Gaussian 09 GINC-KIMIK2063 CBGUSER 000217747 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10182.inp" -scrdir="/scratch/" chk=000217747.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 000217747 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 26 14 22 15 23 14 15 10 11 28 7 8 9 27 10 14 11 15 12 13 16 17 18 19 20 29 30 31 32 33 34 35 21 36 37 38 39 21 40 41 24 42 43 25 44 45 46 47 48 26 49 1.3889 1.4615 1.397 1.4588 1.2124 1.2109 1.4166 1.4147 1.0173 1.5178 1.5183 1.522 1.1291 1.3602 1.4658 1.3614 1.4621 1.4113 1.4017 1.4886 1.4884 1.4055 1.4918 1.3966 1.0885 1.0944 1.1066 1.1088 1.0946 1.1102 1.1059 1.3956 1.088 1.1056 1.0948 1.1064 1.3978 1.0862 1.088 1.5153 1.1056 1.1043 1.4431 1.1103 1.1156 1.096 1.0958 1.1016 1.2048 1.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 10 10 11 7 7 7 8 8 9 6 6 10 6 6 11 6 6 12 5 5 7 5 5 8 9 9 18 9 9 20 1 1 3 2 2 4 10 10 10 30 30 31 11 11 11 33 33 34 12 12 21 12 12 12 37 37 38 13 13 21 18 18 20 1 1 1 24 24 42 2 2 2 25 25 44 22 22 22 46 46 47 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 11 28 28 8 9 27 9 27 27 10 14 14 11 15 15 12 13 13 7 16 16 8 17 17 18 19 19 20 29 29 3 7 7 4 8 8 30 31 32 31 32 32 33 34 35 34 35 35 21 36 36 37 38 39 38 39 39 21 40 40 20 41 41 24 42 43 42 43 43 25 44 45 44 45 45 46 47 48 47 48 48 117.3901 117.2596 121.8213 118.963 119.0245 112.087 109.8154 107.5239 109.6761 107.5896 110.0952 121.7361 113.1475 125.1154 121.7776 113.1186 125.1031 121.1398 119.3794 119.4808 119.8475 114.846 125.3025 119.7874 114.8603 125.3492 119.1885 121.3103 119.5012 120.9047 119.4654 119.6299 120.0611 111.8208 128.1173 119.6653 111.3247 129.0079 115.3143 110.199 110.7598 108.1451 107.5339 104.2644 115.2383 110.924 110.34 107.2851 108.2002 104.2223 120.7725 119.5479 119.6796 110.9536 113.3091 110.7656 107.1825 107.1909 107.15 119.6508 120.1493 120.1999 120.0027 119.9276 120.0697 109.8622 108.6035 101.0335 112.445 113.3788 110.8388 108.8051 102.4699 109.7392 112.8236 112.0848 110.4571 111.4624 111.8485 110.7821 107.9806 107.3354 107.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 A86 A87 23 25 23 25 25 26 25 26 26 49 26 49 17 47 17 47 -1 -1 -2 -2 179.9006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.171 180.1062 180.4871 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 22 22 14 14 14 23 23 15 15 15 11 11 28 28 10 10 28 28 8 8 9 9 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 6 6 13 13 6 6 12 12 5 5 5 7 7 7 5 5 5 8 8 8 9 9 19 19 9 9 9 18 18 18 9 9 29 29 12 12 36 36 13 13 40 40 1 1 1 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 14 14 22 22 22 15 15 23 23 23 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 3 7 24 42 43 4 8 25 44 45 7 16 7 16 8 17 8 17 10 14 10 14 10 14 11 15 11 15 11 15 12 13 12 13 12 13 5 16 5 16 1 3 1 3 5 17 5 17 2 4 2 4 18 19 18 19 20 29 20 29 30 31 32 30 31 32 33 34 35 33 34 35 21 36 21 36 37 38 39 37 38 39 21 40 21 40 20 41 20 41 18 41 18 41 46 47 48 46 47 48 46 47 48 0.4635 -179.8343 -79.6597 43.7021 160.3211 3.0535 -177.421 100.0559 -140.2761 -22.9116 7.3488 -171.9639 -177.7263 2.9609 -7.4339 171.9575 177.6443 -2.9644 -17.6158 162.7317 104.5559 -75.0967 -135.6587 44.6887 17.5335 -162.7772 -104.7175 74.9718 135.5374 -44.7733 118.2684 -61.7714 -118.1372 61.8229 0.0635 -179.9764 6.2133 -174.5508 -174.1772 5.0586 161.9408 -18.3868 -17.6979 161.9744 -6.0361 174.641 174.3132 -5.0098 -158.6346 20.8348 21.0425 -159.4881 179.9151 -0.1479 -0.045 179.8919 -179.9224 0.0823 0.0385 -179.9569 11.1561 -111.6026 133.5481 -168.1135 69.1279 -45.7214 -15.7288 -137.863 107.1598 163.6236 41.4894 -73.4878 0.0233 179.9875 -179.9148 0.0494 59.3326 179.959 -59.593 -120.7306 -0.1043 120.3438 -0.0092 -179.9965 179.9861 -0.0011 0.0059 179.9891 -179.9583 0.0249 -0.0131 -179.9963 179.9741 -0.009 -173.2587 -52.2612 67.2922 65.662 -173.3406 -53.7872 -61.0578 59.9397 179.4931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17691 LenP2D= 54488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.36D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00095 0.00375 0.00527 0.00730 0.00889 0.00891 0.01001 0.01121 0.01254 0.01303 0.01405 0.01501 0.01508 0.01518 0.01674 0.01726 0.01744 0.01863 0.01976 0.02015 0.02070 0.02086 0.02098 0.02125 0.02126 0.02135 0.02948 0.03163 0.03528 0.05075 0.05570 0.05690 0.05818 0.05851 0.06039 0.06211 0.06938 0.07065 0.07210 0.07250 0.07280 0.07372 0.07406 0.07507 0.07551 0.08190 0.10420 0.10906 0.11655 0.13794 0.15000 0.15569 0.15778 0.15900 0.15977 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16016 0.16030 0.16035 0.16041 0.16065 0.16080 0.16139 0.16491 0.20375 0.22000 0.22102 0.22435 0.22603 0.23034 0.23454 0.24495 0.24602 0.24744 0.24964 0.25002 0.25008 0.25106 0.25825 0.27501 0.28758 0.29490 0.30527 0.30809 0.31319 0.31846 0.32067 0.32485 0.32548 0.32571 0.32718 0.32895 0.32952 0.33047 0.33114 0.33238 0.33317 0.33402 0.33537 0.33632 0.34135 0.34162 0.34199 0.34260 0.34322 0.34380 0.35042 0.35068 0.35165 0.35268 0.36292 0.36544 0.36950 0.38098 0.39088 0.41074 0.41542 0.41943 0.42248 0.42987 0.44078 0.44761 0.45627 0.45771 0.46009 0.46298 0.46827 0.48749 0.49672 0.60678 0.72672 0.86682 0.98788 1.02223 RFO step: Lambda=-5.73120971D-09. 1 2 0.00085075 0.00000068 0.00000035 0.00000000 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.66625 2.82289 2.69018 2.82317 2.38652 2.38298 2.65629 2.65000 1.92846 2.90659 2.90866 2.92606 2.08155 2.61363 2.78105 2.61735 2.77187 2.70168 2.68244 2.86310 2.86300 2.68434 2.86865 2.66497 2.07212 2.09043 2.08088 2.08346 2.09007 2.08228 2.08189 2.66781 2.07301 2.08841 2.08588 2.08865 2.67022 2.07147 2.07160 2.89479 2.08601 2.08346 2.77323 2.08524 2.09013 2.09039 2.08657 2.08369 2.32945 2.03124 2.01825 2.01699 2.18062 2.04444 2.04509 1.94151 1.93565 1.88394 1.93417 1.88624 1.87983 2.10886 1.99696 2.17720 2.11005 1.99751 2.17553 2.13069 2.07027 2.08222 2.06246 1.98557 2.23478 2.06043 1.98704 2.23538 2.06362 2.13480 2.08477 2.12429 2.08006 2.07884 2.11754 2.00326 2.16239 2.11511 1.99555 2.17250 1.93577 1.93851 1.93831 1.90088 1.89565 1.85221 1.93560 1.93878 1.93837 1.89757 1.90028 1.85070 2.12991 2.06886 2.08442 1.93519 1.93095 1.93198 1.89220 1.87880 1.89315 2.08087 2.09998 2.10233 2.08546 2.09569 2.10203 1.93821 1.89482 1.80807 1.93923 1.95484 1.92381 1.93174 1.84436 1.89028 1.93742 1.93992 1.91725 1.91577 1.93791 1.93063 1.88810 1.88797 1.90226 3.16293 3.13367 3.12447 3.14952 -0.00984 3.13212 -1.49008 0.64685 2.69163 0.05586 -3.09446 1.98227 -2.20205 -0.14840 0.19587 -2.91862 -3.12397 0.04473 -0.19592 2.92017 3.12399 -0.04311 -0.42630 2.73379 1.73486 -1.38823 -2.49288 0.66721 0.42638 -2.72950 -1.73562 1.39168 2.49158 -0.66430 2.06974 -1.07316 -2.04809 1.09220 0.01180 -3.13110 0.14593 -3.02716 -3.01616 0.09394 3.01363 -0.12759 -0.10863 3.03334 -0.14533 3.02589 3.01207 -0.09989 -2.95665 0.17588 0.17004 -2.98061 3.13966 -0.00496 -0.00061 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0.00018 0.00018 0.00017 0.00019 0.00012 0.00012 0.00013 0.00011 0.00011 0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00009 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00011 0.00011 -0.00002 0.00000 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00004 0.00000 -0.00006 0.00004 0.00006 0.00006 0.00006 0.00006 -0.00010 -0.00001 0.00173 0.00173 0.00170 0.00009 0.00011 0.00012 0.00014 -0.00003 -0.00008 -0.00007 -0.00012 -0.00013 -0.00009 -0.00011 -0.00007 -0.00010 -0.00007 0.00019 0.00022 0.00018 0.00021 0.00016 0.00019 0.00002 0.00008 0.00001 0.00007 0.00003 0.00008 0.00000 -0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00004 0.00006 -0.00012 -0.00005 -0.00015 -0.00008 -0.00016 -0.00006 -0.00013 -0.00003 0.00008 0.00007 0.00003 0.00001 -0.00007 -0.00007 -0.00002 -0.00001 0.00059 0.00058 0.00060 0.00061 0.00060 0.00062 0.00029 0.00031 0.00030 0.00023 0.00025 