Gaussian 09 GINC-KIMIK2019 CBGUSER 000281678 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30800.inp" -scrdir="/scratch/" chk=000281678.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 14 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 19 23 20 24 21 25 9 10 27 8 9 13 10 11 14 12 26 17 18 15 28 16 29 16 30 20 31 19 32 21 21 33 34 35 36 37 38 39 40 41 42 43 44 1.3806 1.4467 1.2058 1.3807 1.4538 1.3669 1.4517 1.3929 1.4597 1.4254 1.427 1.0068 1.4746 1.4314 1.3861 1.517 1.3361 1.3923 1.4779 1.0975 1.3942 1.4019 1.4087 1.0841 1.3979 1.0871 1.4078 1.0894 1.4114 1.0883 1.4005 1.0873 1.414 1.4117 1.0985 1.0936 1.0936 1.0936 1.0953 1.0963 1.0931 1.0959 1.096 1.0935 1.0955 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 20 21 9 9 10 8 8 9 7 7 10 6 6 7 2 2 6 8 8 12 11 11 17 7 7 15 9 9 16 1 1 13 14 14 15 12 12 20 12 12 19 3 3 18 4 4 17 5 5 19 1 1 1 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 3 4 5 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 17 17 17 18 18 18 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 25 25 25 25 25 25 22 23 24 25 10 27 27 9 13 13 10 11 11 7 14 14 6 8 8 12 26 26 17 18 18 15 28 28 16 29 29 13 16 16 15 30 30 20 31 31 19 32 32 18 21 21 17 21 21 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.8839 116.4053 118.8921 112.211 110.614 124.1321 125.2537 108.2154 131.3223 120.4623 106.1175 127.5922 126.2901 108.8887 129.2481 121.8632 122.4807 131.3549 106.1644 125.0484 120.7977 114.1538 119.6294 119.1362 121.1697 117.0763 121.0432 121.8804 117.8437 121.5625 120.5938 125.0164 112.2728 122.7108 120.0436 120.847 119.1094 119.4605 121.6846 118.827 119.0219 121.6035 119.3586 114.3846 124.2515 121.218 111.9476 127.5473 120.4973 121.2092 120.2625 118.5127 101.6496 110.4359 110.4338 110.8728 110.8742 112.1099 108.4106 102.0199 111.6863 111.4808 111.1283 111.7462 109.4187 110.6826 101.6544 110.8992 111.8317 111.9908 102.3145 109.9104 109.9529 111.7636 111.8374 110.7542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 22 22 15 15 15 23 23 19 19 19 24 24 20 20 20 25 25 21 21 21 10 10 27 27 9 9 27 27 9 9 13 13 8 8 13 13 8 8 9 9 7 7 11 11 7 7 10 10 6 6 7 7 8 8 26 26 11 11 18 18 11 11 17 17 7 7 28 28 9 9 29 29 1 1 13 13 12 12 31 31 12 12 32 32 3 3 18 18 4 4 17 17 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 22 22 22 19 19 23 23 23 20 20 24 24 24 21 21 25 25 25 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 13 16 33 34 35 18 21 36 37 38 17 21 39 40 41 19 20 42 43 44 7 14 7 14 2 8 2 8 10 11 10 11 6 14 6 14 15 28 15 28 2 6 2 6 12 26 12 26 16 29 16 29 17 18 17 18 20 31 20 31 19 32 19 32 1 16 1 16 15 30 15 30 14 30 14 30 4 21 4 21 3 21 3 21 5 20 5 20 5 19 5 19 -0.0538 179.9497 -179.9712 -62.2581 62.3151 134.6488 -49.708 -72.7414 169.5182 50.0246 -177.8857 1.0954 -71.6246 50.8811 169.9949 -75.1092 106.3461 179.5124 60.6501 -61.521 -0.0285 179.9873 -179.8734 0.1424 -179.9156 0.047 -0.0728 179.8898 0.0311 179.8801 179.9987 -0.1524 -0.0032 179.9824 -179.975 0.0106 -179.9711 0.0243 -0.0068 179.9885 179.9108 -0.0472 0.0592 -179.8987 179.9795 -0.1619 -0.2005 179.6581 179.9765 -0.0223 -0.006 179.9952 -85.9235 96.9667 94.2096 -82.9002 179.9739 1.9189 -2.9766 178.9684 179.6577 -1.8061 2.5939 -178.8699 -179.9971 -0.001 0.0076 -179.9963 -0.0019 179.9999 179.9969 -0.0013 -179.9979 0.0003 0.0055 -179.9962 179.3814 0.319 -2.5078 178.4297 176.2416 0.4523 -2.328 -178.1173 3.0662 -178.3644 178.4256 -3.005 2.2863 -176.2972 -178.8105 2.606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14150 LenP2D= 43811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.98D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00515 0.00608 0.00670 0.00894 0.01074 0.01140 0.01325 0.01448 0.01585 0.01666 0.01714 0.01780 0.01809 0.01940 0.01952 0.01976 0.02018 0.02028 0.02046 0.02062 0.02096 0.02135 0.02139 0.02150 0.02169 0.02216 0.02505 0.02663 0.02895 0.03590 0.03665 0.06061 0.09899 0.09979 0.10103 0.10165 0.10590 0.10610 0.10798 0.10948 0.14787 0.15117 0.15574 0.15775 0.15936 0.15998 0.16000 0.16000 0.16003 0.16016 0.16033 0.16066 0.16070 0.16094 0.16177 0.16335 0.16498 0.16731 0.17652 0.20678 0.21907 0.22444 0.23245 0.23494 0.23714 0.24056 0.24343 0.24675 0.24739 0.24923 0.25031 0.25176 0.25249 0.26039 0.27042 0.28088 0.29395 0.30964 0.33550 0.33553 0.33803 0.33887 0.33997 0.34156 0.34167 0.34215 0.34229 0.34360 0.34401 0.34419 0.34443 0.34478 0.34888 0.35027 0.35147 0.35170 0.35498 0.35689 0.36485 0.36963 0.37304 0.38117 0.38392 0.38979 0.39754 0.40357 0.40747 0.42133 0.43044 0.43876 0.44359 0.45113 0.45677 0.46162 0.46513 0.46740 0.46805 0.47361 0.49339 0.50746 0.55868 0.58819 0.73506 0.90369 0.97898 RFO step: Lambda=-2.69520466D-07. 1 2 3 0.00169123 0.00000180 0.00000000 0.00000102 0.00000037 0.00000037 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 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 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 2.66230 2.76316 2.39541 2.67569 2.80022 2.65650 2.79533 2.66637 2.80899 2.67233 2.65955 1.92536 2.79385 2.69119 2.67010 2.86227 2.61310 2.65729 2.76238 2.08291 2.69582 2.70309 2.67868 2.06767 2.66698 2.06883 2.68464 2.06721 2.66263 2.06856 2.65016 2.07036 2.69468 2.69668 2.07861 2.09422 2.09414 2.09112 2.07987 2.08751 2.08427 2.09233 2.07962 2.07962 2.08710 2.08801 2.04845 2.00281 2.03847 1.98985 1.95554 2.20030 2.12734 1.88762 2.30237 2.09319 1.84857 2.15842 2.27617 1.88957 2.26635 2.12727 2.15295 2.28676 1.84347 2.35345 1.97705 1.95268 2.19088 2.02467 2.06758 2.06688 2.10465 2.11166 2.05993 2.12489 2.09837 2.17089 2.00053 2.11176 2.10733 2.11371 2.06214 2.10321 2.09979 2.08004 2.11317 2.11081 2.05920 2.06493 2.11605 2.10017 2.04570 2.12750 2.10603 2.11952 2.08922 2.07443 1.83650 1.94482 1.94499 1.91226 1.91234 1.91147 1.92067 1.83854 1.93760 1.91816 1.91873 1.92882 1.93776 1.91961 1.83222 1.92666 1.93114 1.91438 1.83945 1.92732 1.91366 1.93213 1.92282 1.92670 0.00118 -3.14003 3.14054 -1.07160 1.06933 2.07577 -1.13428 -1.10183 3.11462 1.02638 -2.20724 1.02932 -1.03981 1.09782 -3.12714 -1.16924 1.97757 3.10385 1.01658 -1.11015 -0.00215 3.13944 -3.13880 