Gaussian 09 GINC-KIMIK2064 CBGUSER 000259598 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.1696999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17104.inp" -scrdir="/scratch/" chk=000259598.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 000259598 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 17 17 17 18 18 20 20 21 21 22 22 23 23 24 13 36 13 18 19 14 16 39 16 19 10 14 30 15 19 33 11 13 25 12 26 27 16 28 29 15 31 32 18 20 21 34 35 22 37 23 38 24 40 24 41 42 1.3691 0.9967 1.2069 1.4696 1.3785 1.2146 1.3814 0.9937 1.2086 1.2206 1.4731 1.3949 1.0343 1.471 1.3885 1.0182 1.5395 1.534 1.1355 1.5297 1.1126 1.1135 1.4934 1.122 1.121 1.5418 1.1175 1.1173 1.5006 1.4013 1.4032 1.1066 1.1075 1.3981 1.0928 1.3969 1.0895 1.3982 1.0915 1.3992 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 16 10 10 14 15 15 19 8 8 8 11 11 13 10 10 10 12 12 26 11 11 11 16 16 28 1 1 2 4 4 8 9 9 9 14 14 31 5 5 6 18 18 20 3 3 3 17 17 34 3 3 7 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 3 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 19 39 14 30 30 19 33 33 11 13 25 13 25 25 12 26 27 26 27 27 16 28 29 28 29 29 2 10 10 8 15 15 14 31 32 31 32 32 6 12 12 20 21 21 17 34 35 34 35 35 7 9 9 22 37 37 23 38 38 24 40 40 24 41 41 23 42 42 113.2028 116.2251 112.773 121.2056 116.2125 120.4561 120.801 118.0786 120.435 112.4927 107.12 109.2843 109.6503 109.4199 108.7895 113.4295 108.8614 109.4407 109.6356 110.1265 104.998 111.2729 111.1324 111.3451 109.9084 109.0458 103.8769 120.8561 109.0558 130.0779 123.0016 123.1089 113.8527 111.1069 110.565 109.2055 110.9018 108.3136 106.6042 119.1014 109.6119 131.2857 120.3221 119.7357 119.9404 108.5396 109.2664 100.7306 113.8637 113.2343 110.3293 124.4004 108.4009 127.1696 119.8771 120.2733 119.8495 119.961 119.8518 120.1847 120.1556 120.0081 119.8334 120.0603 119.9458 119.9938 120.0053 119.9526 120.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 36 36 19 19 19 18 18 39 39 14 14 14 30 30 30 10 10 30 30 19 19 19 33 33 33 15 15 33 33 8 8 8 13 13 13 25 25 25 8 8 11 11 25 25 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 4 4 4 8 8 8 20 20 20 21 21 21 18 18 21 21 18 18 20 20 17 17 37 37 17 17 38 38 20 20 40 40 21 21 41 41 1 1 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 18 18 18 19 19 16 16 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 10 17 34 35 7 9 6 12 11 13 25 11 13 25 4 15 4 15 14 31 32 14 31 32 3 7 3 7 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 5 6 5 6 5 6 9 31 32 9 31 32 3 34 35 3 34 35 22 37 22 37 23 38 23 38 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 0.9701 179.9197 88.2151 -36.4825 -152.6384 11.3759 -170.4642 -3.3076 177.0156 115.202 -124.2419 -6.5424 -48.2912 72.265 -170.0356 9.275 -172.8726 172.0746 -10.073 -71.119 52.4729 169.4662 99.4337 -136.9744 -19.9811 -178.9415 -0.8469 10.7282 -171.1773 54.8833 -67.4644 178.2942 -64.2056 173.4467 59.2053 176.5506 54.2029 -60.0385 124.8081 -56.3704 -112.845 65.9766 6.7857 -174.3928 167.523 -69.6402 45.6442 -70.5597 52.277 167.5615 44.4888 167.3255 -77.39 165.6872 -13.937 42.15 -137.4742 -71.1084 109.2674 -99.7729 136.8278 20.1734 82.3774 -41.0219 -157.6764 -117.9332 3.9989 131.1083 61.5739 -176.4939 -49.3846 179.3347 -0.5267 -0.1715 179.9672 -179.4838 -0.0602 0.0253 179.4489 0.2065 -179.1773 -179.9315 0.6847 0.0863 179.9592 -179.3353 0.5375 -0.0952 -179.9429 179.2898 -0.558 -0.0517 179.7959 -179.9245 -0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14246 LenP2D= 44519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00178 0.00235 0.00311 0.00416 0.00534 0.00722 0.00927 0.01100 0.01305 0.01414 0.01618 0.01990 0.02027 0.02075 0.02096 0.02106 0.02111 0.02114 0.02121 0.02179 0.02183 0.02561 0.03036 0.03347 0.03554 0.04009 0.04173 0.04331 0.04666 0.04917 0.05251 0.05300 0.05759 0.06022 0.06479 0.06533 0.06952 0.07451 0.08533 0.09535 0.10041 0.10342 0.11783 0.12101 0.13186 0.14020 0.15594 0.15697 0.15933 0.15981 0.16000 0.16009 0.16047 0.16158 0.16237 0.16512 0.17323 0.19581 0.21487 0.22033 0.22252 0.22353 0.22870 0.23047 0.23490 0.23992 0.24361 0.24861 0.25044 0.25174 0.25259 0.25636 0.25835 0.26614 0.28213 0.28482 0.29416 0.29783 0.30869 0.31109 0.31441 0.31778 0.31874 0.32139 0.32333 0.32427 0.32864 0.32956 0.33088 0.33890 0.34510 0.34685 0.34851 0.34877 0.34911 0.35195 0.35626 0.37185 0.40886 0.41750 0.42160 0.43328 0.44601 0.45075 0.45495 0.45779 0.46130 0.46564 0.48142 0.48322 0.48578 0.49241 0.49950 0.51822 0.81261 0.95236 0.98726 1.00371 1.95523 RFO step: Lambda=-8.52266694D-08. 1 2 3 0.00135201 0.00000195 0.00000000 0.00000088 0.00000007 0.00000007 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 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 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 2.64855 1.88081 2.35434 2.85659 2.63237 2.39629 2.64391 1.88298 2.36649 2.40357 2.75757 2.60295 1.95200 2.78443 2.59333 1.92842 2.93321 2.91012 2.08908 2.92225 2.08772 2.08634 2.86418 2.09641 2.08508 2.92574 2.09030 2.07941 2.85643 2.68103 2.68114 2.08420 2.08060 2.67016 2.07088 2.66874 2.07334 2.67317 2.06832 2.67464 2.07078 2.07119 1.91109 2.02471 1.90933 2.11460 2.11284 2.05553 2.13730 2.09187 2.05390 1.94209 1.93480 1.90288 1.93311 1.89764 1.85046 1.98624 1.89044 1.88735 1.91392 1.91080 1.87149 1.95043 1.94234 1.95816 1.85853 1.90004 1.84882 2.14288 1.91461 2.22517 2.15633 2.13653 1.99020 2.00092 1.90183 1.89532 1.89723 1.86880 1.89740 2.12512 1.94517 2.21269 2.10177 2.10237 2.07904 1.94536 1.87798 1.78364 1.95677 1.96052 1.93069 2.17728 1.92885 2.17701 2.10582 2.08363 2.09372 2.10167 2.08712 2.09440 2.09024 2.07992 2.11302 2.09466 2.09351 2.09500 2.09492 2.09470 2.09356 0.03830 -3.13565 1.52439 -0.62766 -2.66136 0.15689 -2.99478 0.02466 -3.09643 2.82876 -1.29483 0.73584 -0.33578 1.82381 -2.42869 0.00310 3.12750 -3.11628 0.00812 -1.36250 0.76776 2.83187 1.76312 -2.38982 -0.32570 -3.03884 0.09268 0.11840 -3.03326 1.13774 -0.99560 -3.01834 -1.02282 3.12702 1.10428 -3.04943 1.10041 -0.92233 2.82287 -0.35301 -1.29558 1.81172 0.76007 -2.41582 -3.02505 -0.94976 1.11839 -0.90471 1.17058 -3.04446 1.14407 -3.06382 -0.99568 -2.69062 0.47273 1.46820 -1.65163 -0.51804 2.64532 -2.09097 2.05946 0.01256 1.06759 -1.06515 -3.11206 -1.64827 0.45823 2.64512 1.48995 -2.68674 -0.49985 3.13276 -0.00370 -0.00550 3.14123 -3.13321 0.00634 0.00506 -3.13859 0.00305 -3.13818 3.13948 -0.00175 -0.00218 -3.13948 3.14147 0.00417 -0.00009 3.13861 3.14112 -0.00336 -0.00034 -3.13904 3.13696 -0.00174 -0.00004 0.00000 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00000 0.00003 -0.00001 -0.00002 -0.00008 