0.00024 -0.00001 0.00000 0.00000 0.00002 -0.00031 -0.00032 -0.00032 -0.00033 -0.00034 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00006 0.00006 0.00006 0.00004 0.00003 0.00003 0.00009 0.00008 0.00008 2.66635 2.82286 2.69018 2.82318 2.38650 2.38299 2.65629 2.65000 1.92846 2.90659 2.90865 2.92603 2.08155 2.61364 2.78103 2.61736 2.77186 2.70168 2.68244 2.86309 2.86300 2.68434 2.86865 2.66497 2.07212 2.09043 2.08090 2.08345 2.09008 2.08228 2.08189 2.66782 2.07301 2.08841 2.08588 2.08866 2.67021 2.07147 2.07160 2.89480 2.08601 2.08346 2.77321 2.08525 2.09014 2.09039 2.08657 2.08369 2.32945 2.03124 2.01826 2.01699 2.18062 2.04444 2.04509 1.94149 1.93565 1.88393 1.93420 1.88624 1.87984 2.10885 1.99694 2.17723 2.11003 1.99752 2.17554 2.13068 2.07028 2.08222 2.06245 1.98558 2.23479 2.06042 1.98705 2.23539 2.06362 2.13481 2.08476 2.12429 2.08006 2.07883 2.11753 2.00324 2.16242 2.11510 1.99555 2.17251 1.93577 1.93851 1.93829 1.90088 1.89566 1.85221 1.93560 1.93877 1.93837 1.89757 1.90029 1.85071 2.12991 2.06886 2.08442 1.93522 1.93094 1.93198 1.89219 1.87880 1.89315 2.08087 2.09998 2.10234 2.08546 2.09569 2.10203 1.93823 1.89484 1.80808 1.93921 1.95483 1.92380 1.93163 1.84447 1.89026 1.93742 1.94001 1.91719 1.91577 1.93790 1.93063 1.88810 1.88797 1.90226 3.16297 3.13371 3.12447 3.14946 -0.00980 3.13218 -1.49002 0.64690 2.69169 0.05576 -3.09447 1.98399 -2.20032 -0.14670 0.19596 -2.91851 -3.12384 0.04487 -0.19594 2.92009 3.12392 -0.04323 -0.42643 2.73369 1.73475 -1.38831 -2.49299 0.66714 0.42657 -2.72928 -1.73544 1.39189 2.49174 -0.66411 2.06976 -1.07308 -2.04808 1.09227 0.01183 -3.13102 0.14593 -3.02718 -3.01620 0.09388 3.01363 -0.12756 -0.10859 3.03339 -0.14545 3.02584 3.01192 -0.09997 -2.95680 0.17582 0.16992 -2.98064 3.13975 -0.00489 -0.00059 3.13796 -3.13993 0.00352 0.00045 -3.13929 -0.07627 -2.19279 2.03347 3.09568 0.97916 -1.07776 0.00659 -2.10577 2.12214 3.11953 1.00717 -1.04811 0.00038 3.14094 -3.13825 0.00230 1.03610 3.13618 -1.04786 -2.10857 -0.00850 2.09065 -0.00008 -3.14108 3.13966 -0.00134 -0.00001 3.14112 -3.14056 0.00057 -0.00014 -3.14127 3.14086 -0.00027 -3.06637 -0.97960 1.13476 1.10582 -3.09060 -0.97624 -1.05417 1.03260 -3.13623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006646 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180897e-08 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 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 26 14 22 15 23 14 15 10 11 28 7 8 9 27 10 14 11 15 12 13 16 17 18 19 20 29 30 31 32 33 34 35 21 36 37 38 39 21 40 41 24 42 43 25 44 45 46 47 48 26 49 1.4109 1.4938 1.4236 1.494 1.2629 1.261 1.4056 1.4023 1.0205 1.5381 1.5392 1.5484 1.1015 1.3831 1.4717 1.385 1.4668 1.4297 1.4195 1.5151 1.515 1.4205 1.518 1.4102 1.0965 1.1062 1.1012 1.1025 1.106 1.1019 1.1017 1.4117 1.097 1.1051 1.1038 1.1053 1.413 1.0962 1.0962 1.5319 1.1039 1.1025 1.4675 1.1035 1.106 1.1062 1.1042 1.1026 1.2327 1.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 10 10 11 7 7 7 8 8 9 6 6 10 6 6 11 6 6 12 5 5 7 5 5 8 9 9 18 9 9 20 1 1 3 2 2 4 10 10 10 30 30 31 11 11 11 33 33 34 12 12 21 12 12 12 37 37 38 13 13 21 18 18 20 1 1 1 24 24 42 2 2 2 25 25 44 22 22 22 46 46 47 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 11 28 28 8 9 27 9 27 27 10 14 14 11 15 15 12 13 13 7 16 16 8 17 17 18 19 19 20 29 29 3 7 7 4 8 8 30 31 32 31 32 32 33 34 35 34 35 35 21 36 36 37 38 39 38 39 39 21 40 40 20 41 41 24 42 43 42 43 43 25 44 45 44 45 45 46 47 48 47 48 48 115.6371 115.5651 124.9403 117.1376 117.1751 111.2401 110.9048 107.942 110.82 108.0738 107.7065 120.829 114.4171 124.7446 120.8968 114.4488 124.6488 122.0798 118.6176 119.3026 118.17 113.765 128.0434 118.0538 113.8493 128.0778 118.2366 122.3149 119.4483 121.7127 119.1787 119.1085 121.3261 114.7783 123.8956 121.1866 114.3364 124.4749 110.9112 111.0686 111.0569 108.9124 108.6127 106.1237 110.9018 111.0839 111.0604 108.7229 108.8778 106.0375 122.0349 118.5367 119.4284 110.8784 110.635 110.6945 108.4151 107.6474 108.4692 119.225 120.3201 120.4549 119.4883 120.0741 120.4376 111.0514 108.5653 103.5945 111.1097 112.0044 110.2263 110.6805 105.6738 108.3051 111.0059 111.1491 109.8506 109.7655 111.0338 110.617 108.1801 108.1726 108.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 23 25 23 25 26 25 26 49 26 17 47 17 -1 -1 -2 181.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5462 179.0188 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 22 22 14 14 14 23 23 15 15 15 11 11 28 28 10 10 28 28 8 8 9 9 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 6 6 13 13 6 6 12 12 5 5 5 7 7 7 5 5 5 8 8 8 9 9 19 19 9 9 9 18 18 18 9 9 29 29 12 12 36 36 13 13 40 40 1 1 1 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 14 14 22 22 22 15 15 23 23 23 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 3 7 24 42 43 4 8 25 44 45 7 16 7 16 8 17 8 17 10 14 10 14 10 14 11 15 11 15 11 15 12 13 12 13 12 13 5 16 5 16 1 3 1 3 5 17 5 17 2 4 2 4 18 19 18 19 20 29 20 29 30 31 32 30 31 32 33 34 35 33 34 35 21 36 21 36 37 38 39 37 38 39 21 40 21 40 20 41 20 41 18 41 18 41 46 47 48 46 47 48 46 47 -0.5638 179.4571 -85.375 37.0616 154.2192 3.2006 -177.2997 113.5755 -126.1681 -8.5028 11.2228 -167.2244 -178.9901 2.5627 -11.2252 167.3135 178.9912 -2.4701 -24.4253 156.6345 99.4003 -79.5399 -142.8317 38.2282 24.43 -156.3886 -99.4438 79.7376 142.757 -38.0616 118.5876 -61.4874 -117.3469 62.5782 0.6761 -179.3988 8.3612 -173.4434 -172.8133 5.3821 172.6684 -7.3101 -6.224 173.7975 -8.3269 173.371 172.5789 -5.7231 -169.4033 10.0774 9.7428 -170.7765 179.8895 -0.2842 -0.0351 179.7913 -179.9005 0.2053 0.0267 -179.8675 -4.4039 -125.6708 116.4751 177.3343 56.0674 -61.7866 0.3611 -120.6694 121.5721 178.7228 57.6923 -60.0662 0.0226 179.9626 -179.8089 0.1311 59.3823 179.7079 -60.0195 -120.7933 -0.4677 119.8049 -0.0041 -179.9704 179.8902 -0.0761 -0.0003 179.9727 -179.9397 0.0333 -0.0092 -179.9822 179.957 -0.0159 -175.6937 -56.1302 65.0135 63.3564 -177.0801 -55.9363 -60.4046 59.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.238722 0.000000 2.255191 6.445747 0.000000 6.459598 2.256657 5.049757 0.000000 4.208820 4.204445 4.795005 4.794423 0.000000 3.698865 3.689715 2.869159 2.886890 2.867535 0.000000 2.364557 4.877550 2.410950 4.311566 2.403115 1.517793 0.000000 4.881846 2.361190 4.299881 2.415145 2.401751 1.518282 2.518309 0.000000 4.175846 4.137183 3.350375 3.379683 3.774848 1.521970 2.487218 2.485491 0.000000 2.794553 5.069284 3.625757 5.065244 1.416631 2.515092 1.360191 2.842264 3.432069 0.000000 5.073187 2.794258 5.060556 3.623854 1.414686 2.517090 2.843701 1.361424 3.433043 2.474183 0.000000 4.875718 4.834649 3.532797 3.565540 5.149006 2.555302 3.575497 3.572919 1.411270 4.708504 4.708640 0.000000 4.550242 4.495723 4.348707 4.376473 3.693672 2.524710 3.049883 3.047860 1.401654 3.539869 3.540547 2.429671 0.000000 1.388868 6.121862 1.212411 5.132729 3.786533 2.490293 1.465843 3.810402 3.112234 2.508508 4.295746 3.751849 3.829209 0.000000 6.120985 1.397037 5.115300 1.210894 3.781579 2.487226 3.806722 1.462142 3.106088 4.290735 2.506135 3.744550 3.822495 4.908799 0.000000 2.623067 6.490143 4.255901 6.533096 2.448481 3.921469 2.531088 4.320178 4.701973 1.488631 3.776059 5.915953 4.640216 3.065544 5.767656 0.000000 6.492336 2.630724 6.528830 4.246311 2.446848 3.923374 4.321353 2.532486 4.702767 3.776407 1.488391 5.915375 4.640933 5.772265 3.065210 4.867979 0.000000 5.765752 5.708133 4.629287 4.661827 6.154211 3.836093 4.728167 4.724286 2.429380 5.750713 5.749785 1.405522 2.786528 4.833690 4.824007 6.856209 6.853947 0.000000 5.193936 5.175848 3.298047 3.329887 5.831795 2.973726 4.020983 4.020637 2.530908 5.307605 5.309011 1.491839 3.807500 3.927449 3.925156 6.517519 6.518812 2.503237 0.000000 5.495823 5.427047 5.277499 5.307093 5.006448 3.819033 4.347774 4.344354 2.434315 4.845547 4.844893 2.813647 