0.00279 3.14135 0.00240 -0.00495 3.13928 0.00050 -3.13395 -3.14009 0.00865 0.00092 -3.14066 -3.14154 0.00006 3.14093 0.00080 0.00044 -3.13969 -3.14039 -0.00172 -0.00660 3.13207 -3.13952 0.00472 0.01110 -3.12785 3.14108 -0.00054 -0.00052 3.14105 0.01472 -3.11548 -3.12949 0.02349 3.12208 -0.00138 -0.03116 3.12856 -3.13061 0.01380 0.02153 -3.11725 3.14152 -0.00048 -0.00155 3.13963 0.00047 3.14145 -3.14110 -0.00011 3.14125 0.00025 0.00003 -3.14097 -3.05344 -0.00558 0.07023 3.11808 3.09883 0.02505 -0.04550 -3.11928 0.01361 -3.13316 3.08537 -0.06140 -0.05145 3.09523 -3.09483 0.05184 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00007 0.00000 0.00008 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00009 0.00000 -0.00003 0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00021 0.00010 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00007 0.00002 -0.00009 0.00000 0.00007 -0.00007 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00010 -0.00012 0.00002 0.00002 0.00007 -0.00009 0.00012 -0.00016 0.00007 -0.00013 0.00016 -0.00005 0.00019 -0.00013 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00011 0.00016 -0.00011 0.00000 -0.00018 0.00005 0.00008 -0.00008 -0.00015 0.00019 -0.00032 0.00025 0.00001 0.00004 -0.00010 0.00002 0.00003 0.00000 -0.00007 0.00000 -0.00008 -0.00008 -0.00008 -0.00130 -0.00074 0.00114 0.00100 0.00091 -0.00008 0.00011 0.00073 0.00098 0.00116 0.00099 0.00115 -0.00122 -0.00127 -0.00123 0.00026 0.00027 -0.00016 -0.00015 -0.00028 -0.00038 0.00012 0.00002 -0.00019 0.00003 -0.00008 0.00014 -0.00003 -0.00003 -0.00012 -0.00013 0.00000 0.00002 0.00012 0.00014 0.00023 0.00034 -0.00001 0.00010 0.00003 -0.00029 0.00031 -0.00001 0.00005 0.00002 0.00006 0.00002 -0.00029 -0.00016 0.00003 0.00016 0.00036 0.00002 0.00023 -0.00011 -0.00015 -0.00039 -0.00003 -0.00027 0.00003 -0.00004 0.00001 -0.00007 0.00002 -0.00001 0.00005 0.00002 -0.00010 -0.00007 -0.00003 0.00000 -0.00002 -0.00020 0.00031 0.00013 0.00036 -0.00020 0.00059 0.00003 -0.00020 -0.00035 0.00038 0.00023 -0.00038 -0.00023 -0.00018 -0.00004 -0.00002 -0.00002 -0.00001 0.00010 0.00013 -0.00027 0.00015 -0.00004 0.00032 -0.00002 0.00017 -0.00003 0.00005 0.00005 -0.00002 0.00004 0.00011 0.00002 -0.00009 -0.00003 0.00002 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00011 0.00000 -0.00009 0.00029 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00009 -0.00002 -0.00002 -0.00010 0.00000 -0.00007 -0.00040 0.00055 0.00047 0.00000 -0.00007 0.00007 -0.00003 0.00004 -0.00001 0.00004 0.00005 -0.00009 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00007 -0.00009 0.00002 0.00005 -0.00007 -0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00020 0.00012 0.00011 0.00004 -0.00015 0.00013 -0.00008 0.00000 0.00002 0.00003 -0.00002 0.00045 -0.00039 -0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00013 0.00014 -0.00014 0.00008 -0.00028 0.00010 -0.00013 0.00000 -0.00020 0.00013 -0.00004 0.00024 -0.00007 0.00005 -0.00023 0.00010 0.00008 0.00006 -0.00011 -0.00010 -0.00007 -0.00005 -0.00009 -0.00186 -0.00108 0.00302 0.00278 0.00266 0.00120 0.00093 -0.00027 -0.00019 -0.00003 0.00229 0.00321 -0.00208 -0.00218 -0.00214 0.00030 0.00044 -0.00007 0.00007 -0.00029 -0.00040 0.00007 -0.00005 -0.00018 -0.00093 -0.00041 -0.00116 -0.00006 -0.00018 0.00014 0.00001 0.00019 0.00006 -0.00006 -0.00020 0.00022 0.00035 0.00104 0.00117 0.00021 -0.00009 -0.00074 -0.00104 -0.00012 -0.00021 0.00004 -0.00005 -0.00065 -0.00044 -0.00036 -0.00014 0.00013 0.00011 -0.00008 -0.00011 -0.00004 -0.00019 0.00016 0.00001 0.00007 0.00006 0.00020 0.00019 -0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00015 0.00012 -0.00013 0.00014 0.00050 -0.00027 0.00065 -0.00012 0.00041 -0.00050 0.00121 0.00030 -0.00084 0.00005 -0.00112 -0.00023 2.66227 2.76315 2.39540 2.67580 2.80035 2.65623 2.79547 2.66633 2.80931 2.67231 2.65972 1.92534 2.79390 2.69124 2.67009 2.86231 2.61321 2.65731 2.76229 2.08289 2.69584 2.70303 2.67867 2.06769 2.66698 2.06883 2.68463 2.06721 2.66262 2.06857 2.65027 2.07036 2.69459 2.69697 2.07861 2.09423 2.09414 2.09112 2.07985 2.08757 2.08427 2.09225 2.07960 2.07960 2.08700 2.08801 2.04838 2.00240 2.03903 1.99032 1.95554 2.20023 2.12740 1.88759 2.30241 2.09318 1.84862 2.15847 2.27608 1.88960 2.26632 2.12726 2.15297 2.28679 1.84342 2.35343 1.97707 1.95268 2.19090 2.02474 2.06749 2.06691 2.10469 2.11159 2.05992 2.12491 2.09835 2.17085 2.00058 2.11175 2.10735 2.11370 2.06214 2.10329 2.09959 2.08016 2.11328 2.11085 2.05905 2.06505 2.11597 2.10017 2.04571 2.12752 2.10601 2.11997 2.08883 2.07437 1.83651 1.94485 1.94497 1.91226 1.91236 1.91142 1.92080 1.83868 1.93745 1.91824 1.91844 1.92892 1.93763 1.91961 1.83201 1.92679 1.93110 1.91462 1.83939 1.92737 1.91343 1.93223 1.92290 1.92676 0.00107 -3.14013 3.14047 -1.07166 1.06923 2.07391 -1.13537 -1.09881 3.11740 1.02903 -2.20604 1.03025 -1.04007 1.09763 -3.12716 -1.16694 1.98078 3.10177 1.01440 -1.11230 -0.00185 3.13988 -3.13887 0.00285 3.14106 0.00199 -0.00488 3.13923 0.00032 -3.13488 -3.14050 0.00748 0.00086 -3.14085 -3.14139 0.00008 3.14112 0.00086 0.00038 -3.13988 -3.14017 -0.00137 -0.00556 3.13324 -3.13931 0.00463 0.01036 -3.12889 3.14096 -0.00074 -0.00048 3.14100 0.01406 -3.11592 -3.12985 0.02335 3.12221 -0.00127 -0.03124 3.12845 -3.13065 0.01361 0.02169 -3.11724 3.14158 -0.00042 -0.00135 3.13983 0.00043 3.14138 -3.14105 -0.00011 3.14123 0.00027 0.00002 -3.14094 -3.05359 -0.00546 0.07010 3.11823 3.09933 0.02478 -0.04485 -3.11940 0.01402 -3.13365 3.08658 -0.06110 -0.05228 3.09528 -3.09595 0.05161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000027 0.008314 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.436829e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 19 23 20 24 21 25 9 10 27 8 9 13 10 11 14 12 26 17 18 15 28 16 29 16 30 20 31 19 32 21 21 33 34 35 36 37 38 39 40 41 42 43 44 1.4088 1.4622 1.2676 1.4159 1.4818 1.4058 1.4792 1.411 1.4865 1.4141 1.4074 1.0189 1.4784 1.4241 1.413 1.5146 1.3828 1.4062 1.4618 1.1022 1.4266 1.4304 1.4175 1.0942 1.4113 1.0948 1.4207 1.0939 1.409 1.0946 1.4024 1.0956 1.426 1.427 1.1 1.1082 