Gaussian 09 GINC-KIMIK2079 CBGUSER 000195256 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.13699999999983 0 1 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24410.inp" -scrdir="/scratch/" chk=000195256.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 000195256 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 21 21 22 12 15 11 30 13 32 14 33 15 34 17 19 20 16 17 31 18 19 20 12 13 23 16 24 14 25 15 26 27 28 29 18 35 36 21 22 22 37 38 1.4419 1.4335 1.4189 1.0017 1.4369 0.9853 1.4193 0.9854 1.4035 0.988 1.2226 1.1994 1.1983 1.4805 1.3908 1.0145 1.4644 1.4455 1.4476 1.5405 1.5504 1.1192 1.5417 1.1164 1.5471 1.1128 1.5476 1.1238 1.114 1.1169 1.1192 1.5352 1.1179 1.1204 1.5154 1.5156 1.338 1.0806 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 14 15 16 16 17 18 18 19 2 2 2 12 12 13 1 1 1 11 11 16 3 3 3 11 11 14 4 4 4 13 13 15 1 1 1 5 5 14 9 9 9 12 12 28 6 6 9 10 10 10 17 17 35 7 7 10 8 8 10 19 19 22 20 20 21 1 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 30 32 33 34 17 31 31 19 20 20 12 13 23 13 23 23 11 16 24 16 24 24 11 14 25 14 25 25 13 15 26 15 26 26 5 14 27 14 27 27 12 28 29 28 29 29 9 18 18 17 35 36 35 36 36 10 21 21 10 22 22 22 37 37 21 38 38 119.1035 112.2215 109.877 111.2738 113.2851 120.7195 116.4744 122.3588 123.6272 123.5466 110.8437 112.1592 109.0844 103.5088 110.4757 111.7658 109.6102 111.5074 104.7369 106.1229 112.0793 110.4478 111.6654 107.7063 103.1604 109.8799 113.3654 111.3626 110.9708 110.7503 110.8502 103.0309 112.2373 109.2679 110.3138 108.1021 113.1906 102.622 111.5896 105.0058 115.5564 111.8882 109.316 108.9733 109.0765 109.9942 107.4892 121.7289 123.45 114.8198 110.8522 108.8608 108.9406 110.7191 109.6867 107.7065 124.684 130.9199 104.3651 124.5843 131.0718 104.2925 110.1409 120.0139 129.8452 110.1552 119.9857 129.8592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 12 12 12 30 30 30 32 32 32 33 33 33 34 34 34 17 17 17 31 31 31 16 16 31 31 19 19 19 20 20 20 18 18 20 20 18 18 19 19 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 1 1 1 11 11 11 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 13 13 13 26 26 26 6 6 6 9 9 9 7 7 10 10 8 8 10 10 19 19 37 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 15 15 15 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 11 16 24 5 14 27 12 13 23 11 14 25 13 15 26 1 14 27 12 28 29 12 28 29 6 18 6 18 17 35 36 17 35 36 7 21 7 21 8 22 8 22 1 16 24 1 16 24 1 16 24 3 14 25 3 14 25 3 14 25 9 28 29 9 28 29 9 28 29 4 15 26 4 15 26 4 15 26 1 5 27 1 5 27 1 5 27 10 35 36 10 35 36 22 37 22 37 21 38 21 38 20 38 20 38 30.1627 151.59 -90.1543 -98.3295 25.8084 151.0396 24.6401 -98.0829 145.2786 70.1542 -169.7007 -51.3163 71.2173 -54.0474 -172.0462 86.047 -39.0465 -164.9487 61.1739 -177.8921 -60.682 -111.3289 9.6051 126.8152 -0.9055 178.6879 171.147 -9.2596 -75.0889 46.9292 164.1247 87.4113 -150.5706 -33.3752 -12.8958 168.9394 -177.3406 4.4946 13.495 -168.8654 177.9547 -4.4057 178.1894 61.1307 -64.0695 -59.8783 -176.937 57.8629 62.4552 -54.6036 -179.8037 -91.1584 155.3711 29.3837 145.1156 31.6451 -94.3423 21.5267 -91.9438 142.0688 105.8636 -15.2091 -132.8685 -133.0861 105.8412 -11.8182 -8.5589 -129.6316 112.709 140.6991 -94.8221 27.8774 -103.1168 21.362 144.0614 23.0787 147.5575 -89.743 71.8049 -165.983 -46.1234 -52.6187 69.5935 -170.5469 -174.7251 -52.513 67.3466 -6.7433 -127.6689 113.6004 173.6713 52.7456 -65.9851 179.1784 -0.7449 -2.8187 177.2579 179.9804 0.0042 2.5583 -177.4179 0.1596 -179.8672 -179.9268 0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11464 