382919 0.001954471 -0.000471740 -0.002822879 0.002374826 0.003754638 0.012110483 0.004486253 -0.003603882 -0.009629656 0.001721980 -0.000603688 -0.002308424 0.007770526 0.010547352 -0.002466148 0.002539136 -0.012764567 0.004024661 0.001372142 -0.001179604 0.004348538 -0.001947077 0.003716488 0.005004416 0.002624981 0.003232523 0.002192649 0.003901218 -0.001050238 -0.006192909 0.009339319 0.006626074 0.008804138 -0.007839224 0.004726247 0.068300490 0.014902058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.86436945618 -1175.86442494956 -0.000055493386 -1175.86442396685 0.000000982708 -1175.86442532566 -0.000001358811 -1175.86442536268 -0.000000037015 -1175.86442538984 -0.000000027157 -1175.86442539136 -0.000000001527 -1175.86442539141 -0.000000000049 -1175.86442539137 0.000000000039 -1175.86442539 9 1.170397767740e+03 -7.149298722946e+03 2.602135909544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811177 -18.770354 -18.738950 -18.728498 -14.032854 -14.023197 -14.019065 -14.015663 -14.004191 -13.971063 -10.042290 -10.010514 -9.994000 -9.981895 -9.943833 -9.942513 -9.939641 -9.933440 -9.929532 -9.913937 -9.913705 -9.902931 -9.899573 -9.894325 -1.019577 -0.954483 -0.942027 -0.939504 -0.912656 -0.871703 -0.832483 -0.832103 -0.812968 -0.776325 -0.751518 -0.714871 -0.703673 -0.663180 -0.646739 -0.636455 -0.599319 -0.585635 -0.554083 -0.543207 -0.532805 -0.525798 -0.524105 -0.511172 -0.493569 -0.477695 -0.475038 -0.470936 -0.456268 -0.446935 -0.440094 -0.435319 -0.419380 -0.417053 -0.406298 -0.402488 -0.395707 -0.388125 -0.384270 -0.379216 -0.376469 -0.375673 -0.361882 -0.356968 -0.352955 -0.348460 -0.346987 -0.340412 -0.336544 -0.330960 -0.324689 -0.319291 -0.312620 -0.301930 -0.296261 -0.293302 -0.276515 -0.236439 -0.233443 -0.230601 -0.229579 -0.227936 -0.224450 -0.207495 -0.197813 -0.189339 -0.188464 -0.057255 -0.032059 -0.019307 -0.001855 0.021773 0.030426 0.038512 0.038572 0.049342 0.071274 0.087322 0.094624 0.095408 0.098598 0.103853 0.107279 0.109770 0.110369 0.118153 0.121178 0.128309 0.131822 0.138312 0.140835 0.142881 0.149177 0.154024 0.159159 0.164017 0.165456 0.170021 0.172264 0.181132 0.182260 0.184639 0.191550 0.198227 0.201739 0.203377 0.210651 0.214540 0.221219 0.225254 0.235066 0.242526 0.245987 0.250121 0.257972 0.264272 0.268312 0.275207 0.278344 0.287231 0.298281 0.300304 0.305528 0.312003 0.314056 0.325657 0.327694 0.332146 0.335734 0.343572 0.349140 0.355469 0.360337 0.366136 0.375256 0.380666 0.391054 0.394829 0.401274 0.405229 0.412774 0.418768 0.429420 0.433638 0.443969 0.451322 0.452804 0.461925 0.470576 0.475356 0.481185 0.489082 0.489683 0.497149 0.507365 0.513267 0.520868 0.527866 0.541101 0.546717 0.557040 0.564916 0.570384 0.577355 0.595893 0.606117 0.608548 0.617289 0.624250 0.647116 0.658640 0.668764 0.674457 0.689881 0.697292 0.704395 0.709782 0.720441 0.732868 0.749022 0.765402 0.786417 0.795711 0.806164 0.819691 0.824004 0.832290 0.840613 0.846195 0.862035 0.862456 0.880117 0.895694 0.897036 0.908043 0.911314 0.917695 0.926307 0.938303 0.948245 0.959531 0.964058 0.979561 1.004803 1.013234 1.025941 1.029907 1.033761 1.059713 1.064307 1.078758 1.085397 1.093917 1.104431 1.125655 1.134191 1.145455 1.156896 1.167809 1.182150 1.190353 1.201921 1.214940 1.261730 1.277811 1.294776 1.346383 1.362948 1.366109 1.411777 1.448689 1.464266 1.486104 1.508490 1.563058 1.598856 1.609384 1.679193 1.715786 1.793252 22.378207 22.404381 22.441918 22.484737 22.494323 22.525580 22.561464 22.584566 22.587475 22.631726 22.655576 22.667903 22.680785 22.685985 31.442406 31.445547 31.504474 31.512156 31.521543 31.556534 41.463527 41.532693 41.556407 41.593262 29.115744 29.116957 29.117037 29.117833 22.044339 22.043876 22.044392 22.049621 22.050018 22.048045 15.957165 15.956985 15.957839 15.960595 15.958131 15.959956 15.955237 15.955635 15.956762 15.956156 15.957709 15.957522 15.954556 15.957054 2.509690 2.405892 2.451305 2.856727 