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00008 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00002 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0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00008 0.00001 -0.00003 0.00010 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00022 0.00003 -0.00077 -0.00071 -0.00069 0.00003 0.00011 -0.00017 -0.00022 0.00120 0.00115 0.00118 0.00144 0.00140 0.00143 -0.00018 -0.00001 -0.00042 -0.00025 0.00014 0.00019 0.00017 0.00085 0.00091 0.00088 0.00019 0.00026 -0.00051 -0.00044 0.00093 0.00095 0.00097 0.00099 0.00101 0.00103 0.00102 0.00105 0.00107 -0.00093 -0.00112 -0.00098 -0.00117 -0.00102 -0.00122 0.00152 0.00172 0.00161 0.00150 0.00171 0.00160 0.00149 0.00169 0.00158 -0.00198 -0.00203 -0.00221 -0.00226 -0.00201 -0.00206 -0.00034 -0.00045 -0.00036 -0.00051 -0.00062 -0.00053 0.00011 0.00000 0.00007 0.00006 -0.00005 0.00002 -0.00005 0.00012 0.00000 0.00017 -0.00003 0.00003 -0.00008 -0.00002 0.00008 0.00014 -0.00008 -0.00003 0.00008 0.00003 0.00002 -0.00003 -0.00009 0.00001 -0.00015 -0.00004 0.00001 -0.00009 0.00006 -0.00005 -0.00008 -0.00001 0.00004 0.00010 -0.00008 0.00003 -0.00014 -0.00001 0.00007 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00011 0.00002 -0.00008 0.00003 0.00005 -0.00004 0.00002 0.00004 0.00000 -0.00005 0.00007 -0.00001 -0.00002 0.00001 0.00006 0.00003 -0.00003 -0.00012 0.00005 0.00001 0.00010 0.00009 0.00004 0.00002 -0.00008 -0.00019 -0.00001 0.00007 -0.00005 -0.00007 -0.00006 0.00012 0.00005 0.00009 -0.00002 -0.00003 -0.00006 -0.00004 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00002 -0.00008 -0.00003 0.00000 0.00008 0.00000 -0.00002 0.00012 -0.00010 -0.00001 -0.00005 0.00006 -0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00012 0.00010 -0.00064 -0.00061 -0.00056 0.00002 0.00010 -0.00023 -0.00019 0.00098 0.00094 0.00096 0.00121 0.00117 0.00120 -0.00023 -0.00001 -0.00046 -0.00023 -0.00002 0.00004 0.00003 0.00115 0.00122 0.00121 0.00037 0.00045 -0.00078 -0.00070 0.00077 0.00087 0.00086 0.00084 0.00093 0.00093 0.00084 0.00094 0.00093 -0.00120 -0.00122 -0.00124 -0.00126 -0.00126 -0.00128 0.00177 0.00192 0.00177 0.00176 0.00191 0.00176 0.00173 0.00188 0.00173 -0.00361 -0.00357 -0.00379 -0.00375 -0.00355 -0.00351 -0.00021 -0.00035 -0.00025 -0.00044 -0.00057 -0.00047 0.00026 0.00017 0.00023 0.00018 0.00009 0.00015 -0.00010 0.00006 -0.00002 0.00014 -0.00001 -0.00002 -0.00009 -0.00010 0.00011 0.00017 -0.00005 0.00001 0.00010 0.00004 0.00011 0.00005 -0.00010 0.00002 -0.00016 -0.00005 -0.00001 -0.00012 0.00005 -0.00006 2.64846 1.88080 2.35438 2.85670 2.63228 2.39632 2.64377 1.88297 2.36656 2.40355 2.75757 2.60295 1.95205 2.78445 2.59337 1.92841 2.93321 2.91011 2.08905 2.92219 2.08772 2.08633 2.86417 2.09642 2.08508 2.92571 2.09033 2.07941 2.85638 2.68107 2.68113 2.08421 2.08061 2.67015 2.07088 2.66876 2.07334 2.67317 2.06832 2.67461 2.07078 2.07120 1.91111 2.02460 1.90936 2.11452 2.11287 2.05558 2.13726 2.09189 2.05394 1.94209 1.93475 1.90295 1.93310 1.89762 1.85047 1.98631 1.89047 1.88732 1.91380 1.91085 1.87149 1.95053 1.94243 1.95820 1.85855 1.89996 1.84864 2.14287 1.91467 2.22511 2.15626 2.13647 1.99032 2.00097 1.90192 1.89529 1.89720 1.86875 1.89736 2.12514 1.94520 2.21263 2.10174 2.10238 2.07906 1.94538 1.87790 1.78361 1.95677 1.96060 1.93068 2.17726 1.92897 2.17691 2.10581 2.08359 2.09378 2.10164 2.08716 2.09438 2.09024 2.07989 2.11305 2.09467 2.09351 2.09499 2.09493 2.09469 2.09356 0.03842 -3.13556 1.52375 -0.62826 -2.66192 0.15690 -2.99468 0.02443 -3.09662 2.82974 -1.29390 0.73681 -0.33457 1.82498 -2.42750 0.00287 3.12749 -3.11673 0.00789 -1.36252 0.76780 2.83190 1.76427 -2.38860 -0.32449 -3.03847 0.09313 0.11762 -3.03396 1.13851 -0.99474 -3.01748 -1.02198 3.12796 1.10521 -3.04858 1.10135 -0.92140 2.82167 -0.35424 -1.29682 1.81046 0.75881 -2.41710 -3.02328 -0.94783 1.12016 -0.90295 1.17250 -3.04270 1.14580 -3.06194 -0.99395 -2.69424 0.46916 1.46441 -1.65538 -0.52158 2.64182 -2.09119 2.05912 0.01231 1.06716 -1.06572 -3.11253 -1.64801 0.45840 2.64535 1.49012 -2.68665 -0.49969 3.13267 -0.00364 -0.00552 3.14136 -3.13322 0.00632 0.00497 -3.13868 0.00316 -3.13800 3.13943 -0.00173 -0.00208 -3.13945 3.14158 0.00421 -0.00019 3.13863 3.14096 -0.00341 -0.00035 -3.13916 3.13702 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000019 0.006993 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878894e-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 1 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 17 17 17 18 18 20 20 21 21 22 22 23 23 24 13 36 13 18 19 14 16 39 16 19 10 14 30 15 19 33 11 13 25 12 26 27 16 28 29 15 31 32 18 20 21 34 35 22 37 23 38 24 40 24 41 42 1.4016 0.9953 1.2459 1.5116 1.393 1.2681 1.3991 0.9964 1.2523 1.2719 1.4592 1.3774 1.033 1.4735 1.3723 1.0205 1.5522 1.54 1.1055 1.5464 1.1048 1.104 1.5157 1.1094 1.1034 1.5482 1.1061 1.1004 1.5116 1.4187 1.4188 1.1029 1.101 1.413 1.0959 1.4122 1.0972 1.4146 1.0945 1.4154 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 16 10 10 14 15 15 19 8 8 8 11 11 13 10 10 10 12 12 26 11 11 11 16 16 28 1 1 2 4 4 8 9 9 9 14 14 31 5 5 6 18 18 20 3 3 3 17 17 34 3 3 7 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 3 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 19 39 14 30 30 19 33 33 11 13 25 13 25 25 12 26 27 26 27 27 16 28 29 28 29 29 2 10 10 8 15 15 14 31 32 31 32 32 6 12 12 20 21 21 17 34 35 34 35 35 7 9 9 22 37 37 23 38 38 24 40 40 24 41 41 23 42 42 109.4972 116.0072 109.3968 121.1577 121.0568 117.773 122.4585 119.8555 117.6799 111.2735 110.8561 109.0272 110.759 108.7267 106.0235 113.8034 108.3142 108.1372 109.6598 109.4808 107.2282 111.7515 111.2881 112.1942 106.4858 108.8644 105.9298 122.7782 109.699 127.4928 123.5485 122.4141 114.0298 114.6442 108.9666 108.5936 108.7033 107.0744 108.7133 121.7606 111.45 126.7775 120.4223 120.457 119.1205 111.4607 107.6003 102.195 112.1144 112.3297 110.6201 124.749 110.5149 124.7334 120.6548 119.3835 119.961 120.4168 119.5831 120.0 119.7619 119.1708 121.0672 120.015 119.9496 120.0349 120.0302 120.0172 119.9523 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 36 36 19 19 19 18 18 39 39 14 14 14 30 30 30 10 10 30 30 19 19 19 33 33 33 15 15 33 33 8 8 8 13 13 13 25 25 25 8 8 11 11 25 25 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 4 4 4 8 8 8 20 20 20 21 21 21 18 18 21 21 18 18 20 20 17 17 37 37 17 17 38 38 20 20 40 40 21 21 41 1 1 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 18 18 18 19 19 16 16 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 10 17 34 35 7 9 6 12 11 13 25 11 13 25 4 15 4 15 14 31 32 14 31 32 3 7 3 7 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 5 6 5 6 5 6 9 31 32 9 31 32 3 34 35 3 34 35 22 37 22 37 23 38 23 38 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 2.1946 -179.6595 87.3413 -35.9622 -152.4849 8.9889 -171.5883 1.4129 -177.4124 162.0758 -74.1886 42.1608 -19.2388 104.4968 -139.1539 0.1777 179.1924 -178.5495 0.4652 -78.0652 43.9892 162.2542 101.0192 -136.9263 -18.6613 -174.1128 5.3101 6.7838 -173.7932 65.1877 -57.0439 -172.9384 -58.6032 179.1653 63.2708 -174.7194 63.0491 -52.8454 161.7385 -20.2262 -74.2315 103.8038 43.5488 -138.416 -173.3227 -54.417 64.0788 -51.8361 67.0696 -174.4347 65.5502 -175.5441 -57.0484 -154.1613 27.0857 84.1215 -94.6314 -29.6813 151.5657 -119.804 117.9985 0.7196 61.1687 -61.0288 -178.3077 -94.4389 26.2545 151.5543 85.3677 -153.9388 -28.639 179.4941 -0.2118 -0.3151 179.9789 -179.5195 0.3631 0.2897 -179.8277 0.1745 -179.8043 179.8787 -0.1 -0.1249 -179.8792 179.993 0.2387 -0.0052 179.829 179.9731 -0.1927 -0.0192 -179.8535 179.