1.1082 1.1066 1.1006 1.1047 1.1029 1.1072 1.1005 1.1005 1.1044 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 19 20 21 9 9 10 8 8 9 7 7 10 6 6 7 2 2 6 8 8 12 11 11 17 7 7 15 9 9 16 1 1 13 14 14 15 12 12 20 12 12 19 3 3 18 4 4 17 5 5 19 1 1 1 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 3 4 5 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 17 17 17 18 18 18 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 25 25 25 25 25 25 22 23 24 25 10 27 27 9 13 13 10 11 11 7 14 14 6 8 8 12 26 26 17 18 18 15 28 28 16 29 29 13 16 16 15 30 30 20 31 31 19 32 32 18 21 21 17 21 21 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.3675 114.7523 116.7959 114.0098 112.0442 126.0678 121.8874 108.1527 131.9161 119.9312 105.9153 123.6681 130.4151 108.2643 129.8522 121.8835 123.3548 131.0216 105.6233 134.8428 113.2768 111.8803 125.5281 116.005 118.4638 118.4237 120.5873 120.989 118.0253 121.7472 120.2275 124.383 114.6219 120.995 120.7414 121.1066 118.1521 120.5053 120.3089 119.1777 121.0758 120.9404 117.9836 118.3116 121.2405 120.3308 117.2097 121.8965 120.6669 121.4397 119.7037 118.8559 105.2237 111.4297 111.4395 109.5646 109.5692 109.5189 110.0464 105.3404 111.0162 109.9025 109.9348 110.5134 111.0255 109.9858 104.9782 110.3895 110.6464 109.6857 105.3929 110.4271 109.6446 110.703 110.1697 110.3915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 22 22 15 15 15 23 23 19 19 19 24 24 20 20 20 25 25 21 21 21 10 10 27 27 9 9 27 27 9 9 13 13 8 8 13 13 8 8 9 9 7 7 11 11 7 7 10 10 6 6 7 7 8 8 26 26 11 11 18 18 11 11 17 17 7 7 28 28 9 9 29 29 1 1 13 13 12 12 31 31 12 12 32 32 3 3 18 18 4 4 17 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 22 22 22 19 19 23 23 23 20 20 24 24 24 21 21 25 25 25 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 13 16 33 34 35 18 21 36 37 38 17 21 39 40 41 19 20 42 43 44 7 14 7 14 2 8 2 8 10 11 10 11 6 14 6 14 15 28 15 28 2 6 2 6 12 26 12 26 16 29 16 29 17 18 17 18 20 31 20 31 19 32 19 32 1 16 1 16 15 30 15 30 14 30 14 30 4 21 4 21 3 21 3 21 5 20 5 20 5 19 5 0.0674 -179.9105 179.94 -61.3984 61.2678 118.9331 -64.9896 -63.1302 178.4544 58.807 -126.4654 58.976 -59.5765 62.9006 -179.1718 -66.9923 113.3064 177.8374 58.2456 -63.6072 -0.1231 179.8765 -179.8399 0.1596 179.986 0.1373 -0.2836 179.8677 0.0285 -179.5623 -179.9138 0.4954 0.0528 -179.9467 -179.9967 0.0037 179.9618 0.0459 0.0251 -179.8908 -179.9309 -0.0984 -0.3783 179.4542 -179.8811 0.2704 0.6358 -179.2126 179.9707 -0.0308 -0.0298 179.9687 0.8432 -178.504 -179.3068 1.346 178.882 -0.0793 -1.7855 179.2533 -179.3708 0.7905 1.2335 -178.6052 179.9956 -0.0278 -0.0889 179.8878 0.027 179.9921 -179.9715 -0.0065 179.9803 0.0142 0.0015 -179.9646 -174.9493 -0.32 4.0236 178.6529 177.5497 1.4353 -2.607 -178.7214 0.7796 -179.5166 176.7784 -3.5178 -2.9476 177.3434 -177.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.251111 0.000000 10.076887 5.228131 0.000000 10.044708 4.980497 4.950068 0.000000 11.322909 5.693809 2.913884 2.949427 0.000000 5.539070 2.310520 7.072916 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0.96213 0.10829 0.15556 0.19841 1.17434 0.81422 0.75340 0.67974 0.69827 0.97416 0.97278 0.05734 0.18880 0.19291 1.17435 0.81423 0.74960 0.68507 0.95059 0.91760 0.77552 0.18899 0.17593 0.10182 0.51489 0.24565 0.49442 0.19316 0.51907 0.22782 0.51777 0.24198 0.51296 0.22995 0.51337 0.21737 0.51397 0.21783 0.51396 0.24111 0.51746 0.26107 0.51749 0.26129 0.51818 0.25918 0.51695 0.25709 0.51111 0.22408 0.52064 0.26272 0.51274 0.24022 0.51726 0.25857 0.51765 0.25299 0.51513 0.22820 0.51775 0.25561 -0.9138 1.3537 -0.9603 1.8947 -117.8274 -135.0295 -141.9172 2.1274 -2.6827 -9.0579 13.7639 -3.4381 -10.3258 2.1274 -2.6827 -9.0579 -197.5731 14.1984 -18.8438 9.4759 -16.8720 15.8573 21.7175 -5.9980 -5.1433 -54.7616 -12514.0097 -1634.0054 -1319.2085 -29.4841 -94.8821 -134.0679 8.3558 34.1272 13.5012 -2154.9964 -2223.0188 -451.3471 -166.4508 6.0768 -20.8646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380323 0.000000 9.516081 7.099432 0.000000 10.561416 4.393658 4.950533 0.000000 11.192390 6.607034 2.896330 2.869824 0.000000 5.602056 2.355685 8.425203 6.657040 8.561288 0.000000 3.756653 3.637196 7.310682 7.036920 8.209759 2.300043 0.000000 5.123929 2.534023 6.230215 5.559582 6.823915 2.328740 1.478442 0.000000 4.202457 3.543792 8.541260 7.572206 9.131357 1.414136 1.424115 2.350705 0.000000 6.117707 1.267597 7.141115 5.301513 7.155692 1.407374 2.389155 1.514648 2.339750 0.000000 5.635812 3.244561 4.868428 4.968894 5.728810 3.685683 2.522823 1.382793 3.674175 2.630973 0.000000 7.050119 3.487323 3.743688 3.720329 4.271191 4.697162 3.948748 2.626729 4.976629 3.397598 1.461788 0.000000 2.499920 5.016139 7.517946 8.070910 8.866784 3.634329 1.412959 2.640698 2.456132 3.787164 3.190514 4.638846 0.000000 3.696785 4.861023 9.780062 8.974042 10.510996 2.554535 2.474047 3.695632 1.406177 3.710617 4.949141 6.314131 2.872020 0.000000 1.408827 6.011937 8.896742 9.398579 10.281999 4.193796 2.431547 3.868456 2.798273 4.745082 4.587545 6.043662 1.417496 2.461662 0.000000 2.381338 5.948771 9.925173 9.795074 11.021594 3.780103 2.821740 4.275289 2.415376 4.715598 5.303981 6.753194 2.470138 1.411307 1.420651 0.000000 8.174509 2.968763 4.249958 2.402669 3.745858 4.816808 4.739354 3.270888 5.469010 3.410447 2.568172 1.426568 5.692469 6.869857 7.044595 7.546068 0.000000 7.501534 4.914439 2.419719 4.227174 3.749915 6.026705 4.929345 3.810844 6.126827 4.784170 2.452849 1.430413 5.292465 7.386656 6.703806 7.620934 2.454847 0.000000 8.893870 5.709523 1.415916 3.759022 2.474509 7.158500 6.274429 5.060811 7.407130 5.831238 3.760040 2.466519 6.692969 8.708063 8.105414 9.002776 2.834820 1.402404 0.000000 9.472624 4.154699 3.764366 1.405759 2.454122 6.177108 6.129414 4.669780 6.876298 4.770905 3.837244 2.461923 7.017054 8.278089 8.393493 8.943688 1.409005 2.824144 2.456394 0.000000 9.809956 5.414376 2.476384 2.476386 1.410985 7.240930 6.802846 5.427938 7.749096 5.843529 4.318965 2.861013 7.464231 9.120714 8.878202 9.613022 2.464299 2.453539 1.425965 1.427022 0.000000 1.462204 7.885667 8.813025 