LenP2D= 36341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.78D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00256 0.00316 0.00399 0.00571 0.00668 0.00784 0.00959 0.01022 0.01073 0.01151 0.01250 0.01539 0.01694 0.01992 0.02107 0.02512 0.02869 0.03395 0.03620 0.03913 0.04239 0.04434 0.04726 0.04811 0.04932 0.05181 0.05325 0.05359 0.05711 0.05937 0.06316 0.06581 0.06668 0.06870 0.07171 0.07531 0.08221 0.09309 0.09715 0.09868 0.10171 0.11356 0.14086 0.14525 0.15474 0.15733 0.15962 0.15973 0.16162 0.16410 0.16701 0.17303 0.17630 0.18535 0.19831 0.20870 0.21306 0.22367 0.22567 0.22740 0.23918 0.24759 0.25009 0.25190 0.25560 0.26506 0.27022 0.27952 0.28496 0.28783 0.29603 0.29748 0.30193 0.30802 0.31284 0.31585 0.31655 0.31820 0.31941 0.31984 0.32017 0.32370 0.32462 0.34512 0.34679 0.35423 0.35920 0.35996 0.36860 0.38366 0.39055 0.40261 0.42739 0.43042 0.44789 0.45805 0.47618 0.49437 0.50360 0.50452 0.51393 0.52501 0.56195 0.82230 0.95993 1.02740 1.05370 RFO step: Lambda=-7.44614313D-07. 1 2 3 0.00168131 0.00000107 0.00000000 0.00000159 0.00000145 0.00000145 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.83923 2.81861 2.74971 1.91138 2.80900 1.87240 2.76797 1.87870 2.71628 1.89678 2.41500 2.38750 2.36134 2.78483 2.58509 1.95015 2.78047 2.66575 2.71201 2.92857 2.92718 2.10203 2.93792 2.09777 2.92695 2.08661 2.91240 2.08373 2.08112 2.08436 2.08808 2.92093 2.08980 2.08192 2.84295 2.84966 2.57255 2.05924 2.05945 2.04806 1.92649 1.89093 1.88021 1.92354 2.14934 2.07806 2.05578 2.19700 2.16430 1.91915 1.97764 1.84119 1.93341 1.95882 1.86097 1.89140 1.94164 1.81715 1.89242 1.99427 1.90542 1.90930 1.90339 1.83271 1.93977 1.99090 1.89324 1.90402 1.93728 1.93333 1.87005 1.88358 1.89315 1.94667 1.98365 1.87107 1.77782 1.94901 1.88309 1.99479 2.01702 1.88115 1.89982 1.85723 1.91614 1.88812 2.15431 2.10145 2.02688 1.99531 1.90441 1.86725 1.91673 1.86895 1.90903 2.18441 2.23623 1.86250 2.18527 2.25152 1.84619 1.89724 2.12741 2.25847 1.89945 2.12647 2.25726 0.27945 2.43550 -1.81605 -1.39804 0.76430 2.86459 -1.12721 3.00645 0.96337 1.05773 -3.08502 -1.02863 1.72141 -0.37078 -2.49769 1.89400 -0.22543 -2.43159 1.51887 -2.69019 -0.64616 -1.62646 0.44766 2.49168 -0.06428 3.04208 3.08101 -0.09581 -1.25899 0.89473 2.95828 1.97011 -2.15936 -0.09580 0.07600 -3.07520 3.14043 -0.01076 -0.03584 3.08555 -3.10202 0.01936 -2.99258 1.23925 -0.90479 -0.90931 -2.96066 1.17848 1.15913 -0.89222 -3.03627 -1.62509 2.61568 0.48987 2.49664 0.45422 -1.67159 0.44624 -1.59617 2.56120 2.46701 0.37973 -1.65968 -1.69473 2.50117 0.46176 0.44720 -1.64008 2.60369 2.65501 -1.50658 0.60496 -1.54534 0.57626 2.68780 0.57452 2.69612 -1.47553 0.92216 3.10555 -1.03394 -1.20189 0.98150 3.12520 3.00349 -1.09631 1.04739 -2.04175 2.09437 0.02320 1.13393 -1.01313 -3.08431 3.12844 -0.00099 -0.00317 -3.13260 3.09895 -0.03914 -0.02139 3.12370 0.01509 -3.13035 -3.13988 -0.00213 -0.00003 -0.00019 -0.00011 0.00016 -0.00006 -0.00004 0.00004 -0.00001 0.00014 0.00005 -0.00013 -0.00007 0.00016 -0.00006 -0.00018 -0.00010 -0.00014 0.00005 -0.00008 0.00002 0.00000 -0.00001 0.00010 0.00000 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00008 0.00012 -0.00009 -0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00005 0.00002 0.00007 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00007 0.00001 0.00006 -0.00013 0.00001 0.00008 0.00006 -0.00001 -0.00001 -0.00009 0.00011 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 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0.00071 -0.00021 0.00068 0.00083 -0.00008 0.00082 0.00097 0.00005 0.00032 0.00020 0.00017 -0.00011 -0.00023 -0.00027 0.00057 0.00039 0.00039 0.00021 0.00015 0.00007 -0.00005 -0.00014 -0.00020 -0.00011 0.00000 0.00009 -0.00032 -0.00063 -0.00037 0.00022 -0.00040 -0.00008 0.00023 -0.00009 0.00042 0.00005 -0.00028 -0.00002 0.00018 -0.00016 -0.00030 -0.00030 -0.00042 0.00022 -0.00033 0.00015 0.00008 0.00007 0.00041 0.00000 0.00001 0.00003 0.00007 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00012 0.00003 0.00007 0.00000 -0.00001 0.00000 0.00006 0.00036 0.00024 -0.00045 0.00067 -0.00048 -0.00019 -0.00006 -0.00002 0.00006 -0.00004 -0.00021 0.00056 -0.00005 0.00011 -0.00037 0.00011 -0.00035 0.00044 0.00036 -0.00042 -0.00011 0.00026 -0.00003 0.00001 -0.00008 0.00005 -0.00021 -0.00046 0.00048 0.00003 0.00020 0.00000 -0.00027 -0.00001 0.00073 0.00047 -0.00037 -0.00079 0.00006 -0.00006 -0.00001 0.00027 -0.00042 0.00011 0.00010 -0.00007 -0.00011 0.00019 -0.00049 0.00013 0.00035 0.00045 -0.00041 -0.00003 -0.00032 0.00040 -0.00008 0.00018 -0.00020 0.00003 0.00002 0.00013 -0.00015 -0.00003 -0.00005 0.00008 0.00144 0.00172 0.00161 -0.00164 -0.00159 -0.00098 -0.00114 -0.00090 -0.00063 0.00146 0.00148 0.00122 0.00132 0.00106 0.00108 -0.00179 -0.00246 -0.00170 -0.00071 -0.00129 -0.00103 -0.00081 -0.00139 -0.00113 0.00042 0.00092 0.00053 0.00102 -0.00023 0.00011 0.00034 0.00012 0.00046 0.00069 -0.00051 -0.00026 -0.00082 -0.00057 -0.00013 0.00013 0.00017 0.00043 -0.00013 0.00000 0.00022 -0.00047 -0.00034 -0.00012 -0.00088 -0.00074 -0.00053 -0.00049 -0.00057 -0.00029 -0.00026 -0.00035 -0.00006 -0.00013 -0.00022 0.00007 0.00110 0.00145 0.00151 0.00121 0.00156 0.00161 0.00083 0.00118 0.00124 -0.00083 -0.00039 -0.00060 -0.00058 -0.00014 -0.00035 -0.00072 -0.00028 -0.00049 0.00061 0.00087 -0.00044 0.00076 0.00102 -0.00029 0.00080 0.00105 -0.00026 0.00037 0.00021 0.00024 -0.00010 -0.00026 -0.00024 0.00076 0.00053 0.00050 0.00028 0.00017 0.00002 -0.00011 -0.00026 -0.00024 -0.00007 0.00001 0.00017 2.83891 2.81798 2.74934 1.91160 2.80860 1.87232 2.76820 1.87861 2.71671 1.89683 2.41472 2.38748 2.36152 2.78467 2.58480 1.94985 2.78005 2.66597 2.71167 2.92872 2.92726 2.10210 2.93833 2.09777 2.92696 2.08664 2.91247 2.08373 2.08110 2.08434 2.08809 2.92090 2.08979 2.08196 2.84282 2.84969 2.57262 2.05924 2.05944 2.04806 1.92655 1.89129 1.88045 1.92310 2.15001 2.07758 2.05559 2.19694 2.16428 1.91921 1.97760 1.84098 1.93397 1.95877 1.86108 1.89103 1.94175 1.81680 1.89285 1.99463 1.90500 1.90918 1.90365 1.83267 1.93977 1.99082 1.89330 1.90381 1.93682 1.93380 1.87008 1.88378 1.89314 1.94640 1.98364 1.87180 1.77829 1.94864 1.88230 1.99485 2.01696 1.88114 1.90009 1.85681 1.91625 1.88822 2.15425 2.10135 2.02707 1.99482 1.90454 1.86759 1.91718 1.86853 1.90900 2.18409 2.23663 1.86242 2.18545 2.25132 1.84622 1.89726 2.12754 2.25832 1.89942 2.12642 2.25734 0.28090 2.43722 -1.81444 -1.39969 0.76271 2.86361 -1.12835 3.00555 0.96274 1.05918 -3.08354 -1.02741 1.72273 -0.36973 -2.49661 1.89221 -0.22789 -2.43329 1.51816 -2.69147 -0.64720 -1.62727 0.44627 2.49055 -0.06385 3.04300 3.08154 -0.09479 -1.25921 0.89484 2.95863 1.97024 -2.15890 -0.09511 0.07548 -3.07546 3.13961 -0.01134 -0.03597 3.08567 -3.10185 0.01980 -2.99270 1.23926 -0.90457 -0.90978 -2.96100 1.17836 1.15826 -0.89297 -3.03680 -1.62558 2.61511 0.48958 2.49638 0.45388 -1.67164 0.44611 -1.59639 2.56127 2.46812 0.38119 -1.65817 -1.69353 2.50273 0.46337 0.44803 -1.63890 2.60493 2.65418 -1.50697 0.60436 -1.54591 