1.396581 4.895408 4.886366 5.796354 5.794980 2.419154 4.305267 0.000000 6.039181 5.969479 5.393422 5.425021 6.099020 4.329726 5.042647 5.038421 2.808002 5.810401 5.809130 2.435235 2.415701 5.320320 5.309888 6.808500 6.805844 1.395600 3.792633 1.397759 0.000000 1.461492 8.539963 2.680092 7.526879 5.665195 4.904943 3.722781 6.204410 5.239608 4.249180 6.501283 5.647396 5.683392 2.435679 7.344139 3.911672 7.932962 6.411237 5.776412 6.444090 6.776341 0.000000 8.540223 1.458767 7.514835 2.676422 5.650795 4.902000 6.199823 3.716111 5.227083 6.491558 4.236841 5.636034 5.661674 7.346447 2.438559 7.923046 3.895727 6.390914 5.779819 6.415003 6.747991 9.781220 0.000000 2.436570 9.050431 3.129303 7.913138 6.251003 5.548203 4.390104 6.755093 6.179538 4.879110 7.050130 6.552616 6.817329 3.124170 7.818404 4.491433 8.433429 7.477497 6.389501 7.709058 8.008284 1.515281 10.234907 0.000000 9.174956 2.359640 8.173553 3.436840 6.126447 5.692805 6.853169 4.421812 6.304514 7.035437 4.750355 6.775758 6.821087 8.001486 3.251811 8.395487 4.182322 7.663601 6.744052 7.703328 8.088932 10.416917 1.443146 10.693417 0.000000 9.834142 3.409192 8.864789 4.343996 6.735808 6.524325 7.565817 5.245630 7.299788 7.667736 5.439397 7.803198 7.859931 8.692912 4.196947 8.948055 4.753779 8.765617 7.663658 8.814659 9.231151 11.062011 2.647920 11.202327 1.204776 0.000000 3.979651 3.986304 2.539201 2.554997 3.749206 1.129125 2.147247 2.148541 2.184536 3.301635 3.303662 2.643842 3.457425 2.614737 2.614220 4.613113 4.615159 4.045657 2.441907 4.618083 4.849061 4.979124 4.985723 5.392402 5.658082 6.414967 0.000000 4.806455 4.804216 5.681310 5.679059 1.017254 3.882168 3.312215 3.311717 4.709110 2.106494 2.105372 6.104028 4.441493 4.606500 4.602834 2.576896 2.576181 7.037376 6.840383 5.662676 6.855125 6.239189 6.223785 6.800621 6.600608 7.124787 4.759493 0.000000 4.476003 4.428486 4.707411 4.730966 2.899414 2.710298 2.903831 2.903632 2.156454 2.955654 2.957768 3.414846 1.088457 3.936241 3.932219 3.975894 3.978991 3.874983 4.684216 2.153661 3.400916 5.752450 5.732018 6.857471 6.782409 7.755167 3.803137 3.509259 0.000000 3.681687 6.767545 5.305153 7.109896 2.578295 4.705410 3.447083 4.804479 5.534143 2.192485 3.975913 6.822517 5.350668 4.128321 6.232914 1.094416 4.779976 7.751668 7.458434 6.499059 7.615546 4.892934 8.202418 5.352250 8.566549 9.034954 5.433046 2.270819 4.535317 0.000000 2.483201 7.065373 4.403987 7.076018 3.129715 4.301477 2.923652 4.880267 4.747505 2.139665 4.425298 5.901668 4.477133 3.217380 6.331468 1.106601 5.545340 6.657821 6.654753 5.442409 6.464022 3.642034 8.507753 4.521342 9.119263 9.762466 5.069456 3.243595 3.844809 1.782311 0.000000 2.233545 7.092375 3.948645 6.859838 3.270957 4.276582 2.795860 4.851477 5.182266 2.148407 4.478622 6.253877 5.351809 2.876169 6.236456 1.108825 5.622678 7.271675 6.640357 6.514684 7.387329 3.303386 8.479164 3.590229 8.868538 9.350527 4.732040 3.480588 4.837991 1.777197 1.748922 0.000000 6.765849 3.685507 7.098596 5.275245 2.585175 4.704203 4.803008 3.441818 5.550527 3.979041 2.191554 6.834108 5.385912 6.231508 4.114545 4.784728 1.094637 7.772591 7.456641 6.540800 7.649336 8.211000 4.865382 8.656230 4.966085 5.353477 5.419059 2.287648 4.579497 4.452837 5.508627 5.553065 0.000000 7.104808 2.205104 6.862874 3.891095 3.293295 4.267403 4.861942 2.779537 5.154439 4.501548 2.151333 6.218123 5.320490 6.251523 2.835973 5.656339 1.110242 7.226181 6.612197 6.472713 7.339133 8.503388 3.229288 8.872171 3.224037 3.680057 4.725567 3.513965 4.816947 5.602779 6.421692 6.280856 1.775688 0.000000 7.063760 2.538123 7.076856 4.463211 3.097908 4.322825 4.878773 2.954967 4.765457 4.402938 2.140707 5.928490 4.477125 6.335755 3.276843 5.508611 1.105909 6.678595 6.694488 5.439021 6.471806 8.508143 3.696143 9.152547 4.216780 4.939575 5.102477 3.193417 3.831200 5.444351 6.024247 6.367317 1.782548 1.748996 0.000000 6.509428 6.453960 5.162813 5.194849 7.181150 4.712616 5.629198 5.625351 3.415358 6.732327 6.731297 2.160428 3.874509 5.567669 5.558287 7.822186 7.819620 1.087987 2.699744 3.403105 2.152923 6.983890 6.965634 7.990184 8.231074 9.326246 4.725903 8.086479 4.962961 8.752353 7.617817 8.159536 8.770025 8.111613 7.643494 0.000000 5.712770 4.441540 3.805925 2.387725 5.718490 2.927664 4.195461 3.624632 2.849129 5.400069 4.978955 2.151195 4.167507 4.355699 3.203129 6.723870 6.049668 3.241357 1.105610 4.819884 4.445606 6.424827 4.901428 6.890603 5.776184 6.658325 2.226682 6.725014 4.927643 7.578272 7.021103 6.864632 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2.970289 4.858676 5.400801 2.170571 4.382659 6.557633 5.506863 3.176459 6.223257 1.102522 5.414672 7.577150 7.017412 6.701641 7.654051 3.709869 8.408444 4.120556 8.811031 9.344356 4.936790 3.275191 4.897034 1.793819 1.761367 0.000000 6.710700 3.824286 7.095996 5.475619 2.489156 4.704531 4.759923 3.485317 5.467427 3.875645 2.171230 6.797015 5.178157 6.187474 4.224242 4.601389 1.106020 7.661380 7.552240 6.289026 7.459819 8.190358 5.138455 8.689261 5.435899 5.981435 5.502496 2.111092 4.312783 4.143459 5.444290 5.212854 0.000000 7.030995 2.470902 6.908394 4.305499 3.192160 4.420013 4.871136 2.948931 5.376965 4.409811 2.170388 6.513969 5.497250 6.243799 3.125149 5.454377 1.101895 7.528911 6.967888 6.681935 7.616090 8.435015 3.623348 8.737789 3.715395 4.230016 4.924825 3.314899 4.913439 5.281602 6.369721 5.870210 1.794394 0.000000 7.259652 2.525675 7.114082 4.449192 3.197329 4.365943 4.975598 2.961915 4.829285 4.514069 2.169939 5.977774 4.576420 6.435735 3.220124 5.618035 1.101691 6.722642 6.753137 5.534596 6.547716 8.711544 3.760925 9.296293 4.375845 5.179981 5.109085 3.302490 3.965432 5.404557 6.324975 6.314770 1.795964 1.760296 0.000000 6.853189 6.795799 5.224392 5.252199 7.133337 4.771744 5.716821 5.705479 3.436888 6.773589 6.766404 2.170259 3.893471 5.761005 5.741753 7.919365 7.904844 1.096990 2.714602 3.432038 2.172154 7.349840 7.323853 8.340007 8.670104 9.833989 4.752474 8.020499 4.989982 8.669063 7.693663 8.503377 8.687949 8.446611 7.680165 0.000000 5.879332 4.613055 3.808263 2.394385 5.793875 3.021091 4.305802 3.732266 2.901201 5.527173 5.104495 2.172901 4.233805 4.483692 3.339782 6.905395 6.241068 3.273753 1.105139 4.895109 4.506111 6.527536 5.003297 6.970819 6.045661 7.049242 2.312220 6.801874 5.004198 7.696834 7.127643 7.193087 7.196610 6.379289 6.300769 3.487896 0.000000 6.279324 6.229371 4.138576 4.130125 6.948939 4.152137 5.186640 5.168773 3.486949 6.477488 6.465880 2.168822 4.627380 5.018997 4.984408 7.711068 7.689730 2.613377 1.103802 4.855874 4.024624 6.648468 6.611407 7.261289 7.745220 8.782517 3.603326 7.947704 5.604739 8.584112 7.687284 8.035083 8.579973 7.972517 7.681902 2.319967 1.791762 0.000000 4.646906 5.874561 2.405435 3.809012 5.810348 3.031171 3.756689 4.308689 2.902519 5.125484 5.537306 2.170681 4.231550 3.373336 4.473878 6.267739 6.911283 3.266021 1.105268 4.888937 4.497681 5.023771 6.527199 5.538133 7.490788 8.427766 2.320002 6.818750 5.002833 7.216842 6.295877 6.447966 7.708249 7.174479 7.148614 3.478389 1.784250 1.792478 0.000000 6.469588 6.438629 6.234399 6.295685 5.226153 4.732725 5.114626 5.123245 3.461473 5.274015 5.283505 3.957045 2.179723 5.830851 5.847082 6.075838 6.090193 3.438009 5.474432 1.096176 2.183664 7.497793 7.511225 8.803465 8.817719 9.960321 5.586129 5.674732 2.497070 6.356476 5.753989 7.062385 6.422107 7.052746 5.739470 4.343050 5.972016 5.930279 5.965133 0.000000 7.361074 7.306864 6.432117 6.482764 7.012920 5.490042 6.190184 6.187283 3.942602 6.837024 6.836195 3.464634 3.434192 6.521833 6.519353 7.794852 7.791069 2.178499 4.716597 2.183535 1.096242 8.061131 8.050775 9.318663 9.470321 10.679050 5.947711 7.684435 4.337396 8.322755 7.423316 8.619911 8.366403 8.579010 7.403099 2.500095 5.397584 4.688685 5.387481 2.523982 0.000000 2.121324 8.682787 2.396819 