1.788870 2.115039 1.947982 1.807281 2.015811 2.091166 1.474379 1.568585 1.530273 1.698636 1.530480 1.620616 1.677312 1.572143 1.716251 1.496446 1.447685 1.504947 1.503427 1.706808 1.431380 1.179656 1.216206 1.370176 1.293124 1.457886 1.286126 1.569185 1.668574 1.477496 1.642388 1.445832 1.256185 1.310605 1.456324 1.284847 1.798401 1.354826 1.580464 1.357271 1.485172 1.552366 1.718621 1.705761 1.988883 1.693478 1.549516 1.600588 1.532675 1.339233 1.397962 1.222570 2.365187 2.380628 1.700855 1.680454 1.865182 2.020019 2.023165 2.303138 1.922593 2.000519 1.526451 2.312466 2.129118 2.108561 1.782690 1.646014 1.236405 1.299246 1.494068 1.320711 1.156845 1.168857 1.160953 1.180699 1.175891 1.293320 1.331163 1.601613 1.696900 1.479618 1.415593 1.509663 1.517283 1.503642 1.464333 1.607753 1.652944 1.513133 1.529385 1.496442 1.444547 1.453255 1.358169 1.655193 1.412463 1.472370 1.471729 1.497877 1.441826 1.451474 1.540796 1.742843 1.540010 1.600248 1.671242 1.573430 1.727837 1.395034 1.851531 1.419316 1.569221 1.602066 1.546682 1.655553 1.832813 1.616811 1.747828 1.834872 1.719272 1.651211 1.810585 1.659023 2.046615 1.721083 2.103333 1.826495 2.088446 1.873785 2.358783 1.823910 1.887951 2.102743 2.165744 1.982151 1.947513 2.507965 2.095721 2.199477 1.882243 2.052687 2.076480 2.565005 2.625096 2.758673 2.461824 2.696304 2.523446 2.428191 2.703216 2.332391 2.351863 2.277891 2.376799 2.372413 2.037489 1.990704 2.453914 2.023838 2.031017 2.171842 2.509362 2.326308 2.291790 2.377185 2.274182 2.291247 2.235868 2.413163 2.372377 2.347609 2.341676 2.407808 2.218201 2.517337 2.622416 2.602631 2.605209 2.828680 2.536554 2.675975 2.504468 2.661257 2.759461 2.792418 2.753487 2.891610 2.809505 2.841387 2.944401 3.038757 2.802377 2.926512 2.864172 2.756149 2.778344 2.901292 2.901520 2.846895 2.951111 2.979164 2.838827 2.886796 3.064945 2.821483 2.598596 2.719209 2.870196 2.838668 2.740848 2.912290 2.922568 2.840672 2.761944 2.789877 2.913042 2.744645 2.827290 2.876766 2.951189 2.926013 3.004974 3.265567 3.228470 3.093804 3.330863 3.154978 3.568817 3.917035 3.572547 4.266799 4.375852 5.115501 5.177162 5.213783 57.406898 57.408153 57.409870 57.401508 57.399478 57.408100 57.400716 57.387278 57.403480 57.399159 57.394724 57.386678 57.379833 57.382080 80.072334 80.072550 80.073504 80.072839 80.069267 80.072413 105.853528 105.841869 105.845567 105.841655 1.170397767740D+03 PT35821.800S 2017-10-19T02:03:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N N N N 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 H H H H H -0.206071 -0.415262 -0.192821 -0.223452 -0.389226 -0.371233 -0.439446 -0.601320 -0.086474 -0.577251 -0.446780 -0.319407 -0.372494 -0.075127 -0.364983 -0.521257 0.216575 -0.441469 0.364604 0.157249 0.226385 -0.468019 -0.529966 -0.264071 0.278045 0.222656 0.210942 0.195098 0.277045 0.302716 0.194895 0.206929 0.240581 0.230050 0.314522 0.352471 0.213219 0.224577 0.385740 0.269630 0.275581 0.289154 0.234494 0.234844 0.252117 0.377223 0.284637 0.274149 0.00000 -14.02320 -14.01906 -14.01566 -14.00419 -13.97106 -10.04229 -10.01051 -9.99400 -9.98189 -9.94383 -9.94251 -9.93964 -9.93344 -9.92953 -9.91394 -9.91370 -9.90293 -9.89957 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0.87349 0.89051 0.11804 0.07339 0.10905 1.17425 0.81422 0.72026 0.63893 0.91762 0.87002 0.88580 0.15950 0.07782 0.12755 1.17439 0.81415 0.73869 0.57791 0.76558 0.90926 0.88691 0.00358 0.05654 0.09943 1.17430 0.81420 0.72365 0.62152 0.91503 0.86526 0.87840 0.17343 0.06766 0.13231 1.17423 0.81415 0.72090 0.68028 0.94518 0.85092 0.89303 0.23433 0.06727 0.15155 1.17454 0.81401 0.78769 0.27022 0.83027 0.78122 0.86568 0.08084 0.14003 0.01974 1.17437 0.81427 0.73063 0.63185 0.83989 0.92201 0.84841 0.12663 0.19140 0.13005 1.17436 0.81418 0.75324 0.31883 0.80762 0.87941 0.88519 -0.12807 0.07861 0.03931 1.17469 0.81386 0.80868 0.24180 0.84793 0.81796 0.74877 0.08768 0.12156 0.16661 1.17459 