10.541017 10.791142 6.434826 4.295650 5.430794 5.114508 6.668955 5.583530 6.873732 2.884363 4.911739 2.452912 3.721901 8.146093 7.045295 8.387526 9.335231 9.459283 0.000000 10.469994 7.939653 1.481812 5.445293 3.098728 9.350570 8.299762 7.209103 9.506064 8.055802 5.878600 4.731419 8.510040 10.746736 9.874141 10.899731 5.081667 3.498661 2.440806 4.417689 3.100903 9.737520 0.000000 11.655371 5.434903 5.436698 1.479224 2.988576 7.717934 8.151678 6.683478 8.666310 6.391452 6.073443 4.794327 9.175461 10.060017 10.502965 10.895970 3.558340 5.124015 4.436272 2.457466 3.090654 11.607945 5.540750 0.000000 11.713920 7.485221 3.122673 3.834968 1.486451 9.362866 8.900353 7.569880 9.869496 7.979074 6.435522 5.039701 9.468753 11.223428 10.873008 11.669519 4.660749 4.374747 3.106106 3.482270 2.430476 11.231571 3.562920 4.153007 0.000000 5.027748 4.302442 4.763830 5.839382 6.165690 4.371733 2.646977 2.081260 4.013485 3.540062 1.102231 2.133693 2.782766 5.106536 4.190901 5.161370 3.473785 2.513636 3.915758 4.593083 4.785477 4.746285 5.794249 6.902216 6.767126 0.000000 6.342937 2.649634 9.268900 7.040065 9.175701 1.018858 3.284472 3.307407 2.175862 2.129251 4.631922 5.525292 4.564716 2.926290 4.952291 4.296549 5.448588 6.899816 7.959105 6.742437 7.909174 7.289899 10.165855 8.046259 9.999000 5.371909 0.000000 2.785527 5.485766 6.779483 7.976749 8.416363 4.483145 2.183353 2.961616 3.452447 4.348247 3.011825 4.344630 1.094166 3.966184 2.191713 3.464786 5.578451 4.716138 6.109188 6.800205 7.042733 2.575457 7.769583 9.059033 8.953999 2.259006 5.464188 0.000000 4.559704 5.241498 10.723922 9.533491 11.274304 2.892549 3.472415 4.538244 2.189957 4.237335 5.860660 7.161191 3.966773 1.094780 3.453184 2.178535 7.568092 8.312807 9.596867 8.963431 9.905669 5.869094 11.677304 10.592239 12.012100 6.119345 2.877280 5.060933 0.000000 2.543471 6.963226 10.952613 10.879463 12.109185 4.718106 3.915005 5.368616 3.420230 5.751950 6.386686 7.839719 3.444149 2.187160 2.163652 1.093922 8.639188 8.676439 10.065057 10.037418 10.700235 4.002940 11.921010 11.976324 12.743554 6.195008 5.099648 4.346787 2.527630 0.000000 8.162268 1.990347 5.344567 2.603289 4.616697 4.095298 4.512894 3.054672 4.970947 2.713163 2.838997 2.193048 5.664522 6.372678 6.922803 7.220949 1.094636 3.454037 3.929383 2.165034 3.449244 8.328128 6.145896 3.761298 5.532987 3.899540 4.591388 5.761004 6.950182 8.299052 0.000000 6.925101 5.600569 2.603475 5.322601 4.617993 6.345104 4.872231 4.027600 6.198567 5.244612 2.661096 2.204057 4.935549 7.340528 6.301044 7.369701 3.458367 1.095586 2.146838 3.919404 3.432689 6.298593 3.673257 6.191223 5.097200 2.239471 7.289370 4.178262 8.338981 8.377885 4.377511 0.000000 2.047586 8.970741 9.682920 11.618863 11.778116 7.445973 5.362333 6.527845 6.091171 7.745120 6.670139 7.936270 3.958162 5.730035 3.331859 4.428580 9.227589 8.034377 9.348755 10.396222 10.467696 1.099954 10.576486 12.677695 12.179860 5.803541 8.263555 3.668807 6.607091 4.467317 9.426062 7.229791 0.000000 2.133135 7.687573 8.241601 10.135729 10.276758 6.415093 4.223408 5.211547 5.175024 6.514455 5.226984 6.447956 2.870783 5.149300 2.778077 4.095541 7.749347 6.535977 7.853368 8.893576 8.959735 1.108216 9.044399 11.103994 10.807352 4.342425 7.310536 2.370369 6.147083 4.505925 7.996689 5.756941 1.804008 0.000000 2.133220 7.685701 8.249990 10.102749 10.255052 6.413586 4.222285 5.210234 5.173492 6.512482 5.229132 6.449509 2.869963 5.147563 2.777274 4.094193 7.743674 6.550496 7.863323 8.884315 8.950762 1.108169 9.283430 11.238877 10.573045 4.350734 7.308323 2.369041 6.145080 4.504515 7.985796 5.788127 1.804020 1.810204 0.000000 10.027269 7.774986 2.131765 5.710767 3.760109 9.056687 7.955598 6.936631 9.157496 7.817504 5.649804 4.638751 8.125225 10.357853 9.454134 10.478265 5.093815 3.480947 2.747304 4.624216 3.507244 9.305539 1.106575 5.746906 4.494049 5.520100 9.881233 7.392921 11.289620 11.479491 6.110730 3.551287 10.132875 8.524026 8.966235 0.000000 10.998071 8.951017 2.066412 6.436385 3.899167 10.281873 9.093371 8.080005 10.354771 9.011220 6.719509 5.647864 9.180267 11.554899 10.512863 11.613636 6.089609 4.322001 3.332513 5.429294 4.060951 10.148683 1.100620 6.524808 4.029223 6.510448 11.127344 8.358983 12.519196 12.608393 7.169070 4.303045 10.916595 9.462111 9.658155 1.806954 0.000000 11.241865 7.970959 2.142462 4.941772 2.419868 9.604674 8.796307 7.589940 9.913173 8.257194 6.319600 5.029886 9.156951 11.210672 10.546837 11.485843 5.069270 3.988733 2.729136 4.147458 2.843164 10.600174 1.104665 4.815591 3.031225 6.410424 10.348420 8.501229 12.086867 12.533580 6.081967 4.411688 11.481720 9.917785 10.150346 1.810621 1.812114 0.000000 12.113750 6.320898 4.952707 2.138998 2.289204 8.547194 8.752635 7.288870 9.397936 7.181483 6.503654 5.119968 9.667166 10.799040 11.035616 11.542808 4.066686 5.143985 4.195045 2.760356 2.849874 11.939421 4.885382 1.102948 3.442162 7.211352 8.952951 9.433371 11.399999 12.631840 4.507130 6.159389 12.984231 11.398112 11.531145 5.208093 5.790704 4.030777 0.000000 11.381329 5.229440 5.672473 2.129225 3.592162 7.433494 7.899455 6.473355 8.374926 6.154336 5.934858 4.762151 8.929513 9.742854 10.224158 10.584891 3.595343 5.169050 4.635207 2.770330 3.470112 11.371654 5.642243 1.107215 4.932685 6.767103 7.747960 8.849438 10.257321 11.650709 3.718062 6.192677 12.437274 10.801344 11.104099 5.634135 6.680247 4.979222 1.814760 0.000000 12.426836 5.807577 6.441357 2.059277 3.837203 8.150572 8.826285 7.363891 9.211110 6.886127 6.885373 5.669793 9.931044 10.589201 11.223092 11.516510 4.338853 6.107779 5.446206 3.334641 4.062829 12.459107 6.568341 1.100486 4.795358 7.778064 8.360368 9.891413 11.036323 12.584789 4.337577 7.190931 13.540925 12.001194 12.081259 6.821603 7.517378 5.791982 1.812048 1.804966 0.000000 12.786934 8.399123 3.904494 4.452178 2.070995 10.357660 9.959328 8.609649 10.909544 8.963895 7.484241 6.066028 10.540421 12.274261 11.948686 12.740942 5.605083 5.388679 4.059593 4.329173 3.324940 12.284936 4.006469 4.459280 1.100485 7.822787 10.960576 10.019063 13.047533 13.818317 6.433057 6.090669 13.223771 