7.282613 6.183761 4.945458 4.001097 6.363785 5.201001 4.816287 6.872026 5.384418 5.821935 2.572797 7.356784 4.824865 8.355940 6.141902 5.344125 6.535144 6.680442 1.103871 9.785614 2.187040 10.521260 11.273684 4.827070 6.867769 6.054995 5.907202 4.370265 4.593317 8.650795 8.804740 8.962780 6.594647 6.041727 5.907102 4.396813 7.228868 7.462624 0.000000 2.054566 9.388219 3.724837 8.355476 6.165717 5.761140 4.454372 6.988443 6.146666 4.768172 7.153803 6.649284 6.472660 3.287412 8.188267 4.207327 8.532608 7.382481 6.847620 7.232472 7.659286 1.102519 10.632906 2.197208 11.281968 11.965545 5.883907 6.613972 6.420040 5.162093 3.607154 3.837766 8.597392 9.040788 9.237747 7.981785 7.477831 7.518667 5.970584 7.725343 8.428459 1.809864 0.000000 9.319225 2.083334 8.211133 3.517686 6.223024 5.623247 6.921865 4.401394 5.879322 7.161230 4.828621 6.272169 6.228671 8.098355 3.190470 8.575486 4.398131 6.937898 6.472750 6.907783 7.240213 10.545714 1.103463 10.934927 2.128907 3.254819 5.740193 6.726098 6.280196 8.694300 9.243051 9.089504 5.391049 4.071644 3.804403 7.488743 5.609426 7.072579 7.182438 7.431347 7.976500 10.510155 11.341855 0.000000 8.506679 2.119721 7.089117 2.194520 6.139143 4.859917 6.244315 3.932749 5.261786 6.779578 4.787128 5.428754 6.004379 7.196378 2.472808 8.254386 4.844592 6.290926 5.247891 6.798602 6.927060 9.580660 1.106049 9.835902 2.132663 3.264511 4.649171 6.844284 6.243377 8.584113 8.902334 8.621279 5.935588 4.450581 4.579665 6.726112 4.246737 5.822558 5.882405 7.545922 7.751774 9.468582 10.480722 1.808273 0.000000 3.447835 10.024109 4.086527 8.679193 7.475428 6.622737 5.546604 7.827540 7.295329 6.130680 8.216463 7.560290 8.025237 4.198883 8.762828 5.827316 9.588255 8.496708 7.235074 8.914114 9.131240 2.171709 11.068662 1.106187 11.522086 12.055035 6.329511 8.034673 8.101064 6.814480 5.609392 5.123444 9.791733 9.836237 10.385951 8.917066 7.708363 7.820545 6.171357 9.605695 9.963631 2.547319 2.540752 11.937556 10.776443 0.000000 2.734815 9.077024 3.990738 8.082673 6.225991 5.940475 4.682279 6.905762 6.870521 4.960132 7.062208 7.448737 7.504999 3.639138 7.949260 4.496010 8.317814 8.521127 7.286662 8.573561 9.039704 2.186307 10.209679 1.104164 10.549157 11.007062 5.799982 6.665483 7.363465 5.387330 4.506437 3.617024 8.406867 8.532307 9.208784 9.124898 7.599598 8.074119 6.310260 9.200661 9.966096 3.106677 2.551146 11.085141 10.076491 1.790252 0.000000 2.797952 8.388221 2.819714 7.010344 6.275072 5.186723 4.283964 6.311532 6.060178 5.034238 6.813438 6.362415 6.966039 3.035900 7.131884 5.097792 8.174702 7.480857 5.918934 8.001327 8.231688 2.179892 9.368767 1.102641 9.780907 10.303203 4.763856 6.946355 7.063614 6.124015 5.145417 4.434066 8.497085 8.325484 8.968585 7.946609 6.222992 6.617027 4.871500 8.792322 9.164580 2.511305 3.108647 10.274262 9.063352 1.788934 1.796500 0.000000 10.641703 4.540569 9.764790 5.714673 7.779869 7.718452 8.594067 6.451784 8.688698 8.659751 6.587699 9.234922 9.316716 9.613733 5.459980 9.809373 5.918024 10.298315 8.990696 10.373154 10.830907 11.764146 3.774816 11.616712 2.307547 1.074888 7.546471 8.095481 9.142380 9.840640 10.765575 9.907200 6.611007 4.893147 6.003275 10.858013 7.971441 9.719008 9.295034 10.972368 11.735859 11.988192 12.623672 4.287507 4.294912 12.592100 11.492279 10.844715 0.000000 0.2534314 0.1392782 0.1188530 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= 292 293 294 294 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17553 LenP2D= 53766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.55663227505 -1167.50127160217 0.055360672873 -1167.81916269933 -0.317891097160 -1167.15436359524 0.664799104090 -1168.04250603493 -0.888142439688 -1168.08457738425 -0.042071349321 -1168.08664611462 -0.002068730369 -1168.08687648201 -0.000230367392 -1168.08689874400 -0.000022261985 -1168.08677235580 0.000126388202 -1168.08677503092 -0.000002675127 -1168.08677258083 0.000002450092 -1168.08677707834 -0.000004497513 -1168.08677736886 -0.000000290515 -1168.08677737479 -0.000000005929 -1168.08677737524 -0.000000000455 -1168.08677737532 -0.000000000079 -1168.08677737534 -0.000000000017 -1168.08677738 18 1.163693951565e+03 -7.477350383391e+03 2.769759067639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. 3.63504473e-01 1.08269495e+00 -1.95283015e+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 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001652025 0.000906123 -0.017409901 -0.002392807 -0.001647265 -0.018984998 -0.007602361 -0.022996702 0.068849349 0.008706220 -0.021561170 0.068788974 -0.000973654 -0.010883940 0.016170252 0.002231762 0.010281651 0.017612226 -0.007110925 -0.006132311 0.015412564 0.007327842 -0.007758547 0.014789030 0.000697967 0.001340624 0.006111957 -0.007855676 0.011450019 -0.016866524 0.008775472 0.009435796 -0.017304458 -0.000368172 -0.003949637 0.006469406 0.000111068 0.003335916 -0.005948139 0.001634746 0.022151726 -0.057701374 -0.000716194 0.019821796 -0.056656212 0.020803983 0.001288742 -0.003787500 -0.020706398 0.007925506 -0.000866399 -0.000149622 -0.002044315 0.002474486 0.002710134 0.010700910 0.013961940 -0.000613733 -0.001177155 -0.008839805 -0.001673865 -0.011130190 -0.002579232 0.004039335 -0.005567215 -0.004750420 -0.006208163 -0.018523022 -0.001747392 0.001606838 0.004094381 0.010193944 0.003320949 -0.036181501 -0.004752586 -0.005739269 0.019722635 0.004560201 -0.001470493 -0.006214626 -0.014293949 0.000145164 0.001798715 -0.000312797 0.000315075 0.003482601 -0.004231802 -0.007412256 0.004789820 -0.004661369 -0.000465491 0.001826958 -0.000355602 -0.004037435 -0.000876843 -0.003956694 0.007913666 0.002794374 -0.005131340 0.004305946 -0.002128059 -0.005030659 0.000581361 0.000957917 -0.000764451 -0.000185085 -0.002961603 0.004723933 0.000086683 0.000544121 0.000367005 -0.001059674 -0.006883672 0.001059044 -0.000426983 0.000418802 0.000211516 -0.000642298 -0.002276147 -0.006408807 -0.000852348 -0.005657232 -0.001267661 0.002844617 0.000513590 0.000728025 0.004913055 -0.001859537 0.004793924 -0.002360370 0.002459922 0.006991353 -0.001703215 0.004052383 -0.004473692 0.006039643 -0.002238396 0.001218243 0.001227599 0.003505250 -0.005360748 -0.001066955 -0.001479151 0.000789674 -0.008197708 0.032527959 0.008167465 0.068849349 0.013617084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.11343798296 -1168.11344485657 -0.000006873609 -1168.11344451280 0.000000343771 -1168.11344489698 -0.000000384176 -1168.11344489980 -0.000000002823 -1168.11344490209 -0.000000002292 -1168.11344490221 -0.000000000120 -1168.11344490228 -0.000000000072 -1168.11344490 8 1.162273018532e+03 -7.388785466138e+03 2.726380429879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799832 -18.792375 -18.749439 -18.742619 -14.059618 -10.020474 -10.015610 -9.975846 -9.974313 -9.972602 -9.949434 -9.922667 -9.918899 -9.917623 -9.913640 -9.911809 -9.910419 -9.909538 -9.896213 -9.895418 -9.889312 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0.161731 0.166674 0.168573 0.170397 0.173216 0.176953 0.182037 0.193543 0.195231 0.201739 0.204404 0.205031 0.207890 0.212654 0.216130 0.218876 0.220189 0.228623 0.230397 0.239234 0.244061 0.248506 0.250346 0.253571 0.257509 0.258926 0.268443 0.273530 0.278643 0.283958 0.290196 0.292099 0.293257 0.302573 0.305123 0.307795 0.316755 0.321704 0.326178 0.328804 0.334366 0.342055 0.343342 0.349526 0.355501 0.368437 0.375744 0.378755 0.381537 0.389644 0.393321 0.395680 0.399525 0.405019 0.408394 0.416512 0.417546 0.426213 0.428124 0.432508 0.440994 0.444498 0.445681 0.463282 0.471097 0.479784 0.483472 0.487519 0.505027 0.511437 0.513216 0.521119 0.524515 0.534980 0.537411 0.541446 0.556655 0.562253 0.570098 0.573459 0.577441 0.584681 0.605481 0.611602 0.641938 0.658972 0.661341 0.689477 0.692891 0.715047 0.733378 0.745257 0.750413 0.765782 0.768577 