0.81417 0.79668 0.23760 0.86565 0.81295 0.79301 0.10076 0.08830 0.11692 1.17433 0.81419 0.75156 0.54068 0.94097 0.83490 0.84191 0.21434 0.18440 0.17503 1.17430 0.81426 0.73073 0.65152 0.91416 0.83025 0.89957 0.18667 0.10984 0.18311 1.17436 0.81431 0.77241 0.42573 0.91465 0.84070 0.82857 0.14667 0.18340 0.17629 0.50812 0.22716 0.51172 0.25583 0.51348 0.28845 0.51773 0.27519 0.51045 0.23254 0.50587 0.19434 0.51334 0.27873 0.51294 0.27600 0.50893 0.25445 0.50869 0.24984 0.49250 0.19246 0.47087 0.12975 0.51647 0.26027 0.51434 0.26749 0.44579 0.12124 0.51669 0.23216 0.49884 0.19764 0.49722 0.19728 0.50899 0.24507 0.50870 0.24270 0.51383 0.23886 0.47229 0.14702 0.49809 0.20305 0.49809 0.20223 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 45 46 47 48 O O O O N N N N N N 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 H H H H H -0.263518 -0.404117 -0.224028 -0.263033 -0.374496 -0.414319 -0.461219 -0.671887 -0.094155 -0.637328 -0.409624 -0.328118 -0.385961 -0.026448 -0.365751 -0.531847 0.235755 -0.409502 0.377325 0.170468 0.199370 -0.472312 -0.494427 -0.277105 0.264726 0.232449 0.198070 0.207086 0.257003 0.299795 0.207926 0.211056 0.236616 0.241470 0.315039 0.399376 0.223260 0.218174 0.432970 0.251145 0.303519 0.305508 0.245943 0.248596 0.247313 0.380694 0.298862 0.299681 0.00000 5.77185375e-01 7.74369599e-01 8.95308351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4671 1.9683 2.2756 3.3474 -119.9073 -156.3754 -142.7201 6.0329 -10.6894 -19.9388 19.7603 -16.7078 -3.0525 6.0329 -10.6894 -19.9388 -148.3175 -115.2508 -22.6607 81.6432 127.7778 51.0103 -12.8415 -13.6517 -56.8335 16.3192 -5890.1945 -4335.5941 -888.4901 192.7417 -151.4182 221.1480 -343.6234 86.1977 -369.5787 -1870.2716 -1138.5415 -915.0197 -188.9450 1.0036 90.8625 0 -1175.8644254 7.687E-9 3.113E-5 14.6912649,-12.4218333,-2.2694316,4.4853364,-7.9472801,-14.8240251 C01 [X(C14H24N6O4)] 0.5771854 0.7743696 0.8953084 @ 0.000019523 0.000003052 -0.000049790 0.000023323 0.000017786 -0.000000751 -0.000035509 -0.000001801 -0.000010783 0.000022370 0.000081739 0.000053726 0.000087918 -0.000005183 -0.000049562 -0.000004140 0.000088258 0.000012706 -0.000067551 0.000030923 -0.000009700 0.000057452 0.000028023 0.000024336 -0.000020964 -0.000047786 0.000021345 0.000059497 -0.000045606 -0.000003786 0.000006976 0.000009315 0.000047878 -0.000033243 0.000063208 0.000009303 0.000001791 0.000012741 -0.000054275 -0.000070750 0.000003070 0.000011571 -0.000042644 -0.000016105 -0.000035984 -0.000005886 -0.000044362 0.000011914 -0.000027523 -0.000054323 0.000065497 -0.000006580 -0.000021382 0.000000299 0.000054853 -0.000031380 0.000071162 0.000046650 -0.000052772 -0.000023280 -0.000052249 -0.000112761 -0.000067444 -0.000017876 0.000067100 -0.000026330 -0.000023224 0.000035285 -0.000002145 0.000025863 -0.000016483 0.000028176 -0.000007350 -0.000006349 -0.000015595 -0.000001032 -0.000004603 -0.000001186 0.000000880 -0.000008115 -0.000008671 0.000010838 -0.000008604 -0.000009179 -0.000008424 -0.000001305 0.000021650 0.000019357 0.000000291 -0.000003322 0.000003360 0.000011285 0.000022014 0.000015100 0.000003990 0.000005416 0.000010553 0.000015265 0.000012254 0.000011885 0.000013906 0.000000937 -0.000029785 0.000012140 0.000011974 0.000025413 -0.000028336 -0.000024369 -0.000005787 -0.000016789 0.000009193 0.000007342 0.000009717 0.000013370 0.000017893 0.000019480 -0.000048097 -0.000006046 0.000005270 -0.000001905 -0.000011090 -0.000016313 0.000006356 -0.000009386 0.000010402 0.000013019 0.000010733 0.000004962 0.000009904 -0.000014674 -0.000014968 -0.000019367 -0.000000438 0.000001202 -0.000002252 -0.000008507 -0.000001822 -0.000012089 -0.000011305 0.000013811 -0.000015928 -0.000017606 -0.000005075 0.000011792 316.1875999999998 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000192517 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20179.inp" -scrdir="/scratch/" chk=000192517-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 