0.57612 2.68745 0.57380 2.69584 -1.47602 0.92277 3.10642 -1.03438 -1.20113 0.98252 3.12491 3.00428 -1.09525 1.04713 -2.04138 2.09459 0.02343 1.13383 -1.01339 -3.08454 3.12919 -0.00045 -0.00267 -3.13232 3.09912 -0.03912 -0.02150 3.12344 0.01485 -3.13042 -3.13987 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000043 0.009097 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021631e-06 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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 21 21 22 12 15 11 30 13 32 14 33 15 34 17 19 20 16 17 31 18 19 20 12 13 23 16 24 14 25 15 26 27 28 29 18 35 36 21 22 22 37 38 1.5025 1.4915 1.4551 1.0115 1.4865 0.9908 1.4647 0.9942 1.4374 1.0037 1.278 1.2634 1.2496 1.4737 1.368 1.032 1.4714 1.4107 1.4351 1.5497 1.549 1.1123 1.5547 1.1101 1.5489 1.1042 1.5412 1.1027 1.1013 1.103 1.105 1.5457 1.1059 1.1017 1.5044 1.508 1.3613 1.0897 1.0898 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 12 11 13 14 15 16 16 17 18 18 19 2 2 2 12 12 13 1 1 1 11 11 16 3 3 3 11 11 14 4 4 4 13 13 15 1 1 1 5 5 14 9 9 9 12 12 28 6 6 9 10 10 10 17 17 35 7 7 10 8 8 10 19 19 22 20 20 21 1 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 30 32 33 34 17 31 31 19 20 20 12 13 23 13 23 23 11 16 24 16 24 24 11 14 25 14 25 25 13 15 26 15 26 26 5 14 27 14 27 27 12 28 29 28 29 29 9 18 18 17 35 36 35 36 36 10 21 21 10 22 22 22 37 37 21 38 38 117.3451 110.3798 108.3423 107.728 110.211 123.1481 119.0642 117.7874 125.8787 124.0053 109.9593 113.3104 105.4923 110.7763 112.2323 106.6258 108.3692 111.2475 104.1151 108.4274 114.2633 109.1723 109.3948 109.056 105.0064 111.1404 114.0702 108.4749 109.0924 110.9978 110.7715 107.1457 107.9215 108.4693 111.5361 113.6548 107.2043 101.8616 111.6701 107.8931 114.2928 115.5667 107.7818 108.8518 106.4114 109.7868 108.1815 123.433 120.4045 116.1316 114.3231 109.1144 106.9853 109.8205 107.0828 109.3794 125.1574 128.1268 106.7133 125.2068 129.0026 105.7788 108.7037 121.8913 129.4005 108.8305 121.8379 129.3313 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 12 12 12 30 30 30 32 32 32 33 33 33 34 34 34 17 17 17 31 31 31 16 16 31 31 19 19 19 20 20 20 18 18 20 20 18 18 19 19 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 1 1 1 11 11 11 24 24 24 3 3 3 11 11 11 25 25 25 4 4 4 13 13 13 26 26 26 6 6 6 9 9 9 7 7 10 10 8 8 10 10 19 19 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 12 12 12 15 15 15 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 11 16 24 5 14 27 12 13 23 11 14 25 13 15 26 1 14 27 12 28 29 12 28 29 6 18 6 18 17 35 36 17 35 36 7 21 7 21 8 22 8 22 1 16 24 1 16 24 1 16 24 3 14 25 3 14 25 3 14 25 9 28 29 9 28 29 9 28 29 4 15 26 4 15 26 4 15 26 1 5 27 1 5 27 1 5 27 10 35 36 10 35 36 22 37 22 37 21 38 21 38 20 38 20 16.0115 139.5436 -104.052 -80.102 43.791 164.1289 -64.5844 172.2571 55.197 60.6032 -176.7584 -58.936 98.6297 -21.2443 -143.1069 108.5181 -12.9159 -139.3197 87.0251 -154.1363 -37.0225 -93.1894 25.6492 142.763 -3.6829 174.2986 176.5291 -5.4895 -72.1347 51.2641 169.4971 112.8791 -123.7221 -5.4891 4.3543 -176.1961 179.9336 -0.6168 -2.0533 176.7887 -177.7326 1.1094 -171.4621 71.004 -51.8405 -52.0997 -169.6336 67.5219 66.4133 -51.1206 -173.9652 -93.111 149.8674 28.0675 143.0468 26.0251 -95.7748 25.5677 -91.454 146.7461 141.3495 21.7572 -95.0925 -97.1011 143.3066 26.4569 25.6226 -93.9697 149.1806 152.1208 -86.3207 34.6618 -88.5414 33.0171 153.9996 32.9175 154.476 -84.5416 52.8356 177.9346 -59.2405 -68.8631 56.2359 179.0608 172.0872 -62.8138 60.011 -116.9837 