0.787040 0.795217 0.807948 0.815241 0.830684 0.832432 0.848813 0.855024 0.863780 0.877712 0.882374 0.896527 0.898324 0.913654 0.923262 0.929201 0.944580 0.947780 0.963747 0.972007 0.979712 0.987249 1.026553 1.033411 1.039075 1.046810 1.064943 1.072659 1.074356 1.083775 1.087530 1.093509 1.105111 1.108339 1.113948 1.123178 1.126627 1.138842 1.161838 1.171995 1.181523 1.190315 1.201889 1.218371 1.245048 1.262925 1.266783 1.284986 1.305624 1.319766 1.334549 1.353894 1.375859 1.382749 1.397690 1.450740 1.502594 1.552590 1.700319 1.745227 1.774565 1.781674 22.302090 22.352599 22.425184 22.430460 22.498253 22.579278 22.587022 22.596315 22.600305 22.602893 22.621139 22.629113 22.641586 22.687776 22.703718 22.719224 22.726110 22.730725 22.746525 22.762917 22.823105 31.502486 41.520247 41.541346 41.577959 41.587531 29.115901 29.115826 29.116744 29.116708 22.044144 15.955662 15.955529 15.958685 15.956208 15.956151 15.959730 15.952825 15.953667 15.953579 15.956127 15.956069 15.955129 15.955030 15.955560 15.954225 15.955847 15.956853 15.955532 15.954174 15.954819 15.954705 2.463164 2.465940 2.791380 2.797006 1.859693 1.492387 1.593313 1.573762 1.726171 1.524220 1.557280 1.511674 1.647794 1.557770 1.706229 1.515894 1.623514 1.465642 1.655454 1.609816 1.449327 1.612453 1.605565 1.427755 1.511115 1.605719 1.525368 1.177248 1.251393 1.253520 1.258090 1.507379 1.360369 1.402154 1.295834 1.470036 1.436305 1.654662 1.240006 1.421757 1.536127 1.356589 1.264074 1.277087 1.320135 1.249449 1.286861 1.283970 1.456118 1.347508 1.410429 1.372862 1.232343 2.071078 1.084901 1.853908 1.526467 1.453804 1.773933 1.637573 2.276700 1.501197 1.481624 2.361989 2.441577 1.210689 1.215384 1.672540 1.847263 2.141519 1.671548 1.475078 1.451017 1.320575 1.304576 1.987788 1.953059 2.116964 1.358700 1.724307 1.252255 1.364770 1.435256 1.387727 1.211122 1.513177 1.432739 1.403908 1.216336 1.246328 1.157770 1.355585 1.488809 1.553440 1.273957 1.133948 1.341526 1.087761 1.237604 1.124105 1.189082 1.258694 1.121507 1.321537 1.283082 1.450177 1.286932 1.420427 1.683227 1.564957 1.704888 1.786876 1.250170 1.292084 1.632374 1.089240 1.370801 1.314439 1.736709 1.454273 1.221414 1.542519 1.525511 1.469600 1.650403 1.435424 1.705055 1.532692 1.465061 1.929714 1.670376 1.853743 1.700177 1.593203 1.766547 1.682130 1.511613 1.441099 1.702576 1.948546 1.649062 1.475796 1.635107 1.904053 1.650339 1.770834 1.869799 1.862138 2.619474 1.734112 2.230354 2.183877 2.108688 2.313216 1.837659 2.086749 1.744967 1.934927 1.738325 1.891812 1.919912 1.967687 1.905869 2.471111 2.364129 2.089143 1.930540 2.362517 2.253040 2.222716 2.025513 1.919567 2.174803 2.118340 1.950793 2.024303 3.002367 2.651725 1.855586 2.056749 1.825796 3.245328 2.204615 2.178602 2.251731 1.990603 2.685086 2.383416 2.459975 2.445113 2.674621 2.591260 2.679795 2.486320 2.716567 2.646043 2.725310 3.287005 2.632788 2.772079 2.844997 2.855005 2.620271 2.864690 2.728044 2.922655 2.964245 2.913912 2.910121 3.069679 2.875216 2.832135 2.810896 2.921413 2.880367 2.868273 2.901075 2.889550 2.773990 2.961910 2.726970 2.626371 2.636718 2.642445 2.778718 2.724396 2.764210 2.851098 2.830379 2.805713 2.977384 2.932305 2.833959 2.884909 2.844638 2.830027 2.916316 2.704061 2.959788 2.846472 2.974291 2.969728 3.238324 2.940168 2.951382 3.002976 3.204681 3.148626 3.061552 3.593067 5.059492 5.198274 5.341201 5.413493 57.408438 57.376434 57.405786 57.410797 57.406752 57.393790 57.392254 57.408884 57.403482 57.403529 57.382762 57.388082 57.389586 57.397469 57.391755 57.412238 57.394537 57.399856 57.437422 57.389676 57.390782 80.071491 105.848698 105.847198 105.839621 105.839889 1.162273018532D+03 PT18187.300S 2017-11-30T06:55:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295840 -0.288478 -0.236674 -0.232759 -0.470982 -0.441473 0.109304 0.109786 0.391058 0.236773 0.234682 0.292928 -0.378166 0.144286 0.150461 -0.786767 -0.791186 -0.426268 -0.934312 -0.265538 -0.247727 -0.255366 -0.404369 -0.687686 0.260041 -0.495761 0.299846 0.292110 0.234469 0.203061 0.261972 0.265417 0.203966 0.279942 0.259191 0.237718 0.278447 0.221651 0.282370 0.223366 0.225029 0.232540 0.212255 0.240849 0.263332 0.220860 0.218018 0.262260 0.291367 0.00000 -10.02047 -10.01561 -9.97585 -9.97431 -9.97260 -9.94943 -9.92267 -9.91890 -9.91762 -9.91364 -9.91181 -9.91042 -9.90954 -9.89621 -9.89542 -9.88931 -9.88883 -9.88844 -9.88775 -9.88381 -9.85488 -0.99509 -0.98982 -0.91933 -0.91183 -0.90702 -0.76939 -0.75487 -0.74235 -0.71491 -0.69460 -0.67935 -0.67385 -0.66194 -0.65553 -0.64118 -0.60381 -0.59375 -0.58773 -0.57917 -0.54968 -0.52125 -0.50694 -0.49914 -0.48571 -0.47931 -0.47393 -0.45251 -0.43926 -0.43839 -0.42732 -0.42565 -0.41560 -0.40739 -0.40289 -0.39935 -0.38854 -0.38505 -0.38472 -0.38122 -0.37828 -0.37159 -0.36486 -0.36070 -0.35812 -0.34767 -0.34238 -0.34068 -0.33392 -0.32884 -0.32704 -0.32086 -0.31432 -0.31149 -0.30351 -0.28997 -0.28348 -0.27989 -0.27536 -0.26033 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0.81423 0.71760 0.77486 0.94754 0.93851 0.85969 0.24719 0.26106 0.16562 1.17439 0.81413 0.75181 0.52871 0.76995 0.91212 0.92963 0.25262 -0.00036 0.12910 1.17442 0.81415 0.75448 0.53547 0.75879 0.92984 0.91474 0.24790 0.13214 -0.01200 1.17445 0.81419 0.75046 0.60050 0.74296 0.93577 0.89291 0.08314 0.12959 0.13172 1.17433 0.81420 0.74362 0.66236 0.80309 0.90788 0.91000 0.09244 0.10862 0.16226 1.17423 0.81439 0.72808 0.67292 0.92532 0.88478 0.90616 0.22065 0.15346 0.18744 1.17457 0.81404 0.76249 0.25711 0.80748 0.92731 0.79836 0.15630 -0.08949 0.15179 1.17454 0.81412 0.74145 0.56317 0.78770 0.95301 0.80590 0.23699 0.16293 0.24376 0.51022 0.18779 0.49753 0.21367 0.51956 0.25377 0.51320 0.29706 0.50426 0.22671 0.50365 0.23288 0.51322 0.29754 0.50264 0.22391 0.50429 0.22911 0.51735 0.25530 0.50401 0.21754 0.51340 0.27642 0.50359 0.21647 0.51706 0.26517 0.51674 0.26244 0.50978 0.25143 0.51669 0.26848 0.50861 0.24717 0.49744 0.22785 0.50734 0.27739 0.50928 0.27294 0.50802 0.23598 0.49838 0.22344 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 49 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.300565 -0.297972 -0.271672 -0.272586 -0.463236 -0.428736 0.125131 0.124267 0.400659 0.227364 0.226789 0.265447 -0.377275 0.138166 0.145461 -0.762914 -0.760549 -0.403160 -0.900453 -0.262102 -0.249913 -0.255682 -0.378789 -0.667434 0.240040 -0.483575 0.301989 0.288796 0.226666 0.189747 0.269037 0.263469 0.189242 0.273455 0.266602 0.227352 0.278456 0.210185 0.279943 0.217769 0.220825 0.238789 0.214826 0.244218 0.274706 0.215272 0.217776 0.255996 0.278173 0.00000 4.14404273e-01 1.32929059e+00 -2.02417327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0533 3.3787 -5.1449 6.2446 -134.3172 -142.9782 -143.8674 0.2172 -1.5195 -5.6295 6.0704 -2.5906 -3.4798 0.2172 -1.5195 -5.6295 57.1277 77.8742 -28.1032 -38.3263 52.6384 21.9390 3.1225 35.8203 13.2700 -10.4480 -6627.0174 -3564.9103 -1976.6512 475.5663 211.4397 365.6476 136.4209 211.0705 -9.9357 -1778.6659 -1594.6433 -914.5263 87.7162 -16.8470 199.7795 0 -1168.1134449 9.862E-9 4.678E-6 4.5131579,-1.9260369,-2.587121,0.1614934,-1.1296745,-4.18538 C01 [X(C21H23N1O4)] 0.4144043 1.3292906 -2.0241733 @ -0.000003708 -0.000000341 -0.000000470 0.000003324 0.000016897 0.000012398 0.000001307 0.000004922 -0.000002466 0.000001433 0.000002021 0.000005651 -0.000004068 -0.000003659 -0.000010174 -0.000005533 0.000021917 -0.000004992 0.000006555 0.000001044 0.000002287 0.000000830 -0.000012143 0.000005957 -0.000002358 -0.000011076 0.000006908 0.000001347 -0.000005299 0.000005275 -0.000002247 0.000001840 0.000003749 0.000001638 0.000003391 -0.000000504 -0.000000718 0.000003945 -0.000001439 -0.000000499 -0.000002381 -0.000008941 0.000001086 -0.000008964 -0.000011837 -0.000006824 0.000007223 -0.000000776 -0.000000757 -0.000009783 -0.000006052 0.000001816 -0.000001988 0.000008553 -0.000000497 0.000001301 0.000000035 -0.000001375 -0.000002466 0.000001473 -0.000000814 0.000002244 0.000000023 0.000000256 -0.000004003 -0.000009521 0.000000551 0.000003343 -0.000000324 0.000008827 -0.000002260 -0.000004837 0.000003810 -0.000000286 -0.000005516 -0.000002750 0.000004008 0.000004325 0.000001133 -0.000000095 0.000001992 -0.000001281 0.000001394 0.000003954 -0.000002202 -0.000000600 0.000001334 0.000001507 0.000000015 0.000001922 -0.000000095 -0.000006055 -0.000006027 0.000002798 -0.000008043 -0.000001937 -0.000003567 -0.000001671 -0.000000117 -0.000001609 0.000003816 0.000000779 -0.000000659 0.000002223 0.000006260 0.000000038 0.000000946 0.000000540 0.000001732 0.000001333 0.000001213 0.000000437 0.000002409 0.000002618 0.000002049 0.000000079 -0.000000026 -0.000002860 -0.000002615 0.000002654 -0.000001313 -0.000001045 0.000001937 -0.000000187 0.000001877 -0.000000826 -0.000002824 0.000001744 -0.000004289 -0.000000825 -0.000004273 0.000008283 0.000002025 -0.000001106 0.000002225 0.000000049 0.000003521 -0.000002852 -0.000000116 -0.000000738 -0.000004678 -0.000000442 -0.000001412 -0.000003867 0.000005581 -0.000001151 0.000000124 330.22899999999976 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000217747 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11441.inp" -scrdir="/scratch/" chk=000217747-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 000217747 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000167 0.000048 0.095208 0.024777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.343264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.0185420202 306 716 306 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 330.22899999999976 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.344223 0.000000 2.332036 6.446907 0.000000 6.429554 2.340067 4.902115 0.000000 4.259868 4.252608 4.800037 4.794422 0.000000 3.800658 3.802292 2.837963 2.848659 2.842210 0.000000 2.428372 4.957601 2.415302 4.275812 2.392560 1.538099 0.000000 4.951893 2.428811 4.276086 2.415720 2.389925 1.539194 2.539724 0.000000 4.425724 4.403512 3.348436 3.383846 3.716528 1.548405 2.542222 2.541826 0.000000 2.857907 5.142011 3.680445 5.070584 1.405649 2.541464 1.383076 2.869016 3.449720 0.000000 5.141846 2.852773 5.076653 3.677858 1.402318 2.544965 2.871921 1.385043 3.451942 2.490023 0.000000 5.154664 5.114719 3.553294 3.578436 5.120124 2.606318 3.654775 3.645297 1.429666 4.757554 4.752848 0.000000 4.862761 4.842509 4.373193 4.424428 3.583861 2.553031 3.101649 3.110298 1.419489 3.518089 3.527556 2.458730 0.000000 1.410920 6.188907 1.262895 5.075772 3.781107 2.530410 1.471670 3.833474 3.235511 2.529579 4.324057 3.911980 3.964646 0.000000 6.172592 1.423580 5.073191 1.261018 3.772933 2.527747 3.828211 1.466812 3.234331 4.315644 2.525864 3.895681 3.977850 4.928368 0.000000 2.739413 6.550905 4.418951 6.564462 2.446997 3.992545 2.605972 4.362978 4.768478 1.515084 3.781789 6.021244 4.651380 3.157548 5.804248 0.000000 6.550117 2.729841 6.572922 4.412629 2.445379 3.995832 4.366173 2.608056 4.769855 3.783556 1.515034 6.011837 4.663724 5.813192 3.155666 4.824538 0.000000 6.109925 6.058337 4.682521 4.717592 6.090779 3.888626 4.807988 4.799525 2.446092 5.777032 5.772322 1.420493 2.796481 5.020011 5.006439 6.933676 6.923640 0.000000 5.418331 5.385491 3.327886 3.328076 5.881804 3.063662 4.134822 4.121800 2.582377 5.422015 5.414767 1.518024 3.869592 4.090381 4.065189 6.695035 6.681449 2.538203 0.000000 5.876604 5.841512 5.337808 5.393722 4.892068 3.869390 4.418249 4.422977 2.471495 4.827030 4.832961 2.860894 1.410242 5.071895 5.081387 5.802079 5.809790 2.439986 4.378267 0.000000 6.437014 6.387853 5.467399 5.516357 6.014512 4.393806 5.130958 5.128331 2.846419 5.822080 5.821700 2.477554 2.435412 5.522763 5.520371 6.856484 6.853579 1.411747 3.852882 1.413018 0.000000 1.493810 8.615107 2.727059 7.438680 5.748940 4.986236 3.787931 6.260724 5.479925 4.349699 6.579978 5.914950 6.016737 2.458860 7.364494 4.106612 8.005567 6.777635 5.953503 6.873530 7.221485 0.000000 8.606675 1.493960 7.455421 2.735352 5.736669 4.992647 6.263875 3.787388 5.482076 6.574677 4.340029 5.900330 6.029645 7.377361 2.468614 7.998388 4.087936 6.759676 5.934113 6.879865 7.213430 9.792463 0.000000 2.494393 8.989179 3.291574 7.755400 6.387973 5.633454 4.506200 6.780722 6.408077 5.060100 7.126639 6.806280 7.130741 3.227240 7.758321 4.820128 8.486936 7.824365 6.561786 8.110820 8.426706 1.531859 10.073546 0.000000 9.251789 2.436001 8.211302 3.718258 6.326502 5.902720 7.005356 4.628176 6.647381 7.205803 4.982128 7.137158 7.240326 8.096360 3.441424 8.531999 4.503954 8.104541 7.033481 8.199858 8.597641 10.425021 1.467530 10.523404 0.000000 9.955203 3.529207 9.004806 4.752673 7.047569 6.838434 7.812229 5.559619 7.721147 7.934321 5.781972 8.246112 8.335454 8.867948 4.487161 9.166339 5.179671 9.271300 8.059143 9.353470 9.787349 11.104570 2.699991 11.065344 1.232692 0.000000 4.006245 4.023993 2.477164 2.480628 3.753537 1.101507 2.150092 2.152771 2.156003 3.343761 3.348095 2.647710 3.440819 2.620440 2.620670 4.708993 4.713737 4.060588 2.508200 4.625669 4.871398 4.966458 4.982771 5.397360 5.811755 6.698904 0.000000 4.847584 4.839758 5.696977 5.690960 1.020499 3.860090 3.300972 3.299473 4.645940 2.079873 2.077277 6.067259 4.313683 4.597944 4.591206 2.527887 2.527024 6.955413 6.888673 5.514697 6.741048 6.329322 6.314713 6.956251 6.797579 7.430847 4.769511 0.000000 4.749027 4.749066 4.722974 4.777436 2.759556 2.725498 2.933898 2.953677 2.176002 2.902002 2.923248 3.449737 1.096517 4.034606 4.061573 3.942161 3.971624 3.892994 4.754219 2.166940 3.425911 6.054300 6.083084 7.145563 7.179118 8.206331 3.782204 3.348798 0.000000 3.834574 6.718306 5.485026 7.094906 2.490849 4.698889 3.483234 4.760986 5.444423 2.171539 3.878262 6.782812 5.131200 4.228196 6.186504 1.106211 4.609652 7.637439 7.553146 6.236669 7.419812 5.160996 8.191029 5.824244 8.656133 9.237600 5.504461 2.112240 4.248936 0.000000 2.493037 7.265933 4.394192 7.105842 3.223347 4.351864 2.937408 4.976989 4.826884 2.169682 4.531720 5.981419 4.578898 3.170243 6.429702 1.101157 5.647217 6.734817 6.748782 5.547204 6.563903 3.715247 8.713638 4.703348 9.366594 10.074374 5.081081 3.341317 3.958280 1.796073 0.000000 2.524702 7.018858 4.373445 6.890473 3.167437 4.430766 2.970288 4.858676 5.400801 2.170571 4.382660 6.557633 5.506863 3.176458 6.223257 1.102522 5.414673 7.577150 7.017412 6.701641 7.654051 3.709868 8.408444 4.120555 8.811031 9.344356 4.936790 3.275191 4.897034 1.793820 1.761367 0.000000 6.710699 3.824286 7.095996 5.475618 2.489156 4.704531 4.759923 3.485318 5.467426 3.875645 2.171230 6.797015 5.178157 6.187474 4.224242 4.601389 1.106019 7.661380 7.552240 6.289026 7.459819 8.190358 5.138455 8.689260 5.435899 5.981435 5.502496 2.111092 4.312782 4.143459 5.444291 5.212855 0.000000 7.030995 2.470901 6.908394 4.305498 3.192161 4.420014 4.871137 2.948931 5.376965 4.409812 2.170388 6.513969 5.497251 6.243799 3.125149 5.454378 1.101895 7.528912 6.967888 6.681936 7.616091 8.435015 3.623347 8.737789 3.715394 4.230016 4.924826 3.314900 4.913439 5.281602 6.369722 5.870211 1.794394 0.000000 7.259653 2.525675 7.114083 4.449192 3.197329 4.365943 4.975598 2.961916 4.829285 4.514069 2.169939 5.977775 4.576420 6.435735 3.220124 5.618036 1.101691 6.722643 6.753137 5.534597 6.547717 8.711544 3.760925 9.296293 4.375845 5.179981 5.109085 3.302491 3.965432 5.404558 6.324976 6.314771 1.795964 1.760297 0.000000 6.853189 6.795799 5.224392 5.252199 7.133337 4.771745 5.716822 5.705479 3.436889 6.773590 6.766405 2.170259 3.893471 5.761006 5.741753 7.919366 7.904845 1.096990 2.714602 3.432038 2.172154 7.349840 7.323853 8.340007 8.670104 9.833990 4.752474 8.020500 4.989983 8.669064 7.693663 8.503377 8.687949 8.446611 7.680165 0.000000 5.879331 