11.832368 11.635106 4.968472 4.327443 3.278189 3.574466 5.271042 4.976284 0.000000 11.300647 7.811208 2.442597 4.602967 2.138996 9.494513 8.766596 7.532925 9.847300 8.140635 6.300626 4.991475 9.177400 11.156534 10.569282 11.472296 4.927710 4.073542 2.833473 3.951586 2.703974 10.701086 3.047071 5.037394 1.104448 6.454521 10.213321 8.558045 12.011578 12.525569 5.900148 4.591979 11.599498 10.277017 10.007654 4.070143 3.320209 2.818983 4.354843 5.704560 5.776473 1.813900 0.000000 11.629254 7.135025 3.802258 3.596525 2.129487 9.033082 8.714450 7.379383 9.599797 7.677713 6.354228 5.015957 9.356506 10.948168 10.735862 11.456017 4.516733 4.579302 3.519861 3.420057 2.732486 11.234184 4.503346 4.179677 1.104927 6.772188 9.618559 8.920654 11.690472 12.524881 5.265603 5.361021 12.201664 10.905991 10.527413 5.385401 5.003253 4.057637 3.679362 5.086457 4.662658 1.808441 1.814133 0.000000 0.3988991 0.0957480 0.0789477 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14062 LenP2D= 43313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.37254984129 -1164.48905853446 -0.116508693170 -1164.57603440679 -0.086975872334 -1163.99058763333 0.585446773458 -1164.68202646632 -0.691438832986 -1164.72666445943 -0.044637993110 -1164.73200211322 -0.005337653790 -1164.73254669399 -0.000544580775 -1164.73260948098 -0.000062786987 -1164.73261725123 -0.000007770254 -1164.73253753954 0.000079711695 -1164.73253746800 0.000000071538 -1164.73253785923 -0.000000391230 -1164.73253802192 -0.000000162685 -1164.73253805237 -0.000000030459 -1164.73253805384 -0.000000001467 -1164.73253805388 -0.000000000037 -1164.73253805392 -0.000000000040 -1164.73253805 18 1.160561489524e+03 -6.906860258372e+03 2.488816603740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59531222e-01 5.32590555e-01 -3.77813753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011511610 0.004249276 -0.003563075 -0.073829535 -0.024448060 0.020658973 -0.004021722 -0.002452529 0.011985741 -0.002978676 -0.008805750 -0.006864136 -0.010283610 0.004491911 -0.001602345 0.009510393 0.021198712 -0.018989770 -0.008890621 -0.014545787 0.012940915 0.028538217 -0.013090440 0.011463828 -0.017979411 -0.000233463 -0.000278383 0.063320915 0.011671680 -0.009044620 -0.017443646 0.013867750 -0.012888645 0.008208515 0.001265613 -0.000624779 0.008127774 0.004576491 -0.003940874 0.001327265 -0.005343718 0.004862154 0.005432678 -0.001755193 0.001834017 0.000481858 -0.003483016 0.003196335 -0.003094104 0.001062609 0.003353782 -0.000706311 -0.001996680 -0.001523603 0.015728054 -0.001095353 -0.000338947 0.019330233 0.005886369 -0.001522968 0.010933593 0.003023140 -0.006286818 0.014659425 -0.001396223 0.001618880 -0.004538161 0.004658475 0.009287278 0.000015718 -0.005237530 -0.012632849 -0.009097494 0.003854747 -0.002279645 0.005444579 0.001357310 -0.000149968 -0.003398862 -0.007902234 0.007135291 -0.001973323 0.004683505 -0.004337049 0.002146580 -0.003589166 0.003322479 0.002673232 0.001320631 -0.001140475 0.000418095 -0.002074730 -0.002074504 0.000435092 0.002809684 0.002483806 -0.002845505 0.005872715 -0.005424274 -0.005721687 0.000246731 -0.007812678 -0.005953883 0.007678240 0.000305839 -0.002095647 0.007161998 -0.005599573 -0.007051491 0.006137514 -0.000938741 -0.003588577 0.000695464 -0.002322204 -0.007229436 -0.004383311 0.003046857 -0.004639193 -0.000715273 -0.001579383 -0.007469163 -0.003845401 -0.001364929 -0.005826359 -0.004240342 0.007295677 0.000479309 0.000940830 0.007259488 0.001933281 -0.008077193 0.003073896 0.073829535 0.011568882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.76711190186 -1164.76724815775 -0.000136255891 -1164.76724231430 0.000005843445 -1164.76724992781 -0.000007613504 -1164.76723856288 0.000011364923 -1164.76723701317 0.000001549714 -1164.76723926737 -0.000002254204 -1164.76723927337 -0.000000005994 -1164.76723937502 -0.000000101657 -1164.76723937696 -0.000000001939 -1164.76723937706 -0.000000000094 -1164.76723937706 -0.000000000006 -1164.76723937705 0.000000000017 -1164.76723938 13 1.159255564548e+03 -6.829076948539e+03 2.450568215661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791835 -18.791304 -18.786396 -18.774316 -18.740487 -14.036740 -10.005093 -9.968421 -9.966625 -9.964688 -9.963238 -9.952083 -9.948206 -9.946151 -9.944892 -9.931887 -9.930690 -9.928023 -9.927148 -9.919651 -9.915448 -9.913697 -9.911437 -9.908724 -9.896185 -0.974212 -0.966536 -0.954109 -0.951218 -0.943037 -0.878219 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94492 0.90317 1.16013 0.95107 1.31761 0.37096 0.14354 0.48244 1.13250 0.85917 0.96941 0.87645 1.14453 1.19827 1.03671 0.30949 0.35643 0.38797 1.13234 0.85941 0.94064 0.91780 1.20226 1.08778 1.13423 0.35040 0.31218 0.36853 1.13233 0.85941 0.94282 0.90753 1.15524 1.10271 1.16959 0.30289 0.31818 0.39025 1.13232 0.85943 0.93775 0.92096 1.01284 1.33158 1.08407 0.25189 0.44755 0.32368 1.15913 0.83110 0.82354 0.74129 0.96864 0.98836 1.16725 0.10888 0.18405 0.47565 1.17427 0.81378 0.74486 0.48970 0.90013 0.91879 0.81080 -0.13165 -0.14286 0.22848 1.17432 0.81378 0.74386 0.48358 0.91405 0.88492 0.80865 -0.12736 -0.08174 0.23314 1.17431 0.81393 0.75775 0.33269 0.92441 0.84558 0.82792 -0.13329 -0.00489 0.20403 1.17453 0.81389 0.78622 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0.016734 -0.537750 -0.527329 -0.524905 -0.524636 0.214361 0.321575 0.241136 0.237023 0.251927 0.349827 0.248761 0.245993 0.218487 0.219418 0.222761 0.230498 0.251892 0.255354 0.216569 0.231207 0.228456 0.256220 0.236819 0.00000 -4.85942674e-01 1.36994989e+00 -3.97574491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2351 3.4821 -1.0105 3.8303 -120.5243 -134.6853 -146.3938 -8.7351 2.1802 1.0756 13.3435 -0.8175 -12.5260 -8.7351 2.1802 1.0756 -197.5024 91.7196 18.5847 56.6814 -3.9637 5.8424 -44.9932 22.5279 -18.3370 2.5743 -12595.6422 -2943.1807 -367.6934 -375.7373 32.4706 4.3031 -57.8271 133.4305 -58.9015 -2199.0769 -2275.5710 -588.4941 42.6668 132.5262 5.0050 0 -1164.7672394 3.62E-9 3.877E-5 9.9205552,-0.6077818,-9.3127734,-6.4943276,1.6209361,0.7997135 C01 [X(C19H19N1O5)] -0.4859427 