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241875 0.000000 7.818903 6.956630 0.000000 4.196773 4.830294 5.151846 0.000000 6.409777 4.987233 5.713268 7.156085 0.000000 5.658937 4.994820 6.552611 6.769866 2.234506 0.000000 5.999723 4.795661 2.300276 4.363367 4.390317 5.391165 0.000000 3.401039 2.987971 4.505960 2.294891 5.192107 5.221702 2.818358 0.000000 6.506584 5.975993 2.244226 3.297322 6.492753 7.005795 2.337867 3.161176 0.000000 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5.147151 2.146691 1.100378 7.592698 6.409134 5.741769 3.359592 6.660744 7.187172 7.615325 8.079619 8.273755 4.739564 5.816006 6.700801 5.695636 6.706765 3.599908 1.793153 0.000000 7.305297 6.399076 2.372215 3.926009 8.424088 7.413389 3.224553 3.832720 1.020478 5.124601 5.865770 6.416942 6.199748 3.184501 2.170140 7.340471 4.508170 3.867012 2.055667 5.122711 5.067558 6.112229 6.064567 6.528638 5.195571 5.427191 6.813785 5.747934 7.133433 3.709790 2.951335 2.358332 0.000000 8.420720 7.392579 2.123614 6.855301 6.338603 5.467196 2.424858 5.103323 3.903503 6.118274 5.799668 5.498244 7.257837 5.641606 4.991535 5.595697 2.180921 1.102913 2.563905 2.701009 3.433067 4.096352 4.610700 4.874500 6.707488 5.186266 6.808876 4.645438 6.398410 4.182280 4.906083 5.876927 4.346685 0.000000 9.668788 8.778208 2.049495 7.588845 7.992433 6.811010 3.757247 6.213193 4.307475 7.279987 7.073193 7.041884 8.550533 6.488274 5.675713 7.132890 2.182115 1.101006 3.265177 3.426132 2.713682 4.610142 4.104848 4.878470 7.663096 6.302182 8.039852 6.268184 8.001814 5.443338 5.818274 6.347685 4.328233 1.812160 0.000000 0.995282 2.411010 8.828189 4.610185 6.097919 6.408176 6.989571 4.408638 7.323925 3.282986 3.933711 4.410796 1.971315 4.912687 6.319819 5.609401 9.213835 9.418151 7.578068 8.312365 10.159602 8.456032 10.280201 9.477539 3.435190 4.940204 3.621826 4.993500 3.812721 5.119222 6.369642 6.801792 8.039977 9.176316 10.484190 0.000000 6.869684 6.393588 3.486331 6.366433 4.442962 3.072107 2.771316 4.260471 4.554623 4.725617 3.902135 3.679961 5.960243 5.268018 5.328145 3.456694 2.177020 2.744063 3.361647 1.095864 3.438190 2.178089 3.920169 3.439454 5.293219 3.166801 4.745802 3.215554 4.728970 3.466754 5.399517 6.364124 5.139197 2.481752 3.745753 7.693425 0.000000 10.018364 9.686440 3.350503 8.058530 8.749768 6.993142 5.216885 6.901560 5.309002 7.676681 7.348584 7.721719 9.149110 7.182954 6.725106 7.663069 2.180313 2.748881 4.561047 3.440757 1.097167 3.926902 2.178909 3.443311 7.751191 6.347995 8.107854 7.248951 8.794453 6.376537 7.214635 7.314729 5.045738 3.762305 2.506970 10.946309 4.344161 0.000000 6.538428 6.420148 7.899820 8.492190 0.996430 2.392581 6.147061 6.277141 8.216750 5.822317 4.463613 3.277243 6.147031 7.642308 8.268614 1.968841 6.775218 7.266200 7.263258 5.452174 7.856553 5.422411 7.838865 6.729402 6.627594 4.659431 4.569045 3.675330 3.443784 5.761273 8.000957 9.343408 9.062900 6.613020 8.208650 6.984194 4.662608 8.863586 0.000000 7.068030 7.388434 5.434218 7.390101 4.667576 2.437170 5.022438 5.474275 6.363188 5.324095 4.094225 4.296586 6.609678 6.572742 7.062124 3.553456 3.444372 4.710917 5.427588 2.168428 3.924123 1.094508 3.449910 2.190190 5.573779 3.175401 4.411490 4.483703 5.329842 5.041095 7.354478 8.033962 6.785159 4.783113 5.552115 7.960256 2.493762 5.021278 4.590918 0.000000 10.165074 10.382257 5.355370 8.899072 8.875402 6.744521 6.701246 7.720644 6.932703 8.068393 7.460852 8.043995 9.595640 8.198364 8.178575 7.715789 3.448424 4.719718 6.251535 3.920115 2.177246 3.444105 1.095812 2.180975 7.953378 6.359213 7.924198 7.904840 9.142547 7.363097 8.786243 8.816634 6.722507 5.564631 4.808389 11.145851 5.015975 2.507894 8.834421 4.358156 0.000000 8.842558 9.396175 6.156669 8.608516 7.174511 4.903693 6.634014 7.131383 7.368952 7.061870 6.090677 6.648501 8.494295 7.943640 8.325608 6.045771 3.934586 5.446123 6.595174 3.439734 3.441424 2.180263 2.180267 1.096029 6.985135 5.036681 6.300129 6.808816 7.694979 6.832298 8.851229 9.130125 7.453580 5.950929 5.954657 9.802232 4.346104 4.347718 7.027215 2.527722 2.511070 0.000000 0.2646170 0.1667781 0.1214550 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13943 LenP2D= 43109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.06D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1216.48346869118 -1216.32717421935 0.156294471828 -1216.84071767287 -0.513543453518 -1216.91001527420 -0.069297601324 -1217.01567435142 -0.105659077227 -1217.01996619549 -0.004291844063 -1217.02082541611 -0.000859220625 -1217.02092358034 -0.000098164230 -1217.02093736660 -0.000013786264 -1217.02112918097 -0.000191814365 -1217.02113018877 -0.000001007797 -1217.02112770354 0.000002485230 -1217.02113200249 -0.000004298957 -1217.02113208245 -0.000000079956 -1217.02113208538 -0.000000002925 -1217.02113208571 -0.000000000333 -1217.02113208578 -0.000000000070 -1217.02113208584 -0.000000000064 -1217.02113209 18 1.212599041302e+03 -7.192028349682e+03 2.591063511565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.86703630e-01 -2.11159966e-02 6.83950982e-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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012876771 -0.012890502 -0.025588856 0.018498675 0.037169651 0.058744055 -0.007652418 -0.013409801 0.003015105 -0.002205097 -0.041680840 -0.062300848 -0.003277896 0.009313057 0.030621595 -0.003963503 0.017216259 -0.067573207 0.044210158 0.040255163 0.008982155 -0.004495176 0.003648640 -0.000701133 0.009545088 0.004040310 0.001338392 0.002316859 -0.010063056 -0.007219169 -0.005570831 0.001392422 -0.011361150 0.005063665 -0.009971096 0.011208500 -0.021421946 -0.030381252 -0.046315879 0.010674511 0.039016340 0.056486214 0.004480849 -0.006984719 0.008909761 0.004470287 -0.012587177 0.048022239 0.000827391 0.003337919 0.010069198 -0.008556575 0.001950364 0.010325687 -0.034947259 -0.055130658 -0.007807635 0.005256352 0.003791802 0.006303142 -0.004473177 -0.005360553 0.001574475 0.005755754 0.010326232 -0.005859627 -0.007327395 -0.005726934 -0.005231000 -0.001657694 0.004603809 -0.009836922 0.001563471 0.009456672 0.018870789 0.003480036 -0.000405692 0.002035069 0.000454732 -0.001908667 0.003922687 0.002693099 0.007148721 -0.008280919 -0.006130538 0.001929781 -0.005216357 -0.002093857 -0.008421630 -0.002512061 -0.005160482 0.001381819 -0.005409019 -0.001732582 0.010014519 -0.001635739 -0.004138280 0.003620219 0.001820779 -0.002174438 0.000695442 -0.002513145 0.001278054 0.005736226 -0.001496897 -0.002429975 0.001749684 0.003001083 0.000459079 0.000005554 0.001842489 -0.002246713 -0.003353152 0.002009656 0.001115447 -0.000998756 -0.004320826 0.000592437 0.001840121 -0.001373137 -0.003236956 -0.001896727 -0.002678699 -0.000719924 0.001530486 -0.003870843 0.067573207 0.017722967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.04875363642 -1217.04888137937 -0.000127742950 -1217.04888129314 0.000000086229 -1217.04888258957 -0.000001296436 -1217.04899877111 -0.000116181540 -1217.04899949093 -0.000000719814 -1217.04899701136 0.000002479565 -1217.04900182929 -0.000004817930 -1217.04900192379 -0.000000094495 -1217.04900192816 -0.000000004366 -1217.04900192825 -0.000000000095 -1217.04900192841 -0.000000000164 -1217.04900192835 0.000000000066 -1217.04900193 13 1.211510138563e+03 -7.050418845668e+03 2.520960507518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. (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 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 -18.823824 -18.816470 -18.812607 -18.781217 -18.773551 -18.765295 -18.737231 -14.051046 -14.023501 -10.062535 -10.053079 -10.041364 -10.001930 -9.966373 -9.965397 -9.957178 -9.930819 -9.924297 -9.921389 -9.913060 -9.911723 -9.910985 -9.908514 -9.904829 -1.030812 -1.022767 -1.020898 -0.951224 -0.949953 -0.943135 -0.938881 -0.871261 -0.851930 -0.782604 -0.749867 -0.715714 -0.698893 -0.678078 -0.674156 -0.631791 -0.616454 -0.578863 -0.559665 -0.551234 -0.545416 -0.537366 -0.529696 -0.503601 -0.483535 -0.466133 -0.464336 -0.456851 -0.449213 -0.438429 -0.436013 -0.426969 -0.421964 -0.418951 -0.412934 -0.404070 -0.403259 -0.397304 -0.387049 -0.378342 -0.373119 -0.372075 -0.368639 -0.358214 -0.352538 -0.348766 -0.341227 -0.330827 -0.329720 -0.324307 -0.320182 -0.317423 -0.314409 -0.299029 -0.289834 -0.281721 -0.263998 -0.255775 -0.248432 -0.245760 -0.240647 -0.230254 -0.229884 -0.222420 -0.202017 -0.065645 -0.057914 -0.054649 -0.042103 -0.034830 -0.024995 0.026935 0.032128 0.044421 0.057066 0.064240 0.084620 0.087590 0.095217 0.103332 0.106132 0.115896 0.118657 0.121264 0.130830 0.131993 0.133158 0.137671 0.141840 0.148357 0.152002 0.157540 0.163030 0.164259 0.170938 0.173066 0.179907 0.186645 0.188229 0.196249 0.210861 0.216664 0.222293 0.232194 0.237839 0.239722 0.251501 0.262197 0.265305 0.267906 0.275040 0.279266 0.282073 0.294170 0.297347 0.303271 0.310183 0.313797 0.317319 0.329173 0.333835 0.339404 0.345494 0.350771 0.351303 0.359179 0.362517 0.363985 0.374562 0.376549 0.380471 0.390216 0.392002 0.400139 0.403009 0.410150 0.414805 0.420915 0.424397 0.436687 0.444974 0.448251 0.462125 0.468621 0.474639 0.475809 0.482029 0.490577 0.496169 0.508190 0.512768 0.529412 0.538997 0.562648 0.575519 0.582266 0.593913 0.606439 0.609711 0.620317 0.624336 0.629661 0.638364 0.644793 0.658534 0.676871 0.684644 0.696017 0.709808 0.711803 0.722628 0.756658 0.757458 0.771537 0.777517 0.786554 0.794405 0.807783 0.814963 0.823058 0.833117 0.849934 0.852022 0.864641 0.867267 0.879278 0.892541 0.902619 0.905484 0.921030 0.934409 0.955514 0.964524 0.980412 0.984261 0.987027 0.995717 1.007945 1.021568 1.034403 1.054248 1.083483 1.096273 1.107140 1.123199 1.129379 1.134011 1.151367 1.176406 1.208712 1.234809 1.244208 1.265923 1.284045 1.345698 1.355523 1.366917 1.407727 1.430900 1.490731 1.511486 1.554340 1.611633 1.679463 1.706063 1.720725 1.732273 1.742304 22.293431 22.339898 22.355154 22.415791 22.439409 22.517920 22.557614 22.565615 22.585183 22.594902 22.615981 22.656228 22.663665 22.672003 22.777534 31.456860 31.515385 41.436379 41.452143 41.507420 41.528044 41.536993 41.540312 41.561308 29.115973 29.116055 29.116073 29.116816 29.116822 29.117688 29.117724 22.045825 22.044285 15.959514 15.957715 15.956811 15.957547 15.957818 15.957986 15.956979 15.955553 15.957000 15.955287 15.955094 15.955950 15.956118 15.954482 15.955296 2.511866 2.509242 2.404832 2.457408 2.855426 2.838135 2.755455 2.093373 2.078111 1.503779 1.536212 1.589299 1.642324 1.607256 1.678491 1.706666 1.712059 1.803665 1.792262 1.428891 1.646011 1.547694 1.645250 1.552283 1.541746 1.187016 1.403618 1.451610 1.555756 1.639704 1.463941 1.920622 1.566840 1.469348 2.197850 1.619376 2.023283 1.564666 1.390158 1.409889 1.492745 1.420307 1.518784 1.886672 1.993613 2.198931 1.759585 1.256532 1.758704 1.342089 1.703124 1.646823 1.544097 1.467960 2.403293 2.402915 2.274605 2.198220 2.417961 2.274177 2.413818 1.227020 1.216210 2.047450 2.331612 2.268409 2.194740 1.714889 1.391600 2.155000 2.326896 1.571682 1.566019 1.964925 1.610002 1.452656 1.330409 1.311390 1.684260 1.514487 1.450989 1.426035 1.715996 1.861728 1.523017 1.984062 1.271738 1.425455 1.426568 1.762286 1.513398 1.454082 1.543254 1.275153 1.700931 1.565615 1.710987 1.685453 1.810197 1.767718 1.715376 1.300076 1.179557 1.426485 1.716689 1.680105 1.596835 1.426955 1.735954 1.603148 1.488756 1.445791 1.727533 1.541330 1.679992 1.737345 1.756652 2.116743 1.757307 1.715180 2.342710 1.886337 1.657146 1.924853 1.807668 1.919226 1.681464 1.871190 1.768753 2.165658 1.713657 2.120019 1.700323 1.794403 1.856518 1.909223 1.971731 2.167260 2.008947 2.021733 2.270312 1.927762 2.702138 2.346817 2.592015 2.362196 2.908672 2.729337 1.965429 2.325754 3.156853 2.194411 2.355954 2.052773 2.266602 2.349522 2.456333 2.547486 2.523069 2.286922 2.439597 2.519466 2.305819 2.462722 2.315053 2.162287 2.431472 2.370204 2.470651 2.389060 2.736895 2.621597 2.574519 2.625894 2.930066 2.727001 2.659750 2.723942 2.673469 2.924960 2.728697 2.901589 2.651074 2.831861 2.740846 2.808558 2.780640 2.916494 2.915939 2.861209 2.725504 2.798282 2.889394 2.873066 2.892562 2.768041 2.819298 2.920997 2.940055 2.934756 2.970926 2.936744 2.697839 2.702024 2.806675 2.829259 2.750499 2.722820 2.935857 2.837030 2.768592 