000192517 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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 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| 0.000254 0.000076 0.090938 0.024929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.9006133239 288 672 288 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 48 48 48 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 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196740 0.000000 3.531770 2.319975 0.000000 4.705401 5.847010 7.485122 0.000000 2.319170 4.084754 4.739716 3.598377 0.000000 4.213871 6.100957 7.097643 2.348964 2.398789 0.000000 4.674460 7.227276 6.779153 6.460015 3.755627 4.286682 0.000000 4.623756 7.036381 5.802641 8.166184 5.008263 6.412908 2.849385 0.000000 6.495543 8.803566 8.638247 6.860391 4.931960 4.515254 2.273314 4.976590 0.000000 6.876963 8.408399 9.510365 3.711172 4.849741 2.682514 5.866473 8.483795 4.955628 0.000000 3.406646 3.771439 2.920501 6.603591 3.148920 5.424104 4.481050 4.347691 6.027782 7.517166 0.000000 2.485893 2.398441 2.488083 5.497352 2.465305 4.815591 5.082035 5.186883 6.604566 7.086200 1.557559 0.000000 3.347176 4.537663 3.164807 7.248392 3.707219 5.901656 3.970096 2.994205 5.899197 8.146989 1.545491 2.599280 0.000000 2.851100 5.194866 5.958609 2.914590 1.489242 1.452948 3.655139 5.279235 4.617393 4.112121 4.514011 3.879506 4.767071 0.000000 4.694498 6.035054 4.560448 8.247733 4.668407 6.568039 3.652109 2.515538 5.410861 8.534121 2.576189 3.950516 1.543050 5.576751 0.000000 3.312498 6.186386 6.462083 4.262414 2.533240 2.495808 2.566721 4.247651 3.799213 4.738928 4.855579 4.625802 4.644801 1.560175 5.150540 0.000000 1.269923 2.998606 3.460415 4.405720 1.375966 3.668892 4.328497 4.743410 5.920335 6.197814 2.554861 1.553949 2.989531 2.505378 4.285220 3.264112 0.000000 5.209722 7.025244 5.444891 8.963927 5.524399 7.221423 3.698203 1.503320 5.619042 9.231710 3.941762 5.114187 2.565648 6.133409 1.544410 5.349414 5.126823 0.000000 4.370514 7.024157 7.027947 5.240499 3.150837 3.040051 1.403968 3.932300 2.317486 4.657401 4.879924 5.075307 4.649445 2.595516 4.713318 1.508991 4.029991 4.910554 0.000000 2.823634 1.396122 1.248934 6.309724 3.733330 6.033295 6.321926 5.875561 8.024982 8.404105 2.562231 1.525381 3.217283 4.991765 4.701359 5.719225 2.512412 5.715603 6.358832 0.000000 4.910310 6.349726 7.729145 1.266480 3.309229 1.380413 5.665745 7.709356 5.764760 2.530562 6.365550 5.509446 6.993553 2.495540 7.793469 3.708247 4.427566 8.507430 4.397923 6.573416 0.000000 5.627690 8.062944 8.187364 5.562645 4.028743 3.245471 2.228747 5.048458 1.402917 3.958682 5.806405 6.058355 5.761303 3.416789 5.638205 2.660732 5.128846 5.904068 1.407684 7.450346 4.491015 0.000000 6.406049 7.693439 9.087695 2.462914 4.592138 2.445863 6.455555 8.809717 6.001096 1.477007 7.486730 6.761753 8.195028 3.837266 8.835316 4.822168 5.818133 9.581533 5.173341 7.915021 1.547972 4.838304 0.000000 5.971848 8.314445 7.830747 7.278367 4.752963 4.968904 1.387901 3.736272 1.352142 5.963884 5.267524 6.048439 4.889676 4.675198 4.229733 3.701304 5.474088 4.304230 2.249387 7.378894 6.319680 2.179553 6.827358 0.000000 3.269473 2.512589 3.206475 5.216266 2.628521 4.712493 5.616150 6.111865 6.824376 6.725247 2.192330 1.107882 3.536914 4.076388 4.724016 5.079289 2.175946 6.008945 5.468204 2.124981 5.227382 6.258497 6.347649 6.443368 0.000000 4.319154 3.954984 2.826702 7.467390 4.147325 6.400129 5.439172 5.095504 6.882724 8.371128 1.106383 2.182029 2.189228 5.563682 2.962664 5.958943 3.504893 4.403382 5.924718 2.736765 7.268363 6.776986 8.335177 6.097044 2.555247 0.000000 3.892994 4.529835 4.000585 6.369354 2.931280 4.928419 3.945010 4.435447 5.177029 6.763858 1.108527 2.171458 2.174440 4.241973 2.678538 4.565894 2.852097 4.099129 4.324632 3.486562 5.937724 5.048926 6.897752 4.530450 2.431757 1.780692 0.000000 2.572056 4.536549 3.527647 