1.3699499 -0.3975745 @ -0.000002704 -0.000015630 0.000004769 -0.000021094 -0.000017067 0.000009559 -0.000030043 -0.000033575 0.000039226 0.000021468 0.000110047 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0.000007830 -0.000013949 -0.000017447 0.000006986 0.000014349 -0.000000545 -0.000002944 0.000001479 -0.000002679 0.000002874 0.000004822 -0.000002698 -0.000003602 -0.000000240 -0.000012261 -0.000016350 -0.000018086 0.000001289 0.000005660 -0.000013135 0.000004140 -0.000008925 -0.000007442 -0.000027773 -0.000024096 0.000015254 -0.000007030 0.000017298 0.000039233 -0.000037044 0.000013118 0.000021580 0.000004064 0.000013022 0.000000694 -0.000005609 -0.000026880 0.000004803 0.000004837 -0.000012535 0.000003063 322.20699999999977 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000281678 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14593.inp" -scrdir="/scratch/" chk=000281678-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 000281678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 14 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000039 0.049056 0.012689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.392454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2054.4859369766 288 676 288 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380323 0.000000 9.516081 7.099431 0.000000 10.561416 4.393659 4.950533 0.000000 11.192389 6.607034 2.896330 2.869824 0.000000 5.602056 2.355685 8.425202 6.657040 8.561288 0.000000 3.756653 3.637196 7.310682 7.036920 8.209759 2.300042 0.000000 5.123929 2.534023 6.230215 5.559583 6.823915 2.328740 1.478442 0.000000 4.202457 3.543792 8.541259 7.572206 9.131357 1.414137 1.424115 2.350705 0.000000 6.117706 1.267597 7.141114 5.301513 7.155692 1.407374 2.389155 1.514648 2.339750 0.000000 5.635812 3.244561 4.868428 4.968895 5.728809 3.685683 2.522823 1.382794 3.674175 2.630973 0.000000 7.050119 3.487323 3.743687 3.720329 4.271190 4.697162 3.948748 2.626730 4.976630 3.397598 1.461788 0.000000 2.499920 5.016139 7.517946 8.070910 8.866784 3.634329 1.412959 2.640698 2.456133 3.787164 3.190514 4.638846 0.000000 3.696784 4.861023 9.780062 8.974042 10.510996 2.554535 2.474047 3.695631 1.406176 3.710617 4.949141 6.314131 2.872020 0.000000 1.408827 6.011937 8.896743 9.398580 10.281999 4.193796 2.431548 3.868456 2.798273 4.745082 4.587545 6.043662 1.417497 2.461662 0.000000 2.381337 5.948771 9.925172 9.795075 11.021594 3.780104 2.821740 4.275289 2.415377 4.715598 5.303982 6.753194 2.470138 1.411308 1.420651 0.000000 8.174510 2.968764 4.249958 2.402669 3.745858 4.816808 4.739354 3.270889 5.469010 3.410448 2.568173 1.426569 5.692470 6.869857 7.044596 7.546069 0.000000 7.501533 4.914439 2.419718 4.227175 3.749916 6.026704 4.929345 3.810844 6.126827 4.784170 2.452849 1.430413 5.292464 7.386656 6.703806 7.620934 2.454848 0.000000 8.893870 5.709524 1.415915 3.759022 2.474509 7.158500 6.274429 5.060811 7.407130 5.831238 3.760040 2.466519 6.692969 8.708063 8.105414 9.002777 2.834821 1.402404 0.000000 9.472624 4.154699 3.764366 1.405759 2.454122 6.177107 6.129414 4.669780 6.876298 4.770904 3.837244 2.461922 7.017054 8.278089 8.393493 8.943688 1.409005 2.824144 2.456395 0.000000 9.809956 5.414377 2.476383 2.476386 1.410985 7.240930 6.802846 5.427938 7.749096 5.843529 4.318965 2.861013 7.464231 9.120714 8.878202 9.613022 2.464298 2.453539 1.425965 1.427023 0.000000 1.462204 7.885668 8.813025 10.541017 10.791143 6.434827 4.295651 5.430794 5.114509 6.668955 5.583530 6.873733 2.884364 4.911739 2.452913 3.721900 8.146094 7.045295 8.387526 9.335231 9.459283 0.000000 10.469993 7.939653 1.481813 5.445292 3.098728 9.350569 8.299761 7.209103 9.506064 8.055801 5.878599 4.731418 8.510040 10.746735 9.874141 10.899731 5.081667 3.498661 2.440806 4.417689 3.100903 9.737520 0.000000 11.655371 5.434903 5.436697 1.479224 2.988576 7.717934 8.151677 6.683478 8.666310 6.391452 6.073443 4.794327 9.175461 10.060017 10.502965 10.895971 3.558339 5.124015 4.436272 2.457466 3.090654 11.607945 5.540750 0.000000 11.713920 7.485221 3.122672 3.834968 1.486451 9.362866 8.900354 7.569880 9.869496 7.979074 6.435522 5.039701 9.468753 11.223428 10.873009 11.669519 4.660749 4.374747 3.106106 3.482270 2.430477 11.231572 3.562920 4.153008 0.000000 5.027748 4.302442 4.763830 5.839382 6.165690 4.371733 2.646978 2.081260 4.013485 3.540062 1.102231 2.133693 2.782766 5.106536 4.190902 5.161370 3.473785 2.513636 3.915758 4.593083 4.785477 4.746286 5.794248 6.902216 6.767126 0.000000 6.342936 2.649634 9.268900 7.040065 9.175701 1.018858 3.284471 3.307406 2.175862 2.129251 4.631922 5.525293 4.564716 2.926289 4.952291 4.296550 5.448588 6.899816 7.959106 6.742437 7.909174 7.289900 10.165855 8.046260 9.999000 5.371909 0.000000 2.785527 5.485766 6.779482 7.976749 8.416363 4.483145 2.183353 2.961615 3.452447 4.348247 3.011824 4.344630 1.094166 3.966185 2.191714 3.464787 5.578451 4.716137 6.109187 6.800204 7.042732 2.575458 7.769582 9.059032 8.953999 2.259006 5.464188 0.000000 4.559704 5.241497 10.723921 9.533491 11.274304 2.892549 3.472414 4.538243 2.189956 4.237334 5.860659 7.161191 3.966773 1.094779 3.453184 2.178536 7.568092 8.312806 9.596867 8.963430 9.905668 5.869094 11.677303 10.592238 12.012100 6.119344 2.877279 5.060933 0.000000 2.543470 6.963226 10.952613 10.879464 12.109185 4.718106 3.915005 5.368616 3.420230 5.751950 6.386686 7.839720 3.444149 2.187160 2.163651 1.093922 8.639188 8.676439 10.065058 10.037418 10.700235 4.002941 11.921010 11.976324 12.743555 6.195008 5.099647 4.346788 2.527630 0.000000 8.162267 1.990348 5.344566 2.603290 4.616697 4.095298 4.512893 3.054672 4.970946 2.713163 2.838996 2.193048 5.664522 6.372678 6.922803 7.220950 1.094636 3.454038 3.929383 2.165034 3.449243 8.328129 6.145895 3.761298 5.532987 3.899539 4.591388 5.761003 6.950181 8.299052 0.000000 6.925101 5.600569 2.603475 5.322601 4.617993 6.345103 4.872231 4.027601 6.198567 5.244612 2.661096 2.204057 4.935549 7.340527 6.301044 7.369701 3.458367 1.095586 2.146838 3.919404 3.432688 6.298593 3.673257 6.191224 5.097200 2.239470 7.289370 4.178261 8.338981 