2.987148 3.076319 2.814633 2.889692 2.898215 2.858228 3.242362 3.191849 3.794945 3.097713 4.791874 4.839881 5.061699 5.175757 5.163663 5.204492 5.236334 57.408947 57.402452 57.400698 57.405855 57.401815 57.409284 57.405523 57.405619 57.388441 57.396627 57.395507 57.376604 57.389476 57.395966 57.381688 80.073370 80.073595 105.855408 105.853906 105.846695 105.842390 105.842601 105.841798 105.843746 1.211510138563D+03 PT20594.300S 2018-02-20T22:49:43.000+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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.402013 -0.207653 -0.271467 -0.221437 -0.433185 -0.209370 -0.289213 -0.405677 -0.367312 -0.179265 -0.397051 -0.558123 0.165413 0.237909 -0.538507 0.168319 0.465503 -0.498336 0.335336 -0.436267 -0.362885 -0.197873 -0.227021 -0.276279 0.308077 0.250752 0.241607 0.302418 0.304043 0.376347 0.250283 0.252533 0.338731 0.246282 0.231060 0.375942 0.285690 0.249173 0.373856 0.248741 0.232761 0.238156 0.00000 -18.76529 -18.73723 -14.05105 -14.02350 -10.06253 -10.05308 -10.04136 -10.00193 -9.96637 -9.96540 -9.95718 -9.93082 -9.92430 -9.92139 -9.91306 -9.91172 -9.91098 -9.90851 -9.90483 -1.03081 -1.02277 -1.02090 -0.95122 -0.94995 -0.94313 -0.93888 -0.87126 -0.85193 -0.78260 -0.74987 -0.71571 -0.69889 -0.67808 -0.67416 -0.63179 -0.61645 -0.57886 -0.55966 -0.55123 -0.54542 -0.53737 -0.52970 -0.50360 -0.48353 -0.46613 -0.46434 -0.45685 -0.44921 -0.43843 -0.43601 -0.42697 -0.42196 -0.41895 -0.41293 -0.40407 -0.40326 -0.39730 -0.38705 -0.37834 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0.62966 0.63836 0.64479 0.65853 0.67687 0.68464 0.69602 0.70981 0.71180 0.72263 0.75666 0.75746 0.77154 0.77752 0.78655 0.79440 0.80778 0.81496 0.82306 0.83312 0.84993 0.85202 0.86464 0.86727 0.87928 0.89254 0.90262 0.90548 0.92103 0.93441 0.95551 0.96452 0.98041 0.98426 0.98703 0.99572 1.00795 1.02157 1.03440 1.05425 1.08348 1.09627 1.10714 1.12320 1.12938 1.13401 1.15137 1.17641 1.20871 1.23481 1.24421 1.26592 1.28405 1.34570 1.35552 1.36692 1.40773 1.43090 1.49073 1.51149 1.55434 1.61163 1.67946 1.70606 1.72073 1.73227 1.74230 22.29343 22.33990 22.35515 22.41579 22.43941 22.51792 22.55761 22.56561 22.58518 22.59490 22.61598 22.65623 22.66366 22.67200 22.77753 31.45686 31.51538 41.43638 41.45214 41.50742 41.52804 41.53699 41.54031 41.56131 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 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 -18.82382 -18.81647 -18.81261 -18.78122 -18.77355 -18.76529 -18.73723 -14.05105 -14.02350 -10.06253 -10.05308 -10.04136 -10.00193 -9.96637 -9.96540 -9.95718 -9.93082 -9.92430 -9.92139 -9.91306 -9.91172 -9.91098 -9.90851 -9.90483 -1.03081 -1.02277 -1.02090 -0.95122 -0.94995 -0.94313 -0.93888 -0.87126 -0.85193 -0.78260 -0.74987 -0.71571 -0.69889 -0.67808 -0.67416 -0.63179 -0.61645 -0.57886 -0.55966 -0.55123 -0.54542 -0.53737 -0.52970 -0.50360 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|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 1.13237 0.85937 0.95384 0.89026 1.04023 1.26090 1.14384 0.25004 0.51043 0.37454 1.13255 0.85912 0.97868 0.85189 1.24265 1.01674 1.11359 0.37485 0.36723 0.28117 1.13240 0.85930 0.95074 0.89093 1.01345 1.11900 1.28290 0.20370 0.34244 0.48491 1.13253 0.85919 0.97362 0.85985 1.05550 1.20364 1.11566 0.35776 0.36953 0.34065 1.13238 0.85934 0.95655 0.88951 1.20863 1.00381 1.22886 0.44191 0.21531 0.47151 1.13252 0.85917 0.97382 0.86094 1.04328 1.29245 1.04461 0.24994 0.44802 0.34278 1.13247 0.85927 0.96264 0.87247 1.18917 1.10340 1.10393 0.38137 0.30925 0.43328 1.15915 0.83111 0.82224 0.72870 1.11364 0.97419 1.03341 0.41018 0.09624 0.22551 1.15910 0.83125 0.82143 0.69154 0.96231 0.98198 1.18225 0.12633 0.14747 0.45758 1.17430 0.81410 0.73036 0.61595 0.83583 0.90172 0.87873 0.04263 0.05641 0.08434 1.17426 0.81419 0.72083 0.66721 0.93889 0.83485 0.89485 0.20913 0.04289 0.13806 1.17420 0.81420 0.72444 0.65285 0.93283 0.85434 0.91216 0.19622 0.09227 0.14376 1.17471 0.81386 0.81185 0.24512 0.91070 0.70622 0.79583 0.11330 0.18745 0.06225 1.17456 0.81416 0.79469 0.22599 0.78335 0.84872 0.84817 0.10996 0.07521 0.07604 1.17428 0.81418 0.72876 0.70124 0.75899 0.96558 0.93023 0.04755 0.25144 0.16070 1.17471 0.81392 0.81257 0.24421 0.81137 0.86811 0.73224 0.10489 0.10133 0.13814 1.17439 0.81402 0.75707 0.36906 0.88717 0.83898 0.86529 -0.09649 0.02372 -0.09528 1.17442 0.81405 0.74396 0.71934 0.91468 0.73918 0.93396 0.19165 0.11316 0.13668 1.17451 0.81439 0.80110 0.12891 0.81574 0.86992 0.78348 0.04979 0.06071 0.14595 1.17441 0.81398 0.75529 0.56239 0.89375 0.81845 0.89210 0.19853 0.15242 0.12470 1.17441 0.81406 0.75451 0.54781 0.88541 0.83226 0.88830 0.15358 0.22396 0.10497 1.17442 0.81409 0.75696 0.54017 0.89046 0.83355 0.88051 0.07517 0.20749 0.05829 1.17442 0.81416 0.75591 0.52120 0.89452 0.82378 0.88561 0.15353 0.12744 0.07336 1.17443 0.81414 0.75613 0.54117 0.87458 0.82203 0.90093 0.03706 0.15136 0.16845 0.50654 0.18817 0.50821 0.22598 0.51028 0.24599 0.50409 0.22937 0.50708 0.22262 0.47299 0.15529 0.50603 0.22917 0.50880 0.23471 0.48785 0.17398 0.50894 0.24608 0.51461 0.25922 0.47224 0.14657 0.51351 0.23501 0.51577 0.25029 0.47220 0.14793 0.51134 0.20958 0.51596 0.25664 0.51561 0.25361 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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.415808 -0.218474 -0.279770 -0.267922 -0.407814 -0.247522 -0.347243 -0.394384 -0.361251 -0.134371 -0.435155 -0.497282 0.178706 0.249150 -0.532960 0.198508 0.462073 -0.481075 0.355494 -0.386021 -0.379266 -0.231111 -0.223932 -0.240288 0.305289 0.265809 0.243734 0.266543 0.270299 0.371720 0.264807 0.256485 0.338170 0.244972 0.226167 0.381190 0.251472 0.233933 0.379868 0.279082 0.227400 0.230774 0.00000 -1.00610166e+00 7.27845094e-01 1.41235258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5573 1.8500 0.3590 3.1766 -133.1653 -133.9082 -137.8217 16.2444 -6.5332 -7.9641 1.7998 1.0569 -2.8567 16.2444 -6.5332 -7.9641 -22.2420 86.3612 -20.0245 -21.5003 22.5609 -63.8498 -16.7329 7.2526 36.6514 -8.8421 -5849.5840 -3018.3005 -1492.0535 440.6787 25.3660 565.9199 297.2443 332.2537 391.5749 -1860.1584 -1207.4571 -829.6678 82.9044 151.6327 48.7319 0 -1217.0490019 4.678E-9 1.814E-5 1.3380826,0.7857812,-2.1238638,12.0773179,-4.8572377,-5.9210885 C01 [X(C15H18N2O7)] -1.0061017 0.7278451 0.1412353 @ -0.000002791 -0.000018694 0.000042219 0.000008033 -0.000008059 0.000015677 0.000015282 -0.000000751 -0.000028550 0.000001107 -0.000003371 -0.000025946 -0.000014420 -0.000020721 0.000030049 -0.000014507 0.000000759 0.000004774 -0.000014584 -0.000017737 -0.000009438 0.000037530 0.000011111 -0.000067816 0.000019037 -0.000026737 -0.000030100 -0.000037291 -0.000065401 0.000043856 0.000011497 0.000035019 -0.000002048 -0.000006655 -0.000016713 -0.000022420 0.000016961 0.000042367 -0.000039795 0.000007537 -0.000005795 0.000043574 -0.000033256 0.000006498 -0.000013910 0.000028391 0.000014245 0.000011825 0.000000658 0.000000675 -0.000010783 -0.000006842 -0.000002869 -0.000002901 -0.000037501 0.000016370 0.000004231 0.000003739 0.000004789 0.000023194 0.000007369 -0.000010977 -0.000003779 -0.000008083 -0.000017279 0.000028743 0.000007793 0.000012020 -0.000001219 0.000009216 0.000017580 -0.000004969 -0.000003687 0.000022675 -0.000011655 -0.000001181 0.000014515 0.000015509 0.000003376 -0.000008466 0.000011440 0.000008282 -0.000000140 0.000013705 -0.000006860 0.000020169 0.000012610 -0.000021736 0.000004983 0.000011644 0.000010134 -0.000008295 -0.000002574 -0.000003277 -0.000006014 -0.000006904 -0.000006341 -0.000003983 0.000005568 0.000001336 -0.000008639 -0.000004869 -0.000006562 -0.000000681 0.000000506 0.000000023 0.000002507 0.000001684 0.000007215 0.000000676 -0.000016800 -0.000001541 0.000004074 -0.000012808 0.000006366 -0.000002605 0.000008980 0.000005708 0.000007390 -0.000005031 0.000005799 0.000009168 -0.000006024 0.000004731 0.000006334 0.000000550 320.1696999999998 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259598 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1696999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31386.inp" -scrdir="/scratch/" chk=000259598-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 000259598 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000061 0.122721 0.026761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.330628e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.8992285359 276 648 276 89 89 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 42 42 42 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 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325337 0.000000 8.030108 7.103997 0.000000 4.041332 3.540911 5.581332 0.000000 5.670907 5.433671 7.457693 7.625837 0.000000 5.678940 5.913886 6.342160 7.049147 2.317370 0.000000 6.293532 5.075912 2.361763 4.634412 5.537944 4.967189 0.000000 3.664522 2.871750 4.440222 2.331487 5.442806 4.900415 2.841369 0.000000 6.615913 5.547036 2.272353 3.527565 7.540611 6.708609 2.343092 3.028030 0.000000 2.406433 2.501843 5.640926 2.839708 4.981283 4.431551 4.038946 1.459241 4.409985 0.000000 3.061628 3.447024 5.776657 4.325763 3.726544 2.925860 4.145206 2.486417 5.133065 1.552190 0.000000 3.778891 3.484167 5.967607 5.228161 2.409484 2.477539 3.970785 3.091478 5.543478 2.595789 1.546387 0.000000 1.401551 1.245860 6.880296 3.223413 5.212024 5.278244 5.029794 2.470017 5.425686 1.539970 2.544650 3.059837 0.000000 4.270470 3.367270 4.512976 1.268062 6.797727 6.241679 3.374496 1.377423 2.543734 2.471154 3.769160 4.453667 3.152031 0.000000 5.736296 4.454293 3.674800 2.471791 7.467827 6.955646 2.896512 2.455837 1.473456 3.837142 4.903366 5.308998 4.509123 1.548233 0.000000 4.990186 4.956925 6.458816 6.609918 1.399098 1.252292 4.689853 4.417545 6.520015 3.930331 2.534889 1.515656 4.493772 5.794009 6.537632 0.000000 8.322972 7.880672 2.498365 6.890140 6.611616 5.012022 3.460518 5.271701 4.340698 5.993215 5.496338 5.652450 7.399110 5.858756 5.572857 5.567358 0.000000 8.600029 7.757271 1.511646 6.734762 6.996254 5.809267 2.804628 5.204047 3.658913 6.221170 5.977431 5.951998 7.495923 5.604175 4.950513 6.088215 1.511557 0.000000 6.833460 5.751570 1.392988 4.451906 6.681355 5.825166 1.271914 3.188967 1.372333 4.496462 4.813232 4.968220 5.614316 3.286542 2.494960 5.709260 3.246700 2.464168 0.000000 7.426582 7.155662 3.389324 6.685486 5.322156 3.605947 3.395564 4.787476 4.736837 5.232481 4.445061 4.518509 6.601716 5.664872 5.703078 4.246856 1.418739 2.543510 3.618162 0.000000 9.223794 8.999791 3.308557 7.642763 7.766462 5.935132 4.744762 6.284875 5.157796 6.926089 6.448371 6.808550 8.407953 6.744706 6.479085 6.661116 1.418798 2.544002 4.292082 2.446418 0.000000 7.533763 7.681840 4.618846 7.258604 5.434656 3.325148 4.635511 5.443884 5.799089 5.550923 4.545215 4.820992 6.945674 6.392081 6.686414 4.296648 2.460399 3.844690 4.836067 1.412987 2.829735 0.000000 9.312874 9.425862 4.557708 8.149661 7.846921 5.771367 5.698536 6.799489 6.146961 7.171605 6.520094 7.015481 8.682937 7.366831 7.359536 6.695681 2.456883 3.842456 5.358194 2.824310 1.412237 2.451173 0.000000 8.518595 8.823617 5.096160 7.972214 6.795752 4.606599 5.653818 6.426713 6.426759 6.546138 5.661097 6.136722 8.010461 7.208090 7.452033 5.645868 2.838559 4.350095 5.585493 2.445804 2.448957 1.414581 1.415360 0.000000 2.491750 3.233454 5.966621 2.619741 5.848241 5.006536 4.727891 2.098415 4.661400 1.105492 2.175598 3.529179 2.129194 2.658568 4.137370 4.707431 6.287864 6.641793 4.938657 5.605369 7.032530 5.759209 7.157433 6.563706 0.000000 4.013574 4.388663 5.121188 4.558733 4.085441 2.657109 3.849431 2.701184 4.799399 2.169679 1.104773 2.182056 3.488936 3.910734 4.881990 2.720898 4.567927 5.226089 4.363626 3.517198 5.422652 3.524979 5.429586 4.581230 2.506493 0.000000 2.764658 3.837841 6.791660 4.912182 3.908443 3.113376 5.244672 3.415223 6.136448 2.166822 1.104042 2.179206 2.788761 4.585430 5.853813 2.825594 6.327191 6.951453 5.876634 5.197371 7.165021 5.031015 7.047857 6.054312 2.436420 1.778184 0.000000 4.393237 3.523564 5.189559 5.037459 2.833553 2.994595 3.032815 2.765218 4.816338 2.830328 2.206285 1.109375 3.370672 4.066381 4.636806 2.117127 5.146363 5.199957 4.144307 4.175494 6.417927 4.796102 6.840118 6.139650 3.858628 2.588274 3.109210 0.000000 3.396133 2.992027 6.863433 5.472720 2.471248 3.288454 4.722572 3.562339 6.218500 2.915199 2.213100 1.103376 2.785512 4.826884 5.754148 2.143848 6.718343 6.921164 5.759888 5.606638 7.898239 5.907945 8.117692 7.222031 3.877963 3.113426 2.530925 1.766368 0.000000 4.405276 3.365952 3.809894 3.230261 4.970469 4.483150 1.903823 1.032954 2.787144 2.179817 2.643448 2.816698 3.153579 2.071296 2.538962 3.998956 4.597439 4.415153 2.538246 4.116904 5.749654 4.955826 6.378470 6.036411 2.967967 2.701166 3.715860 2.174459 3.432644 0.000000 5.892266 4.226615 3.972832 3.157037 7.176355 6.986366 2.736218 2.733868 2.110468 4.120385 5.093510 5.181893 4.555895 2.172303 1.106140 6.420023 5.883543 5.096371 2.700814 5.947811 6.945573 7.037024 7.898767 7.939572 4.659014 5.206272 6.088740 4.374219 5.510804 2.568770 0.000000 6.283641 5.048943 4.343730 2.551146 8.525878 8.005217 3.936300 3.354147 2.101394 4.610657 5.820049 6.322883 5.147152 2.146691 1.100378 7.592698 6.409134 