6.565589 3.140507 5.213015 3.379792 2.536081 5.472459 7.591465 2.159824 2.686773 1.105425 3.960240 2.165761 3.698742 2.456771 2.711660 3.899062 3.381744 6.329410 5.147349 7.596864 4.520152 3.686869 3.070748 2.611853 0.000000 3.598256 4.384368 2.560930 7.891937 4.483745 6.763791 4.948843 3.457282 6.961834 9.114213 2.178872 2.960151 1.105263 5.543416 2.195851 5.454962 3.501286 2.892166 5.620163 3.023273 7.777774 6.797854 9.057858 5.910208 3.964034 2.448762 3.077043 1.772364 0.000000 2.599307 4.936970 5.936698 2.525588 2.091700 2.085727 4.548746 5.799297 5.644896 4.683617 5.031630 4.129258 5.237668 1.106261 6.232752 2.178819 2.645147 6.714842 3.515413 4.959465 2.592764 4.396984 4.094999 5.666205 4.364180 6.052556 4.964281 4.366909 5.847364 0.000000 4.913873 6.385475 5.232694 7.871360 4.361953 6.004363 2.978115 2.786359 4.450581 7.735684 2.732893 4.094970 2.178036 5.200644 1.108408 4.761580 4.313562 2.168774 4.064787 5.139275 7.271016 4.796732 8.173319 3.329106 4.692515 3.239336 2.367898 2.571804 3.100246 6.010143 0.000000 5.528687 6.383117 4.700113 9.096939 5.499609 7.470912 4.653288 3.461814 6.216286 9.345425 2.914201 4.410907 2.193442 6.535670 1.108194 6.214863 5.052093 2.170913 5.735486 5.009095 8.656221 6.563442 9.658745 5.050221 5.089978 2.877814 3.074016 3.089058 2.510942 7.191026 1.782208 0.000000 4.028191 6.963096 7.374210 4.255824 3.444468 2.750984 3.317512 4.973431 4.219317 4.706491 5.941887 5.615527 5.683195 2.152806 6.168363 1.106594 4.169093 6.214048 2.155864 6.621483 3.738901 2.972088 4.750813 4.317175 6.039495 7.046691 5.667816 4.687729 6.436302 2.421208 5.788572 7.250615 0.000000 2.696066 5.792605 5.812667 4.881716 2.725252 3.411147 2.685631 3.524506 4.443634 5.808206 4.518116 4.323656 4.036800 2.155125 4.643682 1.104468 2.965210 4.688614 2.163673 5.222729 4.542824 3.516045 5.791451 4.019604 4.990946 5.614870 4.457890 2.984654 4.709510 2.461480 4.480788 5.729538 1.776402 0.000000 3.234158 4.392491 5.066869 3.823604 1.021740 2.499942 3.953756 5.471920 4.765156 4.518991 3.096227 2.601455 3.964353 2.155089 4.763782 3.185460 2.093010 5.808433 3.415181 4.029866 3.354247 4.001268 4.391282 4.700617 2.412487 3.972504 2.597932 3.637053 4.826520 2.907729 4.297770 5.478086 4.101389 3.550561 0.000000 4.969422 6.894375 7.718405 3.213677 2.987144 1.033258 3.998310 6.456562 3.745478 2.094482 5.720495 5.359916 6.172150 2.185053 6.609493 2.733183 4.335588 7.242565 2.753058 6.697848 2.036050 2.525884 2.461442 4.413688 5.236024 6.677820 5.054384 5.541807 7.128241 3.010772 5.901072 7.495638 2.970105 3.773704 2.859996 0.000000 6.222716 8.036505 6.450449 9.713520 6.300801 7.816439 3.933416 2.116949 5.544643 9.608322 4.736158 6.021564 3.513204 6.848896 2.178947 5.963935 6.058534 1.105566 5.279975 6.714126 9.147496 6.077904 10.106356 4.196586 6.835630 5.116745 4.713765 3.718532 3.898851 7.523769 2.458569 2.511927 6.786447 5.420591 6.483218 7.704064 0.000000 5.486967 7.082048 5.256186 9.607639 6.179661 8.029069 4.719566 2.171688 6.712019 10.172254 4.343736 5.442748 2.875427 6.842044 2.186945 6.114609 5.562029 1.111310 5.858588 5.755293 9.265159 6.933368 10.425362 5.400907 6.411022 4.653730 4.737727 3.117541 2.762690 7.297368 3.088824 2.477191 6.949407 5.323168 6.536149 8.145484 1.784753 0.000000 4.352457 6.928112 6.199648 6.934343 3.948009 4.932104 1.066013 1.790390 3.281642 6.782231 4.135325 4.841639 3.296771 4.029844 2.939777 2.931926 4.174494 2.743900 2.228711 5.912465 6.289200 3.271459 7.238008 2.171601 5.551558 5.063142 3.829304 2.685715 4.167839 4.778831 2.538884 3.995922 3.726840 2.621940 4.285547 4.816338 3.111417 3.712954 0.000000 6.149765 8.502135 8.881120 5.193837 4.417743 3.005387 3.296371 6.081802 2.168028 3.095631 6.573922 6.646054 6.668585 3.591495 6.654957 3.100922 5.645360 6.971922 2.253875 8.041489 4.034601 1.089653 4.103173 3.211867 6.720948 7.544016 5.798019 6.026483 7.697859 4.486490 5.809252 7.570423 3.134478 4.114527 4.341586 