119.9988 1.3291 64.9694 -58.048 -176.7178 179.2461 -0.0567 -0.1819 -179.4847 177.5569 -2.2427 -1.2256 178.9748 0.8643 -179.3558 -179.9017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 300.13699999999983 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719233 0.000000 3.916602 3.123292 0.000000 3.042121 4.365829 3.499195 0.000000 2.296728 4.547607 3.140501 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0.07939 0.10018 1.17443 0.81407 0.76513 0.54009 0.79205 0.91716 0.89692 0.14498 0.04969 0.15759 1.17443 0.81407 0.76550 0.53781 0.81950 0.91055 0.87552 0.19068 0.03874 0.12047 0.50946 0.24073 0.51648 0.25352 0.50883 0.22028 0.50265 0.21676 0.51249 0.23051 0.50162 0.23729 0.50405 0.23137 0.46012 0.16566 0.49755 0.18607 0.48600 0.15054 0.49060 0.16471 0.48027 0.15760 0.50063 0.23579 0.49694 0.22283 0.51120 0.21202 0.51116 0.21199 -4.5192 -0.5437 0.4253 4.5716 -139.2220 -142.4135 -115.2446 -14.4381 0.1354 1.2528 -6.9286 -10.1201 17.0488 -14.4381 0.1354 1.2528 -194.7014 -1.4741 6.6054 12.6494 -5.2878 -83.2225 -87.8188 -7.1742 20.8944 6.5057 -8857.6495 -1259.7635 -1193.6487 -471.3994 -298.1162 -241.3950 92.1146 -386.8309 54.5820 -1676.6940 -1518.7320 -392.7857 88.2839 -77.6167 -108.2480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.13699999999983 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817944 0.000000 3.957358 3.166213 0.000000 2.794127 4.212833 3.667050 0.000000 2.451778 4.409056 2.832739 3.745925 0.000000 4.922649 2.679125 5.569412 6.275671 5.954656 0.000000 5.530005 5.748904 8.270913 6.582886 7.817078 4.655939 0.000000 8.069720 5.639058 8.756444 8.432847 9.663103 4.333477 4.694744 0.000000 3.668033 3.510163 5.964450 5.400276 5.489397 2.330437 2.895065 5.024113 0.000000 6.339410 4.980129 8.003371 7.143554 8.254916 3.490722 2.374583 2.385120 3.081931 0.000000 2.519261 1.455084 2.472339 3.330401 3.004432 3.421277 5.882547 6.771889 3.496061 5.683206 0.000000 1.502457 2.510698 3.757807 3.102488 3.243355 3.536342 4.713563 6.642191 2.562465 5.070865 1.549734 0.000000 2.955342 2.391808 1.486458 2.484029 2.874577 4.855928 6.936225 7.750245 4.877819 6.818747 1.548997 2.572472 0.000000 2.441265 3.741381 2.408494 1.464747 2.465231 5.937770 7.152785 8.744940 5.385740 7.517576 2.599127 2.840517 1.548875 0.000000 1.491546 4.199116 3.120895 2.474241 1.437395 5.856736 6.949295 9.115527 5.005018 7.595368 2.778662 2.557514 2.498662 1.541176 0.000000 2.411161 3.194288 4.946226 4.600909 4.069355 2.883695 4.075724 6.301107 1.473670 4.498438 2.607461 1.554681 3.970115 4.320867 3.695487 0.000000 4.716003 3.307437 6.194629 6.165534 6.224432 1.277962 3.406145 4.014951 1.367972 2.535256 3.809954 3.388103 5.237837 6.069676 5.892801 2.499541 0.000000 6.059002 4.594261 7.626130 7.323917 7.735720 2.453931 3.005883 2.985324 2.474482 1.471363 5.263356 4.764405 6.608566 7.418917 7.309449 3.873504 1.545689 0.000000 6.122460 5.558273 8.330573 6.842401 8.299104 4.442418 1.263410 3.529878 3.264522 1.410652 5.992317 5.074423 7.009042 7.429981 7.452063 4.587323 3.303822 2.566656 0.000000 7.383207 5.492137 8.560904 7.771879 9.204489 4.276939 3.546810 1.249567 4.362155 1.435133 6.431888 6.043686 7.407775 8.219643 8.522697 5.698329 3.629598 2.566403 2.330592 0.000000 7.123340 6.367746 9.088103 7.328544 9.317533 5.590394 2.491284 3.546384 4.637856 2.339626 6.915547 6.093722 7.719990 8.114307 8.353572 5.874751 4.589219 3.774361 1.504423 2.335041 0.000000 7.782726 6.325430 9.202503 7.840544 9.793742 5.510550 3.552052 2.491429 5.134347 2.347459 7.133945 