4.613055 3.808263 2.394385 5.793875 3.021091 4.305802 3.732265 2.901201 5.527173 5.104495 2.172900 4.233805 4.483692 3.339782 6.905395 6.241068 3.273753 1.105139 4.895109 4.506111 6.527536 5.003297 6.970819 6.045661 7.049243 2.312220 6.801874 5.004198 7.696835 7.127644 7.193087 7.196610 6.379289 6.300769 3.487896 0.000000 6.279323 6.229371 4.138575 4.130126 6.948939 4.152137 5.186640 5.168773 3.486949 6.477488 6.465880 2.168821 4.627380 5.018997 4.984408 7.711068 7.689730 2.613376 1.103802 4.855874 4.024624 6.648467 6.611407 7.261289 7.745220 8.782518 3.603325 7.947705 5.604739 8.584112 7.687284 8.035083 8.579973 7.972517 7.681902 2.319966 1.791763 0.000000 4.646905 5.874560 2.405434 3.809012 5.810348 3.031171 3.756689 4.308688 2.902519 5.125484 5.537306 2.170681 4.231550 3.373336 4.473878 6.267738 6.911283 3.266022 1.105269 4.888938 4.497681 5.023770 6.527199 5.538133 7.490788 8.427767 2.320002 6.818750 5.002833 7.216842 6.295877 6.447965 7.708249 7.174479 7.148614 3.478390 1.784251 1.792479 0.000000 6.469587 6.438629 6.234399 6.295685 5.226153 4.732725 5.114626 5.123245 3.461473 5.274015 5.283504 3.957045 2.179722 5.830851 5.847082 6.075838 6.090193 3.438010 5.474432 1.096176 2.183664 7.497792 7.511225 8.803464 8.817719 9.960322 5.586129 5.674732 2.497070 6.356475 5.753988 7.062384 6.422107 7.052746 5.739470 4.343051 5.972016 5.930278 5.965133 0.000000 7.361074 7.306864 6.432117 6.482764 7.012920 5.490042 6.190184 6.187283 3.942602 6.837024 6.836195 3.464634 3.434192 6.521833 6.519353 7.794852 7.791069 2.178499 4.716596 2.183534 1.096242 8.061130 8.050775 9.318662 9.470321 10.679050 5.947711 7.684436 4.337396 8.322755 7.423315 8.619911 8.366403 8.579010 7.403099 2.500095 5.397583 4.688683 5.387481 2.523983 0.000000 2.121324 8.682787 2.396819 7.282613 6.183760 4.945457 4.001097 6.363784 5.201001 4.816287 6.872026 5.384418 5.821935 2.572797 7.356784 4.824864 8.355940 6.141901 5.344125 6.535143 6.680442 1.103870 9.785613 2.187041 10.521260 11.273684 4.827070 6.867769 6.054995 5.907202 4.370265 4.593317 8.650794 8.804740 8.962780 6.594648 6.041727 5.907102 4.396812 7.228867 7.462623 0.000000 2.054567 9.388218 3.724838 8.355475 6.165716 5.761140 4.454372 6.988442 6.146666 4.768172 7.153803 6.649283 6.472660 3.287412 8.188267 4.207326 8.532608 7.382481 6.847620 7.232471 7.659286 1.102519 10.632906 2.197208 11.281968 11.965545 5.883907 6.613972 6.420040 5.162093 3.607154 3.837766 8.597392 9.040789 9.237748 7.981785 7.477831 7.518666 5.970583 7.725342 8.428458 1.809864 0.000000 9.319224 2.083335 8.211132 3.517686 6.223024 5.623247 6.921866 4.401394 5.879322 7.161230 4.828622 6.272169 6.228671 8.098355 3.190470 8.575486 4.398131 6.937899 6.472750 6.907784 7.240213 10.545714 1.103463 10.934927 2.128907 3.254819 5.740193 6.726099 6.280196 8.694301 9.243051 9.089504 5.391049 4.071644 3.804403 7.488742 5.609425 7.072579 7.182438 7.431347 7.976500 10.510155 11.341855 0.000000 8.506679 2.119722 7.089117 2.194520 6.139144 4.859918 6.244315 3.932750 5.261786 6.779579 4.787128 5.428754 6.004380 7.196378 2.472808 8.254387 4.844593 6.290927 5.247891 6.798602 6.927060 9.580660 1.106049 9.835902 2.132664 3.264512 4.649172 6.844285 6.243377 8.584113 8.902335 8.621279 5.935588 4.450581 4.579665 6.726112 4.246736 5.822558 5.882405 7.545923 7.751774 9.468582 10.480722 1.808273 0.000000 3.447835 10.024109 4.086527 8.679193 7.475428 6.622737 5.546604 7.827540 7.295330 6.130680 8.216464 7.560290 8.025238 4.198883 8.762829 5.827316 9.588256 8.496708 7.235074 8.914114 9.131241 2.171710 11.068662 1.106188 11.522087 12.055036 6.329511 8.034673 8.101065 6.814481 5.609393 5.123444 9.791733 9.836238 10.385952 8.917066 7.708363 7.820545 6.171357 9.605695 9.963631 2.547320 2.540752 11.937557 10.776444 0.000000 2.734816 9.077024 3.990739 8.082673 6.225991 5.940474 4.682279 6.905762 6.870521 4.960132 7.062208 7.448737 7.505000 3.639138 7.949260 4.496010 8.317815 8.521128 7.286662 8.573562 9.039705 2.186308 10.209679 1.104164 10.549158 11.007063 5.799983 6.665482 7.363465 5.387331 4.506438 3.617024 8.406868 8.532308 9.208785 9.124899 7.599598 8.074119 6.310260 9.200661 9.966096 3.106677 2.551146 11.085142 10.076492 1.790252 0.000000 2.797952 8.388221 2.819714 7.010344 6.275072 5.186723 4.283964 6.311532 6.060178 5.034238 6.813438 6.362415 6.966040 3.035901 7.131884 5.097792 8.174702 7.480857 5.918934 8.001327 8.231688 2.179893 9.368767 1.102642 9.780907 10.303203 4.763857 6.946355 7.063615 6.124016 5.145417 4.434066 8.497085 8.325485 8.968585 7.946609 6.222992 6.617027 4.871500 8.792322 9.164580 2.511306 3.108647 10.274262 9.063352 1.788934 1.796500 0.000000 10.641703 4.540569 9.764790 5.714673 7.779869 7.718452 8.594067 6.451784 8.688698 8.659752 6.587700 9.234922 9.316716 9.613733 5.459980 9.809374 5.918024 10.298315 8.990696 10.373154 10.830907 11.764146 3.774816 11.616712 2.307547 1.074888 7.546472 8.095481 9.142380 9.840641 10.765575 9.907201 6.611007 4.893146 6.003275 10.858013 7.971440 9.719008 9.295034 10.972368 11.735859 11.988192 12.623672 4.287507 4.294912 12.592100 11.492279 10.844716 0.000000 C21H23NO4 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 0 330.22899999999976 AuxInfo=1/0/N:26,24,19,16,17,25,22,21,20,18,13,23,12,10,11,9,7,8,6,14,15,5,3,4,1,2/CRV:1.2,6.2,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:49OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCC2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s7;s5s8;s9;s9;s1s3s7;s2s4s8;s10;s11;s12;s12;s13;s18s20;s1;s2;s22;s23;s25;s6;s5;s13;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2534314 0.1392782 0.1188530 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= 20503 NPrTT= 104811 LenC2= 17553 LenP2D= 53766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.59089402849 -1167.72741786680 -0.136523838312 -1167.69872762384 0.028690242955 -1167.38553087990 0.313196743947 -1168.09196401381 -0.706433133912 -1168.10785416446 -0.015890150657 -1168.11261084653 -0.004756682067 -1168.11325698995 -0.000646143420 -1168.11339363600 -0.000136646047 -1168.11340973709 -0.000016101087 -1168.11338325182 0.000026485265 -1168.11338570330 -0.000002451475 -1168.11338342362 0.000002279674 -1168.11338878561 -0.000005361989 -1168.11338921195 -0.000000426334 -1168.11338922784 -0.000000015896 -1168.11338922885 -0.000000001006 -1168.11338922902 -0.000000000177 -1168.11338922908 -0.000000000058 -1168.11338923 19 1.162273322914e+03 -7.388785762187e+03 2.726380508024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.81D+02 1.51D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.40D+02 2.46D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.02D+00 9.87D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.52D-04 1.82D-03. 96 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.31D-08 1.81D-05. 11 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 7.25D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.82D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.649 12.018 256.875 2.373 -17.813 229.773 425.234 31.569 482.138 2.367 -98.361 515.