2.126336 7.166912 7.987436 4.317702 0.000000 5.462119 8.002178 6.751948 8.851036 5.870115 7.049563 3.264528 1.029368 5.204803 9.008979 5.372468 6.201335 4.008783 5.962563 3.395278 4.751497 5.674366 2.111767 4.360763 6.863609 8.358357 5.373500 9.408035 3.973423 7.124005 6.100101 5.418836 3.542218 4.395681 6.461024 3.602648 4.236117 5.310736 4.057874 6.353519 7.029901 2.317842 2.609240 2.315030 6.394485 0.000000 3.914292 6.420796 5.241476 7.776571 4.729686 6.253772 3.307377 1.030131 5.555154 8.535665 4.240144 4.823368 2.848191 4.979801 2.900625 4.041626 4.265822 2.110420 4.105589 5.332614 7.468669 5.380553 8.692632 4.424219 5.827157 5.034685 4.525937 2.165797 3.121767 5.321201 3.351407 3.860070 4.730239 3.125768 5.348182 6.457857 2.973160 2.405909 2.283178 6.342184 1.674269 0.000000 6.803946 7.629270 9.172100 2.743277 4.942004 3.151980 7.168897 9.463367 6.715288 2.150015 7.644705 6.851325 8.531125 4.472096 9.226742 5.635524 6.104761 10.111738 5.968646 7.959016 2.146571 5.648310 1.106500 7.512406 6.272833 8.389425 7.057975 8.039089 9.367185 4.700997 8.571757 9.967253 5.691590 6.548038 4.592775 3.232105 10.655290 10.934937 7.923832 4.975185 10.133082 9.340995 0.000000 6.997759 8.381644 9.860485 2.706719 5.407855 3.177500 7.171331 9.491382 6.710208 2.150272 8.418002 7.621078 9.045260 4.465167 9.718379 5.343922 6.566275 10.369959 5.821237 8.689658 2.141881 5.488497 1.106091 7.576703 7.256902 9.299184 7.884034 8.367813 9.874009 4.525728 9.087535 10.587192 5.054744 6.298248 5.342195 3.262311 10.909014 11.194278 7.944711 4.661035 10.029552 9.323578 1.765715 0.000000 6.662451 8.871684 8.138660 8.305303 5.578356 6.007320 2.181058 3.741119 2.166092 6.947406 5.544224 6.546257 5.053193 5.659111 4.080676 4.685850 6.161406 4.032483 3.291079 7.822361 7.358786 3.236905 7.851745 1.087944 6.978636 6.241356 4.828961 4.862434 6.018777 6.639439 3.187083 4.745209 5.327799 4.858751 5.481586 5.454654 3.660177 5.124683 2.578133 4.227733 3.867106 4.604595 8.491405 8.628522 0.000000 3.809432 0.995254 2.406749 6.606174 5.007806 7.000707 8.030601 7.578051 9.703114 9.341919 4.514158 3.272303 5.120704 6.044234 6.628550 6.972238 3.846558 7.529794 7.869290 1.968539 7.204934 8.962548 8.572574 9.157706 3.465495 4.581959 5.371389 5.147720 4.769612 5.687603 7.097139 6.913977 7.704543 6.486584 5.371484 7.825411 8.569213 7.450712 7.649632 9.418087 8.515446 6.893078 8.502962 9.208094 9.683511 0.000000 7.524306 9.275580 10.324874 4.338202 5.605232 3.328158 6.165386 8.849176 5.057196 1.021762 8.310209 7.929674 8.817529 4.689598 9.124397 5.070861 6.946825 9.694658 4.930049 9.246074 3.210027 4.085558 2.126861 6.176840 7.643031 9.203613 7.550552 8.199623 9.796653 5.218687 8.304955 9.976802 4.847034 6.167837 5.366643 2.679964 10.015205 10.657559 7.122724 3.068183 9.275032 8.930128 2.906563 2.334903 7.160807 10.195220 0.000000 7.350269 8.628864 9.694617 4.362296 5.173862 3.303832 6.158408 8.816481 5.058530 1.021777 7.555487 7.221684 8.307575 4.694536 8.616262 5.363140 6.528431 9.424953 5.092827 8.589663 3.214416 4.285259 2.130246 6.095980 6.753314 8.318779 6.716462 7.874406 9.303383 5.365017 7.756097 9.339263 5.481536 6.410485 4.650754 2.642291 9.744847 10.391881 7.096317 3.506089 9.378551 8.944260 2.339353 2.910092 6.996434 9.588557 1.696887 0.000000 C14H24N6O4 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 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,15,11,18,16,23,22,24,19,12,14,21,17,20,8,10,9,7,6,5,4,1,2,3/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s5s6;s13;s14;s1s5s12;s8s15;s7s16;s2s3s12;s4s6;s9s19;s10s21;s7s9;s12;s11;s11;s13;s13;s14;s15;s15;s16;s16;s5;s6;s18;s18;s7;s22;s8;s8;s23;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2532953 0.1777693 0.1161044 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= 94104 LenC2= 16001 LenP2D= 49248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.74D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 276 