6.582321 7.924418 8.537447 8.922988 6.412734 4.727731 3.774485 2.330238 1.507976 1.361333 0.000000 2.778957 2.121995 2.469832 4.119843 2.565888 3.561742 6.501265 7.402315 3.836903 6.303333 1.112348 2.150686 2.173176 3.097970 2.876635 2.744601 4.118292 5.648040 6.695317 7.136470 7.747431 7.966652 0.000000 2.131692 2.711878 4.274325 2.804221 4.120038 3.784271 4.136914 6.125892 2.627438 4.552670 2.182644 1.110090 2.873604 3.061555 3.160066 2.189873 3.424644 4.570395 4.398607 5.420479 5.241359 5.764754 3.072864 0.000000 3.716771 2.388379 2.147718 2.547932 3.961435 5.002729 6.910494 7.304166 5.150178 6.606072 2.168554 3.103791 1.104188 2.176480 3.418404 4.516080 5.364678 6.584471 6.813412 7.000253 7.332915 7.423967 3.019988 3.032227 0.000000 3.416932 4.545692 2.428472 2.076930 2.778239 6.889727 8.236381 9.681770 6.472049 8.564683 3.486225 3.922213 2.167254 1.102665 2.199716 5.374882 7.110989 8.471801 8.490858 9.203379 9.113301 9.498248 3.837470 4.149542 2.660780 0.000000 2.028004 5.259266 4.063502 2.792088 2.061950 6.805226 7.375023 9.953395 5.695602 8.298025 3.852072 3.392412 3.498952 2.232611 1.101280 4.398493 6.717556 8.077899 7.997886 9.271550 8.868950 9.557518 3.940993 3.863920 4.326703 2.604928 0.000000 2.316012 4.227915 5.582005 4.825994 4.152917 3.889747 4.141614 7.097267 2.093110 5.079638 3.432004 2.145370 4.614116 4.623101 3.711053 1.102996 3.335562 4.520600 4.918924 6.376436 6.231800 6.956485 3.481905 2.713719 5.244896 5.652048 4.162801 0.000000 2.956479 3.189765 4.798346 5.238382 3.941691 2.641861 4.939562 6.622668 2.108306 5.039916 2.651234 2.191128 4.120605 4.669284 3.966960 1.104963 2.672572 4.138325 5.365147 6.198036 6.695638 7.098874 2.363030 3.053725 4.782342 5.635024 4.755971 1.788330 0.000000 4.164290 1.011461 3.974227 5.023617 4.875405 1.700133 5.391114 5.115277 2.990664 4.439515 2.040926 2.761415 3.296233 4.561021 4.768374 2.912633 2.519829 3.825117 5.182672 5.034892 6.128376 6.048851 2.388158 3.047879 3.392718 5.421254 5.810967 4.010532 2.747081 0.000000 4.042636 4.374568 6.764358 5.681656 6.127781 3.230083 1.976230 5.087524 1.031973 2.850243 4.311315 3.149959 5.570837 5.886607 5.479043 2.171230 2.062176 2.576255 2.631131 4.225042 4.050199 4.770939 4.736094 2.970467 5.784107 6.988722 6.024636 2.356543 2.974452 3.934817 0.000000 4.607943 2.900072 0.990831 4.418683 3.596903 5.254597 8.422197 8.394725 6.036837 7.875510 2.642873 4.127426 2.029355 3.281648 3.973649 5.163355 6.046210 7.434158 8.363149 8.337265 9.111567 9.088143 2.576061 4.628237 2.402122 3.375316 4.973307 5.936146 4.895334 3.639473 6.910734 0.000000 2.242964 4.311826 4.254441 0.994166 3.806663 6.006699 5.822754 8.160437 4.799798 6.641376 3.369617 2.678716 2.965223 2.005162 2.405059 4.032806 5.720110 6.831403 6.215084 7.394648 6.779807 7.429406 4.144017 2.302256 3.153433 2.825170 2.605312 4.108100 4.803737 4.975512 4.959325 4.980482 0.000000 3.041063 3.992638 1.946892 3.851889 1.003732 5.801165 8.147568 9.494017 5.711819 8.310926 2.734712 3.447803 2.396240 2.417957 2.017540 4.379584 6.251759 7.778221 8.489565 9.147553 9.456863 9.800264 2.245183 4.288664 3.470130 2.581689 2.826287 4.690794 4.147320 4.541076 6.453028 2.671786 4.117640 0.000000 6.419646 5.462240 8.367820 7.967058 8.154385 3.167906 2.949598 3.776249 2.757662 2.110332 5.950675 5.278675 7.358952 8.052829 7.758025 4.142569 2.184331 1.105875 2.824967 3.291900 4.141670 4.341183 6.225752 5.168569 7.441880 9.129217 8.444800 4.567659 4.378792 4.662016 2.627472 8.228845 7.376844 8.301164 0.000000 6.831836 