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11151.900S 2017-11-30T07:41:54.000+01:00 -18.79982 -18.79237 -18.74944 -18.74261 -14.05961 -10.02049 -10.01559 -9.97584 -9.97432 -9.97258 -9.94943 -9.92266 -9.91890 -9.91759 -9.91364 -9.91180 -9.91042 -9.90954 -9.89622 -9.89542 -9.88931 -9.88883 -9.88845 -9.88776 -9.88382 -9.85489 -0.99508 -0.98981 -0.91932 -0.91183 -0.90703 -0.76940 -0.75487 -0.74236 -0.71491 -0.69459 -0.67935 -0.67385 -0.66193 -0.65553 -0.64117 -0.60381 -0.59375 -0.58773 -0.57917 -0.54967 -0.52126 -0.50694 -0.49914 -0.48570 -0.47930 -0.47393 -0.45251 -0.43926 -0.43839 -0.42732 -0.42565 -0.41560 -0.40739 -0.40289 -0.39935 -0.38854 -0.38505 -0.38472 -0.38122 -0.37828 -0.37159 -0.36486 -0.36070 -0.35812 -0.34767 -0.34238 -0.34069 -0.33392 -0.32884 -0.32704 -0.32086 -0.31432 -0.31149 -0.30351 -0.28997 -0.28348 -0.27989 -0.27536 -0.26033 -0.25012 -0.24408 -0.24181 -0.23607 -0.22420 -0.21694 -0.20276 -0.19526 -0.18325 -0.08929 -0.04569 -0.02529 -0.02175 -0.01514 0.00497 0.03236 0.03623 0.04013 0.06054 0.08276 0.08812 0.08896 0.09709 0.09954 0.10504 0.10640 0.10805 0.11121 0.11970 0.13475 0.13756 0.13910 0.14218 0.14462 0.15176 0.15537 0.15638 0.15887 0.16173 0.16670 0.16857 0.17041 0.17322 0.17695 0.18204 0.19355 0.19523 0.20175 0.20442 0.20504 0.20789 0.21266 0.21615 0.21888 0.22021 0.22862 0.23041 0.23921 0.24405 0.24849 0.25035 0.25356 0.25753 0.25890 0.26846 0.27353 0.27864 0.28396 0.29019 0.29208 0.29325 0.30257 0.30513 0.30780 0.31680 0.32169 0.32617 0.32878 0.33438 0.34208 0.34339 0.34954 0.35552 0.36845 0.37576 0.37876 0.38153 0.38965 0.39332 0.39569 0.39953 0.40503 0.40842 0.41652 0.41755 0.42619 0.42816 0.43254 0.44097 0.44450 0.44567 0.46330 0.47113 0.47983 0.48350 0.48754 0.50506 0.51143 0.51326 0.52114 0.52451 0.53497 0.53743 0.54149 0.55662 0.56224 0.57006 0.57347 0.57743 0.58466 0.60552 0.61159 0.64195 0.65899 0.66137 0.68953 0.69294 0.71509 0.73335 0.74528 0.75042 0.76582 0.76863 0.78704 0.79524 0.80795 0.81524 0.83070 0.83244 0.84884 0.85502 0.86379 0.87773 0.88239 0.89654 0.89832 0.91367 0.92326 0.92921 0.94458 0.94779 0.96376 0.97200 0.97973 0.98725 1.02655 1.03342 1.03909 1.04682 1.06494 1.07268 1.07435 1.08377 1.08753 1.09350 1.10512 1.10834 1.11396 1.12319 1.12662 1.13885 1.16185 1.17202 1.18154 1.19033 1.20190 1.21838 1.24509 1.26295 1.26681 1.28504 1.30564 1.31978 1.33457 1.35389 1.37587 1.38275 1.39769 1.45073 1.50261 1.55262 1.70030 1.74525 1.77460 1.78167 22.30209 22.35260 22.42518 22.43046 22.49826 22.57928 22.58703 22.59631 22.60030 22.60289 22.62114 22.62911 22.64159 22.68777 22.70371 22.71923 22.72611 22.73074 22.74653 22.76292 22.82310 31.50249 41.52025 41.54135 41.57796 41.58754 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 49 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.300640 -0.297916 -0.271712 -0.272519 -0.463400 -0.428508 0.125133 0.123935 0.400601 0.227414 0.226935 0.265439 -0.377402 0.138264 0.145419 -0.762840 -0.760524 -0.403117 -0.900445 -0.262047 -0.249919 -0.255469 -0.378697 -0.667562 0.240042 -0.483611 0.301996 0.288785 0.226695 0.189740 0.269027 0.263450 0.189229 0.273435 0.266590 0.227358 0.278447 0.210196 0.279949 0.217754 0.220831 0.238739 0.214784 0.244201 0.274687 0.215268 0.217803 0.256009 0.278174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.300640 -0.297916 -0.271712 -0.272519 -0.174615 -0.126512 0.125133 0.123935 0.400601 0.227414 0.226935 0.265439 -0.150708 0.138264 0.145419 -0.040623 -0.031270 -0.175758 -0.131853 -0.044293 -0.029088 0.198054 0.140192 0.021518 0.240042 -0.205438 0.00000 1.64711937e-01 -1.71210572e+00 1.75444502e+00 2.88649228e+02 1.20182427e+01 2.56874824e+02 2.37345950e+00 -1.78133663e+01 2.29773085e+02 -10.8002 -6.7062 -4.7705 -0.0008 -0.0005 -0.0002 8.8489 17.0640 28.0578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3298 16.5504 27.9414 38.3575 48.3065 57.9620 64.7673 65.9626 84.8546 93.8712 101.2883 118.3258 125.1472 135.0060 158.3402 177.0418 201.1442 206.0676 213.5844 223.7251 225.9495 239.8027 257.3152 299.4776 305.1064 315.2424 322.8038 326.5461 341.0388 351.3653 374.4383 415.4878 429.7361 452.5785 459.0920 511.3428 518.9413 536.5668 562.3194 579.6632 592.9251 600.2889 602.4139 626.9851 640.5988 651.0129 676.8250 702.1633 721.9230 731.2149 734.9851 740.9982 750.1796 783.3947 796.9099 811.0873 818.7794 843.2546 863.6834 879.0689 939.9630 963.2012 971.7788 974.2892 980.8066 985.7756 998.9536 1005.5212 1024.1364 1032.5717 1034.5355 1040.4175 1051.4899 1062.7282 1093.6301 1094.4665 1105.2411 1143.6071 1151.0715 1172.4390 1178.4411 1209.9653 1215.4331 1227.3349 1232.7919 1272.4365 1277.8171 1296.0982 1310.3949 1317.5712 1325.2831 1344.0455 1359.1035 1380.1488 1384.8248 1404.9580 1405.3868 1410.9030 1432.9313 1443.2366 1445.2746 1451.6627 1454.9199 1461.1754 1465.4605 1473.1032 1473.6335 1476.6555 1477.3321 1484.5724 1501.1160 1579.7640 1582.8014 1589.8635 1611.4276 1628.4638 1648.1647 2145.7016 2979.1445 2989.9203 2990.8584 2992.1505 3005.6388 3027.3704 3063.9891 3067.7044 3073.2197 3081.4670 3082.9793 3086.3869 3089.7287 3090.6614 3103.4090 3105.5905 3112.0515 3115.6126 3119.6762 3134.4606 3154.7009 3426.2732 3551.2036 4.0875 4.1186 4.6106 3.5269 5.2805 4.8008 3.5990 5.6132 2.7794 5.1426 3.1983 2.3717 1.6229 1.1216 3.0858 3.0482 4.2748 3.4212 4.7211 1.1463 1.4681 3.7200 3.3829 5.5616 3.6341 3.4396 3.1064 3.5326 3.7197 4.0206 5.2081 3.5796 3.4329 2.9655 5.5030 4.3314 5.1110 5.3247 4.9900 2.3525 5.4043 3.9473 1.8967 1.2310 4.0793 4.8691 1.2598 7.8703 5.2993 3.9471 2.4962 2.8703 2.4242 2.7532 5.5279 1.4871 4.4675 3.7497 1.4507 5.1520 1.4053 3.7327 4.2267 1.7354 1.3232 3.4287 1.6775 2.2308 2.6716 2.0132 1.5076 1.5411 2.1561 1.5378 2.2203 2.3913 4.2106 2.9407 1.7294 1.0912 2.2167 2.1692 2.5413 1.0881 4.9889 1.5922 1.1157 2.1506 1.9184 1.5046 2.1624 1.9516 1.5715 3.3927 1.2366 1.2683 1.2270 1.1715 2.1203 1.0448 1.0471 1.1265 1.1111 1.0622 1.6179 1.0925 1.0868 1.2206 2.4682 1.0513 1.1012 8.4606 6.4769 9.5067 5.9798 3.9272 9.2205 6.0166 1.0359 1.0361 1.0402 1.0400 1.0572 1.0585 1.0834 1.0980 1.1037 1.0996 1.0985 1.0966 1.0967 1.1027 1.0974 1.0970 1.0844 1.1055 1.0883 1.0938 1.1008 1.1597 1.0772 0.0001 0.0007 0.0021 0.0031 0.0073 0.0095 0.0089 0.0144 0.0118 0.0267 0.0193 0.0196 0.0150 0.0120 0.0456 0.0563 0.1019 0.0856 0.1269 0.0338 0.0442 0.1260 0.1320 0.2939 0.1993 0.2014 0.1907 0.2219 0.2549 0.2925 0.4302 0.3641 0.3735 0.3579 0.6834 0.6673 0.8110 0.9032 0.9297 0.4657 1.1194 0.8380 0.4055 0.2851 0.9863 1.2158 0.3400 2.2862 1.6272 1.2434 0.7945 0.9286 0.8038 0.9955 2.0684 0.5764 1.7646 1.5709 0.6376 2.3457 0.7316 2.0404 2.3517 0.9705 0.7500 1.9630 0.9863 1.3289 1.6510 1.2646 0.9507 0.9829 1.4045 1.0233 1.5646 1.6877 3.0304 2.2660 1.3500 0.8838 1.8137 1.8711 2.2119 0.9657 4.4672 1.5189 1.0734 2.1286 1.9409 1.5389 2.2377 2.0771 1.7103 3.8076 1.3972 1.4750 1.4279 1.3740 2.5650 1.2823 1.2887 1.3987 1.3858 1.3361 2.0471 1.3968 1.3906 1.5682 3.1739 1.3652 1.4620 12.4405 9.5603 14.1580 9.1486 6.1361 14.7572 16.3207 5.4171 5.4573 5.4821 5.4861 5.6268 5.7160 5.9923 6.0878 6.1418 6.1518 6.1517 6.1546 6.1686 6.2059 6.2270 6.2339 6.1879 6.3224 6.2407 6.3313 6.4545 8.0212 8.0037 0.1756 0.2296 0.0948 0.0933 0.3912 1.9349 0.9529 4.7942 0.5388 0.3487 0.5479 1.3830 0.1014 0.2224 0.1461 2.8720 0.9496 2.2538 4.1479 0.3936 0.8400 2.0297 0.9500 1.3140 6.4792 3.9362 4.7647 40.1924 2.8190 0.4346 7.0833 4.9689 4.4692 3.8382 5.6463 13.1750 2.6715 16.0572 1.7384 18.4682 4.0810 2.1262 38.4895 73.5566 3.9948 5.7069 60.0286 25.4100 0.4605 0.8956 1.8554 29.1643 92.0696 1.4836 1.5801 1.1683 7.7571 10.8065 1.9361 57.8536 0.5786 82.5119 322.8326 74.3974 0.8013 15.2447 1.2401 180.0782 69.4593 63.6110 7.0395 20.6543 9.4083 21.3877 45.6227 16.5121 195.9949 14.9127 33.0314 1.8098 0.7841 563.4092 15.5002 2.3618 34.6106 2.4604 2.9484 54.9339 15.5227 1.4587 17.7659 30.8201 4.3979 5.0289 28.3816 39.0549 132.9425 14.5707 1.1193 3.0757 26.8723 58.0460 53.0630 10.7125 255.2558 28.7642 1.8858 179.6400 17.8202 15.7697 27.1869 68.5293 1.1909 136.9331 14.2668 60.7073 279.9972 0.5548 27.4428 26.8624 17.6180 45.6584 46.0640 38.7998 1.4373 0.1232 8.1554 20.7354 36.7781 17.1264 19.6315 6.2032 3.5525 5.6838 6.4110 32.2288 7.5020 39.3994 39.2688 69.2616 40.2706 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.10 0.05 -0.01 0.02 0.01 -0.01 -0.04 -0.04 -0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.01 -0.03 -0.03 0.00 -0.02 -0.03 -0.01 -0.03 -0.03 -0.01 -0.03 -0.03 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 -0.03 -0.03 -0.01 -0.04 -0.03 0.01 0.01 -0.01 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