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.31781407653 -1175.46259349242 -0.144779415897 -1175.56048257358 -0.097889081157 -1174.76982644016 0.790656133421 -1175.80933665701 -1.039510216849 -1175.85834687020 -0.049010213186 -1175.86399241038 -0.005645540186 -1175.86440304538 -0.000410635002 -1175.86444678544 -0.000043740054 -1175.86445695691 -0.000010171469 -1175.86448737323 -0.000030416323 -1175.86449083029 -0.000003457056 -1175.86448912994 0.000001700349 -1175.86449112487 -0.000001994929 -1175.86449119846 -0.000000073591 -1175.86449119924 -0.000000000780 -1175.86449119938 -0.000000000146 -1175.86449119939 -0.000000000003 -1175.86449119945 -0.000000000065 -1175.86449120 19 1.170397407598e+03 -7.149298315665e+03 2.602135803543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.76D+02 5.46D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.51D+02 4.07D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 3.57D-01 4.72D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.41D-04 1.25D-03. 91 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 3.23D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 3.65D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.38D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.057 -8.712 213.217 -7.014 -16.882 154.939 381.047 -15.132 344.338 -30.668 -57.758 293.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9961.700S 2017-10-19T02:45:23.000+02:00 -18.81117 -18.77034 -18.73895 -18.72850 -14.03290 -14.02321 -14.01905 -14.01567 -14.00420 -13.97108 -10.04228 -10.01054 -9.99399 -9.98189 -9.94383 -9.94251 -9.93964 -9.93344 -9.92954 -9.91393 -9.91370 -9.90293 -9.89958 -9.89432 -1.01957 -0.95449 -0.94202 -0.93950 -0.91266 -0.87171 -0.83249 -0.83210 -0.81297 -0.77633 -0.75152 -0.71487 -0.70367 -0.66318 -0.64674 -0.63646 -0.59932 -0.58563 -0.55408 -0.54321 -0.53280 -0.52580 -0.52411 -0.51117 -0.49357 -0.47770 -0.47504 -0.47094 -0.45628 -0.44693 -0.44010 -0.43532 -0.41938 -0.41705 -0.40630 -0.40249 -0.39571 -0.38812 -0.38427 -0.37921 -0.37647 -0.37567 -0.36188 -0.35697 -0.35296 -0.34846 -0.34699 -0.34041 -0.33654 -0.33096 -0.32468 -0.31929 -0.31262 -0.30193 -0.29626 -0.29330 -0.27651 -0.23643 -0.23345 -0.23061 -0.22958 -0.22795 -0.22446 -0.20749 -0.19782 -0.18934 -0.18846 -0.05725 -0.03207 -0.01929 -0.00186 0.02174 0.03043 0.03852 0.03857 0.04934 0.07128 0.08731 0.09459 0.09540 0.09860 0.10386 0.10726 0.10977 0.11036 0.11815 0.12115 0.12830 0.13183 0.13831 0.14084 0.14287 0.14917 0.15402 0.15915 0.16399 0.16545 0.17002 0.17226 0.18113 0.18227 0.18464 0.19155 0.19823 0.20172 0.20338 0.21067 0.21454 0.22123 0.22526 0.23507 0.24251 0.24595 0.25009 0.25798 0.26432 0.26831 0.27525 0.27831 0.28726 0.29827 0.30028 0.30553 0.31199 0.31400 0.32567 0.32764 0.33214 0.33574 0.34355 0.34913 0.35547 0.36032 0.36610 0.37521 0.38066 0.39101 0.39482 0.40125 0.40521 0.41276 0.41876 0.42940 0.43364 0.44392 0.45129 0.45284 0.46192 0.47055 0.47535 0.48119 0.48908 0.48967 0.49716 0.50734 0.51326 0.52083 0.52786 0.54111 0.54670 0.55705 0.56490 0.57039 0.57736 0.59582 0.60613 0.60855 0.61727 0.62425 0.64711 0.65861 0.66877 0.67444 0.68990 0.69729 0.70440 0.70976 0.72045 0.73288 0.74902 0.76539 0.78646 0.79571 0.80615 0.81972 0.82398 0.83228 0.84064 0.84617 0.86204 0.86244 0.88012 0.89570 0.89704 0.90805 0.91131 0.91769 0.92631 0.93831 0.94826 0.95954 0.96406 0.97955 1.00480 1.01324 1.02595 1.02989 1.03372 1.05970 1.06430 1.07878 1.08540 1.09391 1.10441 1.12564 1.13418 1.14545 1.15688 1.16780 1.18216 1.19034 1.20190 1.21494 1.26170 1.27781 1.29477 1.34638 1.36292 1.36607 1.41178 1.44867 1.46426 1.48608 1.50848 1.56307 1.59885 1.60937 1.67919 1.71584 1.79325 22.37821 22.40439 22.44192 22.48473 22.49432 22.52557 22.56147 22.58457 22.58748 22.63172 22.65558 22.66790 22.68079 22.68598 31.44240 31.44554 31.50448 31.51211 31.52153 31.55652 41.46354 41.53271 41.55641 41.59326 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 