5.741770 3.359592 6.660744 7.187172 7.615325 8.079620 8.273756 4.739564 5.816006 6.700801 5.695636 6.706764 3.599908 1.793153 0.000000 7.305296 6.399075 2.372214 3.926009 8.424088 7.413389 3.224553 3.832720 1.020478 5.124601 5.865770 6.416942 6.199748 3.184501 2.170140 7.340471 4.508170 3.867012 2.055667 5.122711 5.067559 6.112228 6.064568 6.528638 5.195571 5.427191 6.813784 5.747934 7.133433 3.709790 2.951335 2.358331 0.000000 8.420720 7.392578 2.123614 6.855300 6.338602 5.467196 2.424858 5.103323 3.903503 6.118274 5.799667 5.498244 7.257836 5.641606 4.991535 5.595696 2.180921 1.102913 2.563905 2.701008 3.433067 4.096351 4.610700 4.874500 6.707488 5.186266 6.808875 4.645438 6.398410 4.182280 4.906083 5.876927 4.346685 0.000000 9.668787 8.778208 2.049496 7.588845 7.992433 6.811010 3.757247 6.213193 4.307475 7.279986 7.073192 7.041884 8.550533 6.488274 5.675713 7.132890 2.182114 1.101006 3.265177 3.426132 2.713681 4.610141 4.104848 4.878470 7.663095 6.302182 8.039851 6.268183 8.001814 5.443338 5.818274 6.347685 4.328233 1.812160 0.000000 0.995282 2.411010 8.828189 4.610184 6.097919 6.408175 6.989571 4.408638 7.323924 3.282986 3.933710 4.410796 1.971315 4.912686 6.319818 5.609401 9.213835 9.418150 7.578067 8.312365 10.159602 8.456032 10.280201 9.477539 3.435190 4.940204 3.621825 4.993500 3.812721 5.119222 6.369642 6.801792 8.039977 9.176316 10.484190 0.000000 6.869684 6.393587 3.486332 6.366432 4.442962 3.072106 2.771316 4.260472 4.554623 4.725617 3.902135 3.679961 5.960243 5.268018 5.328146 3.456693 2.177021 2.744063 3.361647 1.095865 3.438190 2.178088 3.920170 3.439454 5.293219 3.166801 4.745801 3.215553 4.728970 3.466754 5.399517 6.364124 5.139197 2.481752 3.745754 7.693425 0.000000 10.018364 9.686439 3.350503 8.058530 8.749767 6.993141 5.216884 6.901559 5.309002 7.676680 7.348584 7.721719 9.149110 7.182954 6.725106 7.663068 2.180312 2.748881 4.561046 3.440756 1.097166 3.926901 2.178910 3.443311 7.751191 6.347995 8.107854 7.248950 8.794452 6.376537 7.214634 7.314728 5.045738 3.762304 2.506969 10.946308 4.344161 0.000000 6.538429 6.420148 7.899821 8.492190 0.996431 2.392581 6.147061 6.277142 8.216750 5.822318 4.463614 3.277243 6.147031 7.642308 8.268614 1.968841 6.775219 7.266200 7.263259 5.452175 7.856554 5.422412 7.838865 6.729403 6.627594 4.659432 4.569045 3.675330 3.443785 5.761273 8.000957 9.343408 9.062900 6.613020 8.208650 6.984194 4.662608 8.863586 0.000000 7.068030 7.388433 5.434219 7.390100 4.667576 2.437170 5.022438 5.474276 6.363188 5.324095 4.094226 4.296586 6.609677 6.572742 7.062124 3.553456 3.444372 4.710917 5.427588 2.168428 3.924124 1.094508 3.449911 2.190191 5.573779 3.175401 4.411489 4.483703 5.329842 5.041095 7.354478 8.033962 6.785159 4.783113 5.552114 7.960256 2.493762 5.021278 4.590918 0.000000 10.165075 10.382257 5.355371 8.899071 8.875403 6.744522 6.701246 7.720645 6.932703 8.068392 7.460852 8.043995 9.595640 8.198365 8.178575 7.715789 3.448424 4.719718 6.251534 3.920115 2.177246 3.444105 1.095812 2.180975 7.953378 6.359214 7.924198 7.904839 9.142547 7.363098 8.786243 8.816634 6.722507 5.564631 4.808389 11.145851 5.015975 2.507894 8.834421 4.358156 0.000000 8.842557 9.396175 6.156669 8.608515 7.174511 4.903694 6.634013 7.131384 7.368952 7.061870 6.090677 6.648501 8.494295 7.943641 8.325609 6.045771 3.934586 5.446123 6.595174 3.439734 3.441425 2.180263 2.180267 1.096029 6.985135 5.036681 6.300128 6.808816 7.694979 6.832298 8.851229 9.130125 7.453580 5.950929 5.954656 9.802231 4.346104 4.347718 7.027215 2.527722 2.511070 0.000000 C15H18N2O7 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 0 320.1696999999998 AuxInfo=1/0/N:24,22,23,20,21,11,12,15,18,17,10,14,16,13,19,9,8,4,5,6,1,2,7,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,18.1,20.1,22.1,23.1/rA:42OO1OO1OO1O1NNCCCC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s2s10;s4s8;s9s14;s5s6s12;;s3s17;s3s7s9;s17;s17;s20;s21;s22s23;s10;s11;s11;s12;s12;s8;s15;s15;s9;s18;s18;s1;s20;s21;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2646170 0.1667781 0.1214550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13943 LenP2D= 43109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.06D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1216.50233226244 -1216.19253996810 0.309792294344 -1216.84133114519 -0.648791177089 -1216.84853489636 -0.007203751170 -1217.02843123333 -0.179896336974 -1217.04589396207 -0.017462728746 -1217.04848196206 -0.002587999984 -1217.04869150186 -0.000209539796 -1217.04871592944 -0.000024427588 -1217.04907971722 -0.000363787772 -1217.04908074077 -0.000001023553 -1217.04907699115 0.000003749617 -1217.04908377813 -0.000006786974 -1217.04908390821 -0.000000130084 -1217.04908391123 -0.000000003023 -1217.04908391176 -0.000000000532 -1217.04908391183 -0.000000000066 -1217.04908391192 -0.000000000092 -1217.04908391 18 1.211509756107e+03 -7.050418595478e+03 2.520960526923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.94D+02 6.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.43D+02 2.73D+00. 126 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.51D-01 5.45D-02. 126 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.57D-04 9.92D-04. 98 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.04D-08 1.48D-05. 14 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 4.88D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.41D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.751 0.843 201.835 13.993 9.189 161.076 342.209 -13.374 353.874 45.378 17.854 329.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6541.700S 2018-02-20T23:17:14.000+01:00 -18.82382 -18.81647 -18.81262 -18.78122 -18.77355 -18.76533 -18.73722 -14.05106 -14.02348 -10.06256 -10.05308 -10.04136 -10.00192 -9.96637 -9.96540 -9.95718 -9.93081 -9.92429 -9.92140 -9.91306 -9.91172 -9.91099 -9.90852 -9.90484 -1.03081 -1.02277 -1.02091 -0.95122 -0.94995 -0.94313 -0.93889 -0.87127 -0.85192 -0.78261 -0.74986 -0.71572 -0.69889 -0.67808 -0.67416 -0.63179 -0.61645 -0.57886 -0.55967 -0.55124 -0.54541 -0.53737 -0.52969 -0.50361 -0.48354 -0.46614 -0.46434 -0.45685 -0.44921 -0.43843 -0.43601 -0.42697 -0.42196 -0.41895 -0.41294 -0.40407 -0.40326 -0.39731 -0.38705 -0.37834 -0.37311 -0.37208 -0.36864 -0.35821 -0.35253 -0.34876 -0.34122 -0.33083 -0.32972 -0.32430 -0.32018 -0.31743 -0.31441 -0.29903 -0.28983 -0.28172 -0.26401 -0.25579 -0.24843 -0.24577 -0.24065 -0.23025 -0.22988 -0.22241 -0.20201 -0.06564 -0.05792 -0.05465 -0.04211 -0.03483 -0.02501 0.02694 0.03213 0.04442 0.05706 0.06421 0.08462 0.08761 0.09521 0.10332 0.10613 0.11590 0.11867 0.12127 0.13083 0.13199 0.13315 0.13767 