8.377885 4.377511 0.000000 2.047587 8.970740 9.682919 11.618863 11.778116 7.445973 5.362333 6.527844 6.091171 7.745120 6.670138 7.936270 3.958161 5.730035 3.331859 4.428580 9.227590 8.034376 9.348755 10.396221 10.467695 1.099953 10.576485 12.677694 12.179860 5.803541 8.263555 3.668806 6.607091 4.467318 9.426061 7.229790 0.000000 2.133136 7.687573 8.241601 10.135729 10.276758 6.415094 4.223409 5.211547 5.175024 6.514455 5.226984 6.447956 2.870783 5.149301 2.778078 4.095541 7.749348 6.535977 7.853369 8.893577 8.959735 1.108217 9.044398 11.103994 10.807352 4.342425 7.310536 2.370370 6.147083 4.505926 7.996689 5.756941 1.804008 0.000000 2.133220 7.685700 8.249989 10.102749 10.255051 6.413586 4.222286 5.210234 5.173492 6.512482 5.229132 6.449509 2.869963 5.147563 2.777274 4.094193 7.743674 6.550495 7.863323 8.884314 8.950761 1.108169 9.283429 11.238877 10.573044 4.350734 7.308322 2.369041 6.145080 4.504515 7.985796 5.788126 1.804020 1.810204 0.000000 10.027268 7.774986 2.131765 5.710767 3.760109 9.056687 7.955598 6.936632 9.157496 7.817504 5.649804 4.638751 8.125225 10.357853 9.454135 10.478265 5.093816 3.480947 2.747304 4.624216 3.507244 9.305539 1.106575 5.746906 4.494050 5.520100 9.881233 7.392920 11.289619 11.479491 6.110730 3.551288 10.132874 8.524026 8.966235 0.000000 10.998071 8.951018 2.066413 6.436385 3.899167 10.281873 9.093371 8.080006 10.354772 9.011220 6.719509 5.647865 9.180268 11.554899 10.512864 11.613637 6.089609 4.322001 3.332514 5.429294 4.060952 10.148684 1.100621 6.524808 4.029223 6.510448 11.127344 8.358983 12.519196 12.608393 7.169070 4.303046 10.916594 9.462112 9.658155 1.806954 0.000000 11.241866 7.970960 2.142463 4.941772 2.419869 9.604674 8.796307 7.589941 9.913173 8.257195 6.319600 5.029886 9.156952 11.210672 10.546838 11.485843 5.069271 3.988734 2.729137 4.147459 2.843165 10.600174 1.104665 4.815591 3.031225 6.410424 10.348421 8.501228 12.086867 12.533581 6.081968 4.411689 11.481720 9.917785 10.150346 1.810622 1.812114 0.000000 12.113750 6.320898 4.952706 2.138997 2.289205 8.547193 8.752635 7.288870 9.397936 7.181483 6.503654 5.119967 9.667165 10.799040 11.035615 11.542808 4.066685 5.143986 4.195046 2.760356 2.849874 11.939421 4.885382 1.102948 3.442162 7.211352 8.952951 9.433370 11.399998 12.631839 4.507130 6.159389 12.984231 11.398112 11.531144 5.208094 5.790704 4.030777 0.000000 11.381329 5.229441 5.672473 2.129225 3.592162 7.433494 7.899455 6.473355 8.374926 6.154336 5.934858 4.762151 8.929513 9.742854 10.224159 10.584892 3.595343 5.169051 4.635207 2.770330 3.470112 11.371655 5.642242 1.107215 4.932686 6.767102 7.747961 8.849438 10.257321 11.650709 3.718062 6.192678 12.437274 10.801344 11.104099 5.634134 6.680247 4.979222 1.814759 0.000000 12.426835 5.807578 6.441357 2.059277 3.837204 8.150571 8.826285 7.363891 9.211111 6.886127 6.885373 5.669793 9.931044 10.589201 11.223093 11.516511 4.338853 6.107779 5.446207 3.334641 4.062830 12.459107 6.568341 1.100486 4.795359 7.778064 8.360369 9.891413 11.036323 12.584789 4.337577 7.190931 13.540925 12.001194 12.081259 6.821603 7.517378 5.791982 1.812048 1.804966 0.000000 12.786935 8.399124 3.904494 4.452178 2.070995 10.357660 9.959329 8.609650 10.909545 8.963895 7.484241 6.066028 10.540421 12.274261 11.948687 12.740943 5.605083 5.388680 4.059593 4.329174 3.324941 12.284937 4.006470 4.459280 1.100485 7.822787 10.960576 10.019063 13.047533 13.818317 6.433057 6.090669 13.223771 11.832369 11.635106 4.968473 4.327444 3.278190 3.574466 5.271042 4.976285 0.000000 11.300648 7.811209 2.442597 4.602966 2.138996 9.494513 8.766596 7.532926 9.847300 8.140635 6.300626 4.991475 9.177401 11.156534 10.569283 11.472297 4.927710 4.073542 2.833473 3.951587 2.703974 10.701086 3.047072 5.037394 1.104447 6.454521 10.213321 8.558045 12.011578 12.525569 5.900148 4.591980 11.599498 10.277017 10.007654 4.070144 3.320210 2.818984 4.354843 5.704560 5.776473 1.813900 0.000000 11.629255 7.135025 3.802258 3.596525 2.129487 9.033082 8.714451 7.379384 9.599797 7.677713 6.354228 5.015958 9.356507 10.948168 10.735863 11.456018 4.516733 4.579302 3.519862 3.420058 2.732486 11.234185 4.503346 4.179677 1.104927 6.772189 9.618559 8.920654 11.690472 12.524882 5.265603 5.361022 12.201664 10.905991 10.527413 5.385402 5.003254 4.057638 3.679361 5.086457 4.662658 1.808441 1.814133 0.000000 C19H19NO5 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 0 322.20699999999977 AuxInfo=1/0/N:22,23,24,25,16,14,11,18,17,13,12,15,7,8,9,19,20,21,10,6,2,1,3,4,5/E:(2,3)(8,9)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:44OO1OOONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s2s6s8;s8;s11;s7;s9;s1s13;s14s15;s12;s12;s3s18;s4s17;s5s19s20;s1;s3;s4;s5;s11;s6;s13;s14;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988991 0.0957480 0.0789477 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= 17766 NPrTT= 91533 LenC2= 14062 LenP2D= 43313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.43224836001 -1164.53346658596 -0.101218225947 -1164.58621960422 -0.052753018262 -1162.52137052383 2.064849080389 -1164.51668423450 -1.995313710668 -1164.72366635563 -0.206982121129 -1164.76134366622 -0.037677310589 -1164.76576014141 -0.004416475187 -1164.76716293110 -0.001402789695 -1164.76723251347 -0.000069582364 -1164.76723607425 -0.000003560781 -1164.76722378614 0.000012288108 -1164.76723202841 -0.000008242274 -1164.76723015567 0.000001872741 -1164.76723228794 -0.000002132263 -1164.76723233770 -0.000000049761 -1164.76723233813 -0.000000000436 -1164.76723233835 -0.000000000220 -1164.76723233839 -0.000000000034 -1164.76723233841 -0.000000000024 -1164.76723234 20 1.159255597716e+03 -6.829077041820e+03 2.450568274789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 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= 660000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.73D+03 2.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.02D+02 2.53D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.34D+00 9.64D-02. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.22D-04 1.86D-03. 103 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.62D-07 3.26D-05. 