45 46 47 48 O O O O N N N N N N 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 H H H H H -0.263493 -0.404118 -0.224092 -0.263063 -0.374394 -0.414423 -0.461060 -0.671968 -0.094086 -0.637339 -0.409803 -0.328079 -0.385702 -0.026227 -0.366051 -0.531833 0.235477 -0.409310 0.377034 0.170587 0.199561 -0.472463 -0.494339 -0.277109 0.264713 0.232467 0.198132 0.207135 0.256912 0.299771 0.207992 0.211073 0.236639 0.241449 0.315069 0.399358 0.223233 0.218140 0.433030 0.251137 0.303524 0.305518 0.245903 0.248542 0.247310 0.380688 0.298871 0.299684 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 O O O O N N N N N N C C C C C C C C C C C C C C -0.263493 -0.023430 -0.224092 -0.263063 -0.059324 -0.015064 -0.028031 -0.062926 -0.094086 -0.038784 0.020796 -0.063366 0.078345 0.273544 0.053014 -0.053745 0.235477 0.032063 0.377034 0.170587 0.199561 -0.221326 0.000106 -0.029799 0.00000 -3.58088157e-01 9.88763425e-01 -7.92942559e-01 2.37057417e+02 -8.71156243e+00 2.13217419e+02 -7.01358659e+00 -1.68824445e+01 1.54938566e+02 -23.7681 -4.0660 0.0006 0.0011 0.0012 2.9589 8.4793 19.7890 33.1558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.7427 18.5599 33.0926 41.4608 48.0817 52.0053 61.0546 63.5509 71.9173 87.9499 102.8140 115.9963 125.6441 149.0147 152.3436 181.1824 186.3510 192.6951 209.5727 228.9461 233.7517 258.7108 267.5259 292.1184 304.1121 337.3230 348.8529 388.3198 418.4558 444.1113 482.2296 490.4905 506.1667 509.8250 530.5022 565.0053 571.5629 605.3518 613.0573 629.2377 634.5693 657.3111 679.1996 720.2719 731.8175 735.8486 771.2021 780.7882 810.7402 819.5697 824.5237 852.5420 855.0160 871.2553 890.4574 892.2763 901.0446 908.4046 937.0804 949.0755 963.1363 984.0733 997.6395 1026.3103 1048.1773 1060.5286 1082.7964 1089.5761 1107.0505 1111.5665 1114.3633 1122.3696 1136.7438 1146.7838 1156.3059 1166.3316 1178.7891 1186.3975 1199.2080 1215.5250 1228.9369 1239.3558 1250.5170 1259.5805 1272.6694 1273.9790 1287.7943 1306.7580 1308.3460 1319.6595 1324.9663 1328.2397 1344.4300 1361.6169 1362.6770 1372.3212 1373.7303 1385.7715 1415.7494 1438.2196 1450.0655 1460.5465 1462.5218 1465.1034 1469.7577 1477.8418 1479.9253 1484.7294 1591.3612 1604.1955 1633.4945 1644.0951 1648.5835 1666.1799 2799.9653 2950.1639 2976.0950 2982.0404 2998.4445 3002.4531 3004.1156 3008.9082 3028.3738 3029.8064 3039.9348 3045.7013 3057.7905 3066.7561 3072.7934 3198.6431 3227.7876 3370.9984 3409.2270 3501.5713 3518.5745 3522.2236 3548.6760 3622.6548 1.6322 5.9162 6.3871 7.9340 6.2942 4.2345 4.9693 6.6971 3.5877 4.4505 4.8674 4.4794 4.4532 4.2226 3.4921 2.2590 4.4484 4.0331 3.5963 3.7888 1.6298 4.7061 3.9404 3.7323 4.6300 2.6543 3.5060 3.0130 1.3530 3.4311 3.2467 5.4530 1.8433 2.0045 2.2611 3.2593 3.6320 2.5945 2.6788 1.7622 3.5036 3.5919 2.0486 4.8744 1.2472 3.5643 3.0801 1.4360 1.4584 2.8604 1.8595 2.0323 1.1538 2.8509 1.4639 2.2151 2.9150 2.3863 2.8204 3.0478 2.4703 2.6460 3.1477 2.5296 2.2597 2.5080 3.2278 2.1471 2.5851 2.1431 2.6538 2.0498 1.3298 1.4840 1.5503 1.3354 1.3222 1.8734 1.8396 1.5933 1.7057 1.8088 2.1056 1.5458 1.4265 1.4171 1.3078 1.1673 1.2087 1.3263 1.3484 1.5598 1.4592 1.5832 1.5641 1.9590 1.3572 1.4010 2.6815 1.1769 1.7561 1.1693 1.1560 1.1064 2.2108 1.0835 2.0608 1.1114 1.7299 7.2564 6.4166 1.0862 1.1547 8.9353 1.1115 1.0675 1.0600 1.0622 1.0600 1.0627 1.0616 1.0790 1.0983 1.0846 1.0995 1.0986 1.1031 1.0996 1.1036 1.0975 1.0986 1.0765 1.0466 1.0463 1.0942 1.0641 1.0785 1.0991 0.0005 0.0012 0.0041 0.0080 0.0086 0.0067 0.0109 0.0159 0.0109 0.0203 0.0303 0.0355 0.0414 0.0552 0.0478 0.0437 0.0910 0.0882 0.0931 0.1170 0.0525 0.1856 0.1662 0.1876 0.2523 0.1779 0.2514 0.2677 0.1396 0.3987 0.4448 0.7729 0.2783 0.3070 0.3749 0.6130 0.6991 0.5602 0.5932 0.4111 0.8312 0.9144 0.5568 1.4899 0.3935 1.1371 1.0793 0.5158 0.5648 1.1320 0.7448 0.8703 0.4970 1.2750 0.6839 1.0391 1.3944 1.1602 1.4592 1.6175 1.3501 1.5097 1.8458 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