0.14184 0.14838 0.15201 0.15754 0.16302 0.16429 0.17094 0.17308 0.17989 0.18664 0.18822 0.19629 0.21088 0.21665 0.22231 0.23219 0.23783 0.23973 0.25150 0.26217 0.26532 0.26790 0.27503 0.27925 0.28208 0.29418 0.29734 0.30328 0.31006 0.31379 0.31733 0.32920 0.33384 0.33942 0.34551 0.35078 0.35124 0.35918 0.36253 0.36398 0.37457 0.37655 0.38048 0.39022 0.39205 0.40009 0.40298 0.41013 0.41480 0.42091 0.42441 0.43672 0.44497 0.44828 0.46211 0.46860 0.47466 0.47582 0.48203 0.49058 0.49618 0.50817 0.51278 0.52941 0.53902 0.56267 0.57552 0.58227 0.59391 0.60644 0.60970 0.62033 0.62433 0.62964 0.63836 0.64479 0.65853 0.67687 0.68460 0.69602 0.70979 0.71180 0.72263 0.75667 0.75746 0.77150 0.77753 0.78655 0.79438 0.80778 0.81496 0.82306 0.83312 0.84993 0.85203 0.86465 0.86726 0.87929 0.89255 0.90261 0.90548 0.92103 0.93441 0.95551 0.96453 0.98040 0.98427 0.98702 0.99570 1.00794 1.02157 1.03440 1.05426 1.08350 1.09627 1.10714 1.12321 1.12939 1.13400 1.15137 1.17642 1.20872 1.23482 1.24421 1.26592 1.28403 1.34571 1.35553 1.36691 1.40775 1.43091 1.49072 1.51148 1.55436 1.61164 1.67948 1.70608 1.72073 1.73227 1.74231 22.29343 22.33989 22.35514 22.41580 22.43941 22.51792 22.55762 22.56562 22.58519 22.59490 22.61598 22.65623 22.66366 22.67200 22.77753 31.45685 31.51540 41.43638 41.45215 41.50741 41.52804 41.53699 41.54031 41.56131 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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.415798 -0.218473 -0.279695 -0.267965 -0.407839 -0.247510 -0.347092 -0.394453 -0.361273 -0.134211 -0.434996 -0.497353 0.178616 0.249336 -0.532902 0.198557 0.462064 -0.481025 0.355091 -0.386316 -0.379270 -0.231036 -0.223967 -0.240259 0.305250 0.265797 0.243673 0.266507 0.270334 0.371661 0.264756 0.256489 0.338194 0.244985 0.226172 0.381177 0.251722 0.233903 0.379859 0.279093 0.227424 0.230771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O N N C C C C C C C C C C C C C C C -0.034621 -0.218473 -0.279695 -0.267965 -0.027980 -0.247510 -0.347092 -0.022793 -0.023079 0.171039 0.074474 0.039488 0.178616 0.249336 -0.011657 0.198557 0.462064 -0.009868 0.355091 -0.134594 -0.145366 0.048057 0.003457 -0.009488 0.00000 1.10004355e+00 5.49989348e-01 -2.22436594e-01 2.13750674e+02 8.42640884e-01 2.01834809e+02 1.39930162e+01 9.18862815e+00 1.61075955e+02 -2.6277 0.0001 0.0005 0.0008 6.3077 9.9036 20.5002 26.1236 28.9300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8213 25.9134 28.9263 37.2311 44.9036 56.3505 59.1604 67.2593 73.5732 87.0040 90.4027 92.6454 126.0563 154.4656 167.5691 177.8306 199.9655 213.7360 259.8900 268.4759 299.1961 315.9663 351.8095 388.3969 406.9010 415.2969 425.1424 461.5297 485.3540 515.6848 524.7637 548.7647 571.7948 579.5722 595.1758 616.1356 618.5541 626.6060 641.4793 660.6627 695.6586 707.6729 710.0153 743.5205 763.6074 766.9333 774.5999 817.9576 819.3414 833.4285 867.8826 880.3613 902.7132 937.6553 940.3958 951.9559 972.3248 985.1355 990.7423 993.4699 1015.4208 1022.2802 1025.8191 1035.5747 1075.8778 1091.4719 1101.6018 1102.7227 1146.3731 1174.8930 1189.1974 1210.1351 1218.9074 1224.0019 1226.6278 1235.3734 1254.6316 1256.8845 1269.0454 1283.9877 1303.7746 1328.7435 1336.7617 1337.3690 1345.7307 1362.5104 1386.8513 1388.4040 1440.9043 1443.1459 1443.4028 1462.8472 1467.8320 1484.7886 1489.2369 1533.8394 1595.0138 1609.6316 1613.7230 1642.0256 1656.9715 1676.0582 2988.7658 3014.2387 3019.7805 3033.5045 3042.8521 3065.2737 3090.0643 3116.1944 3116.3632 3119.5060 3132.8773 3143.3878 3153.7886 3171.5399 3336.2109 3506.6482 3519.0886 3573.9214 6.3848 8.1764 7.2917 6.8526 6.6239 6.2214 4.9634 7.7329 4.8001 6.0185 5.3993 4.0542 6.4530 5.8689 5.0848 5.2191 7.6974 4.0514 3.5905 6.2178 5.0645 4.3642 2.7437 3.3425 2.8483 4.9460 3.9243 4.0636 3.5742 2.9927 2.3870 1.2639 2.1356 3.3591 4.0249 4.1162 5.1662 2.4325 4.0290 1.4256 5.8681 1.8872 4.2697 3.8028 1.3643 1.8687 1.7528 3.4902 3.1896 3.9209 1.2420 5.1543 4.4151 1.5493 3.0997 3.4929 1.8445 1.3746 6.0449 2.7092 1.3228 2.4338 2.1853 2.9033 2.1146 1.5174 2.6528 4.7603 2.2277 1.0576 1.1134 1.6121 1.7151 2.7816 1.4657 1.1727 1.6779 1.5347 1.7497 1.4531 1.3992 1.2723 1.4011 1.3956 1.2436 1.5410 7.2897 1.7415 1.1026 1.7378 1.2610 1.1397 1.0878 2.2112 1.9079 1.7919 6.1124 8.5285 6.1820 5.0837 8.1141 8.6611 1.0663 1.0648 1.0643 1.0800 1.0585 1.0946 1.1022 1.1061 1.0994 1.0890 1.0893 1.0904 1.0969 1.1000 1.0842 1.0639 1.0642 1.0780 0.0012 0.0032 0.0036 0.0056 0.0079 0.0116 0.0102 0.0206 0.0153 0.0268 0.0260 0.0205 0.0604 0.0825 0.0841 0.0972 0.1813 0.1090 0.1429 0.2641 0.2671 0.2567 0.2001 0.2971 0.2778 0.5026 0.4179 0.5100 0.4961 0.4689 0.3873 0.2243 0.4114 0.6648 0.8400 0.9207 1.1646 0.5627 0.9768 0.3666 1.6732 0.5568 1.2682 1.2386 0.4687 0.6476 0.6196 1.3758 1.2616 1.6046 0.5512 2.3537 2.1198 0.8026 1.6151 1.8650 1.0274 0.7860 3.4959 1.5754 0.8036 1.4986 1.3549 1.8344 1.4422 1.0650 1.8967 3.4105 1.7249 0.8601 0.9277 1.3910 1.5014 2.4554 1.2993 1.0545 1.5561 1.4284 1.6602 1.4114 1.4013 1.3235 1.4752 1.4707 1.3270 1.6856 8.2608 1.9779 1.3488 2.1324 1.5479 1.4369 1.3809 2.8721 2.4930 2.4839 9.1620 13.0189 9.4849 8.0759 13.1256 14.3352 5.6119 5.6999 5.7184 5.8557 5.7742 6.0597 6.2009 6.3281 6.2905 6.2439 6.2990 6.3481 6.4278 6.5190 7.1102 7.7077 7.7650 8.1124 0.0904 0.7044 0.9012 0.8691 0.7954 0.7523 0.1081 0.7854 4.4905 1.4280 4.3405 4.5102 11.6273 3.8519 0.9346 3.2764 7.7648 3.2055 0.6567 9.4959 3.3679 3.7295 9.6027 9.1826 0.0212 25.6621 12.0566 2.6470 45.4348 25.0330 25.4478 97.4301 118.2951 47.4963 20.9919 2.1618 0.1323 18.9241 18.9350 118.7675 32.0936 65.8371 13.9265 38.5115 71.5208 36.1501 83.9165 8.4537 10.1731 9.8291 0.6528 22.0869 111.2540 2.0782 17.5851 4.9278 15.4366 0.1165 2.3510 31.8352 0.3535 108.8903 5.8280 248.1546 225.2094 4.5832 15.0099 95.9579 12.5977 1.1477 0.6763 97.0582 89.3095 23.7425 6.8067 7.7596 87.2745 13.0984 33.4543 24.2519 9.9624 1.7708 37.4057 7.1718 11.7498 28.2141 5.5915 42.9025 24.6696 12.4293 27.3356 12.1105 22.8510 43.6880 248.5297 335.0158 4.1791 65.1950 2.9078 336.3191 258.9375 175.8632 3.8512 15.8202 3.7953 8.7879 34.6615 1.5318 17.1833 3.1610 5.8851 5.6862 17.0937 7.8970 28.5050 8.2132 267.2426 29.3324 29.3168 50.2224 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 -0.03 0.23 0.00 0.06 0.16 0.02 -0.01 -0.05 0.05 0.02 -0.05 -0.04 -0.05 -0.15 0.00 0.03 -0.17 0.04 0.02 -0.05 0.05 0.02 -0.03 0.00 -0.01 -0.10 0.11 0.02 0.02 0.09 0.02 -0.04 -0.03 0.01 -0.04 0.07 0.02 0.14 0.03 0.02 -0.06 0.00 0.03 -0.10 -0.02 0.00 -0.12 -0.04 -0.01 0.05 0.03 0.01 0.02 0.02 0.00 -0.06 -0.02 0.01 -0.01 -0.12 -0.04 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