16 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.90D-11 3.20D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.78D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.290 -13.652 266.926 -2.603 0.107 116.574 889.321 -58.184 565.194 -5.551 1.413 181.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6301.400S 2018-04-25T18:23:14.000+02:00 -18.79183 -18.79131 -18.78640 -18.77432 -18.74049 -14.03674 -10.00509 -9.96842 -9.96662 -9.96469 -9.96324 -9.95208 -9.94821 -9.94615 -9.94489 -9.93189 -9.93069 -9.92802 -9.92715 -9.91965 -9.91545 -9.91370 -9.91144 -9.90872 -9.89618 -0.97421 -0.96654 -0.95411 -0.95122 -0.94304 -0.87822 -0.78519 -0.77424 -0.74089 -0.70267 -0.68822 -0.68284 -0.66739 -0.64866 -0.63474 -0.62375 -0.61705 -0.60688 -0.55691 -0.54598 -0.54524 -0.53728 -0.49908 -0.48938 -0.47434 -0.46983 -0.45717 -0.45006 -0.43227 -0.42804 -0.42156 -0.41945 -0.41361 -0.41029 -0.40679 -0.39587 -0.39490 -0.39261 -0.38945 -0.38435 -0.37575 -0.37358 -0.36638 -0.36457 -0.35596 -0.34914 -0.33664 -0.33482 -0.32447 -0.31878 -0.30853 -0.30376 -0.29700 -0.29450 -0.28366 -0.27312 -0.25755 -0.24165 -0.23869 -0.22578 -0.22183 -0.20807 -0.20023 -0.19387 -0.17320 -0.10655 -0.03930 -0.03489 -0.02442 -0.00681 0.01937 0.04217 0.04898 0.05731 0.06097 0.06558 0.08206 0.08409 0.09372 0.09588 0.10970 0.11562 0.12148 0.12500 0.13111 0.13458 0.14275 0.14824 0.14933 0.15759 0.15958 0.16551 0.16598 0.16914 0.17072 0.17412 0.18122 0.18642 0.18738 0.19529 0.19751 0.20419 0.20687 0.21661 0.21927 0.22054 0.22886 0.22967 0.23616 0.23819 0.25060 0.25235 0.25941 0.26288 0.27047 0.27548 0.28035 0.28775 0.28827 0.29154 0.29885 0.29935 0.30384 0.30638 0.31404 0.31601 0.31824 0.32400 0.32773 0.34246 0.34390 0.35181 0.35456 0.36077 0.36689 0.37345 0.37940 0.38220 0.39126 0.39261 0.40096 0.40373 0.41203 0.41640 0.41868 0.42400 0.43151 0.43385 0.44104 0.44395 0.44859 0.46546 0.47475 0.48949 0.49342 0.50768 0.51881 0.52429 0.52721 0.53270 0.54628 0.54922 0.56448 0.57958 0.59115 0.59355 0.61279 0.61610 0.62378 0.63518 0.64187 0.66296 0.67746 0.68954 0.70869 0.72446 0.74804 0.76034 0.77286 0.78158 0.79512 0.80076 0.80789 0.81505 0.82784 0.84264 0.84729 0.86816 0.87237 0.87845 0.89300 0.90542 0.90928 0.91925 0.93170 0.93973 0.94886 0.96603 0.97278 0.98073 0.99462 1.00711 1.02644 1.02923 1.04712 1.05638 1.06679 1.07048 1.08030 1.08385 1.09196 1.10319 1.11642 1.11927 1.12656 1.13696 1.14360 1.15545 1.16452 1.16555 1.17443 1.17852 1.18964 1.20689 1.21753 1.23747 1.25722 1.30539 1.34019 1.42088 1.43224 1.46376 1.48085 1.70819 1.74641 1.77401 1.79751 1.82817 22.25324 22.40927 22.49228 22.51175 22.51213 22.52973 22.53156 22.54936 22.55784 22.58070 22.58674 22.63328 22.65730 22.69889 22.71786 22.73288 22.77187 22.80019 22.81791 31.51132 41.53882 41.55651 41.56204 41.57490 41.59323 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 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.265529 -0.270941 -0.305580 -0.280913 -0.302068 -0.447903 0.193720 0.152804 0.257597 0.058746 -0.370254 0.591623 -0.521753 -0.335861 0.298636 -0.342673 -0.541449 -0.650796 0.266403 0.235872 0.016662 -0.537758 -0.527318 -0.524961 -0.524583 0.214379 0.321579 0.241129 0.237027 0.251928 0.349822 0.248739 0.245993 0.218489 0.219420 0.222759 0.230495 0.251881 0.255365 0.216587 0.231214 0.228449 0.256213 0.236806 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 O O O O O N C C C C C C C C C C C C C C C C C C C -0.265529 -0.270941 -0.305580 -0.280913 -0.302068 -0.126324 0.193720 0.152804 0.257597 0.058746 -0.155875 0.591623 -0.280624 -0.098834 0.298636 -0.090745 -0.191627 -0.402056 0.266403 0.235872 0.016662 0.146144 0.177818 0.178205 0.196885 0.00000 -4.70559233e-01 1.35520251e+00 -4.61457743e-01 4.79290251e+02 -1.36515253e+01 2.66925533e+02 -2.60314724e+00 1.07189334e-01 1.16574050e+02 -7.2080 -3.6325 -0.9482 -0.0008 -0.0006 -0.0005 21.4642 30.9277 56.3084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4182 30.8602 56.3056 59.7133 72.5689 81.7062 85.1468 97.1274 111.6651 118.3884 128.7240 153.7272 157.3678 170.9285 171.9258 189.4357 204.9909 211.4279 224.0004 242.5286 250.8098 276.4660 311.0883 324.5847 328.8628 366.4380 380.8301 392.4863 407.2080 430.6845 444.2146 451.0946 483.7623 510.9140 542.3202 564.3243 575.9005 599.0872 602.5282 609.8565 637.1767 655.0230 686.3731 719.9589 737.2103 766.3528 770.7076 777.4654 783.7701 814.9084 854.2704 867.7454 873.5940 877.3862 916.3551 936.5212 938.7789 946.2281 972.6302 975.2134 999.8063 1019.6215 1039.9932 1105.4584 1110.0111 1112.5536 1113.0458 1113.8279 1122.5708 1149.0169 1151.3203 1155.3628 1158.7892 1164.2070 1179.3687 1198.8237 1225.5144 1233.8456 1246.8317 1288.9412 1299.4163 1334.9724 1354.7185 1383.6169 1410.1050 1414.0543 1418.1945 1431.4909 1433.7904 1442.9206 1453.4986 1458.2652 1458.6539 1460.7035 1464.5042 1465.7828 1471.8920 1476.3594 1482.5294 1485.1733 1485.4317 1546.8530 1584.2908 1608.0127 1614.9724 1627.8184 1644.1184 2952.1947 2972.7074 2973.8110 2982.1756 3037.6267 3067.1609 3071.3023 3076.9329 3084.3281 3122.0067 3122.1153 3124.6711 3125.7357 3132.6473 3145.7922 3146.2057 3152.0991 3174.1101 3597.2721 4.7608 4.5041 4.1299 4.1286 3.5110 3.7114 3.0411 2.7398 5.2361 4.4230 2.8424 1.2293 1.3038 1.1026 3.4110 3.1879 3.3832 4.1295 4.8751 2.5629 2.0679 4.7026 4.3681 4.3306 5.8844 5.3801 6.0243 4.1754 7.3294 3.4451 4.7160 5.0060 4.9725 5.6258 5.3911 6.4426 1.2252 4.9321 4.1006 4.7311 4.7508 3.9000 6.8776 5.7128 4.4919 5.4391 4.9549 3.9589 6.1099 1.4694 1.7140 3.7743 3.9799 2.3564 6.9475 1.3640 8.9858 1.4951 5.1141 1.5511 3.3477 4.3290 4.9831 1.8401 1.2401 1.2921 1.2599 1.2452 2.5618 1.6153 1.3624 1.4220 1.5005 2.3236 2.5479 2.2379 2.1696 1.6298 1.9009 2.0955 3.0107 3.6201 3.8478 3.3249 2.2089 1.8848 1.3028 1.4225 1.2723 1.6781 1.9858 1.0719 1.4906 1.0923 1.7052 1.0504 1.2791 1.0581 1.0568 1.3685 1.5055 6.5446 6.7568 6.9742 7.5834 7.4198 7.3829 1.0334 1.0326 1.0315 1.0293 1.1038 1.0858 1.1033 1.1006 1.1056 1.1027 1.0988 1.1034 1.1036 1.0950 1.0894 1.0917 1.0907 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