4.795830 7.905833 7.990452 8.293487 2.516699 4.041788 2.523212 3.362992 2.079841 5.685373 5.456175 7.015167 7.996993 7.980351 4.637159 2.145545 1.101703 3.413059 2.601600 4.377655 4.039761 6.012198 5.314178 6.930011 9.005132 8.826937 5.394328 4.712527 3.953024 3.632244 7.578520 7.597778 8.222274 1.801460 0.000000 7.434474 7.098739 9.621779 7.477483 9.726102 6.519686 2.860982 4.590414 5.316064 3.370540 7.510520 6.571058 8.197647 8.412590 8.652080 6.443791 5.473308 4.756716 2.276608 3.405882 1.089704 2.218983 8.382864 5.648450 7.801187 9.384107 9.052357 6.665353 7.356306 6.953206 4.612673 9.733909 6.885138 9.932031 5.023421 5.431852 0.000000 8.666336 7.023725 9.840278 8.461266 10.628892 6.382414 4.594351 2.869889 6.168604 3.381965 7.913139 7.462111 8.583533 9.219733 9.732206 7.406984 5.706982 4.757506 3.401033 2.279372 2.218453 1.089813 8.788810 6.598038 7.974652 10.126010 10.370529 7.981645 8.083692 6.812932 5.839506 9.691470 8.126037 10.583409 5.352478 4.876288 2.743736 0.000000 0.5303526 0.1362790 0.1323690 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11505 LenP2D= 36501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.26926821868 -1176.08962314123 0.179645077451 -1176.61460662771 -0.524983486478 -1176.67667945819 -0.062072830482 -1176.71538303049 -0.038703572299 -1176.71990827714 -0.004525246648 -1176.72039131373 -0.000483036597 -1176.72042888744 -0.000037573710 -1176.72043167652 -0.000002789071 -1176.72039773080 0.000033945713 -1176.72039840945 -0.000000678648 -1176.72039598865 0.000002420798 -1176.72039991461 -0.000003925956 -1176.72039999435 -0.000000079746 -1176.72039999725 -0.000000002893 -1176.72039999746 -0.000000000210 -1176.72039999758 -0.000000000127 -1176.72040000 17 1.172581296001e+03 -6.608487509281e+03 2.334245531266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77797560e+00 -2.13914453e-01 1.67323801e-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 8 8 8 8 8 8 8 8 7 7 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 -0.014331747 0.013888317 0.017904690 -0.022473646 -0.017471416 -0.016790892 0.024146435 -0.013689786 -0.009828852 -0.016891161 0.028107224 -0.009720320 0.030403205 -0.014865918 0.011071130 0.015447336 -0.020568928 -0.063004484 0.042696227 0.067801043 0.009802379 -0.018517551 -0.071744292 0.032578511 0.001207080 -0.002451968 -0.004297495 0.003116242 -0.002768955 -0.002293326 -0.000025009 0.008886589 0.000049676 -0.000753322 -0.005728112 0.000446673 0.006401763 0.000914280 0.011714007 0.014423622 0.003667194 -0.000041447 0.009166014 0.010839550 0.000273689 -0.008178597 -0.011171949 -0.000481394 -0.002304547 0.016089468 0.067125121 -0.014324246 0.005379643 0.003246508 -0.045961758 -0.077110888 -0.000977748 0.023150496 0.082497843 -0.027109148 0.011400357 0.019301693 0.000968944 -0.005877182 -0.020659485 0.007231977 -0.000448321 0.011069395 0.001841677 -0.003699657 -0.009164547 -0.002408182 -0.003550268 0.003100697 0.007427960 -0.010206205 -0.008771876 0.007316037 0.001838428 -0.002590844 -0.011836521 -0.004462912 0.002994325 -0.009224164 -0.000830906 0.007805703 0.000696404 0.001702846 -0.001509239 0.003538345 -0.006925194 0.002290331 0.003515805 -0.000339419 -0.004775365 -0.001434853 -0.003982921 0.001310031 0.001625141 0.001196602 -0.000322810 -0.005467636 0.000731782 -0.006287787 -0.003745604 0.003192045 0.005058754 -0.007130461 -0.001801271 0.003220932 -0.006768125 -0.004334639 -0.002568847 -0.005814022 0.082497843 0.020353250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.76055941451 -1176.76059053969 -0.000031125179 -1176.76058814385 0.000002395839 -1176.76059124486 -0.000003101010 -1176.76059133688 -0.000000092013 -1176.76059136599 -0.000000029119 -1176.76059137847 -0.000000012471 -1176.76059137895 -0.000000000483 -1176.76059137899 -0.000000000041 -1176.76059137902 -0.000000000025 -1176.76059138 10 1.171622563705e+03 -6.598312682454e+03 2.329565138362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811524 -18.808287 -18.785241 -18.781363 -18.768496 -18.768292 -18.763652 -18.748643 -14.092039 -14.053286 -10.064525 -10.061433 -10.033620 -10.005619 -9.981619 -9.976414 -9.975797 -9.968672 -9.964388 -9.962815 -9.961149 -9.953440 -1.025455 -1.007784 -0.980044 -0.976676 -0.948087 -0.935541 -0.923965 -0.921800 -0.911255 -0.871661 -0.800096 -0.726156 -0.714523 -0.697321 -0.658469 -0.649842 -0.597909 -0.591035 -0.585162 -0.561946 -0.547044 -0.522863 -0.505353 -0.501892 -0.485938 -0.480820 -0.470725 -0.467444 -0.456460 -0.453938 -0.439239 -0.435289 -0.424206 -0.419277 -0.407944 -0.403929 -0.402608 -0.394199 -0.387781 -0.385438 -0.379861 -0.367428 -0.362711 -0.353889 -0.351347 -0.328280 -0.312779 -0.306013 -0.304243 -0.288292 -0.282175 -0.278029 -0.270365 -0.260754 -0.255340 -0.245380 -0.243465 -0.235205 -0.232387 -0.226396 -0.213608 -0.169230 -0.066079 -0.036792 -0.020842 0.007690 0.028139 0.054094 0.060108 0.061092 0.070726 0.076959 0.083750 0.086288 0.090604 0.102733 0.104288 0.113963 0.114716 0.122390 0.124857 0.128752 0.134763 0.138897 0.146696 0.149192 0.151596 0.158063 0.164171 0.171317 0.175902 0.185677 0.188934 0.201225 0.207881 0.215471 0.219825 0.221849 0.241842 0.250190 0.253614 0.261995 0.270078 0.277130 0.285320 0.289131 0.296757 0.299481 0.313158 0.315946 0.322506 0.331063 0.338259 0.343315 0.345850 0.349254 0.360202 0.366263 0.370650 0.379992 0.387925 0.389051 0.404796 0.410603 0.416380 0.421110 0.423794 0.432427 0.435902 0.441838 0.451096 0.463075 0.471612 0.479722 0.483454 0.492936 0.496584 0.528402 0.553708 0.584306 0.594638 0.598594 0.610467 0.633213 0.641954 0.655457 0.662915 0.677138 0.684760 0.706450 0.717356 0.733287 0.738132 0.747635 0.758975 0.762325 0.772266 0.777635 0.813553 0.823009 0.829194 0.838594 0.844829 0.863814 0.868971 0.875952 0.886318 0.890772 0.907953 0.924522 0.932263 0.937283 0.945747 0.970528 0.994690 0.999381 1.006865 1.013243 1.022592 1.031664 1.055081 1.075340 1.076407 1.094178 1.100317 1.115687 1.120165 1.134229 1.135217 1.161823 1.217188 1.221160 1.235111 1.268235 1.278581 1.298602 1.333397 1.431963 1.463951 1.490990 1.619814 1.623949 1.627544 1.652185 1.700438 1.775477 1.809654 1.862576 22.238226 22.389602 22.392380 22.402699 22.454500 22.505010 22.553317 22.563055 22.588341 22.614183 22.634214 22.653539 31.441812 31.474025 41.471723 41.487145 41.492748 41.494689 41.530937 41.534720 41.558028 41.587790 29.117083 29.116834 29.118555 29.117310 29.117477 29.118138 29.117242 29.117389 22.044349 22.045032 15.957320 15.957353 15.957905 15.961241 15.956497 15.953787 15.955306 15.958861 15.957810 15.957964 15.958264 15.957336 2.391899 2.669110 2.392268 2.308551 2.536432 2.583791 2.242519 2.493210 2.688358 2.141418 1.609830 1.731512 1.807910 1.729842 1.971574 1.713601 1.749283 1.603527 1.664346 1.612987 1.460729 1.524918 1.528643 1.398509 1.481024 1.683781 1.460145 1.513241 1.527700 1.613247 1.553156 1.562806 1.549661 2.145230 1.564662 2.085706 1.541040 1.612153 1.676796 2.022072 1.551261 1.559395 1.653554 1.602932 1.605785 2.084621 2.135522 1.612075 2.169623 2.138234 2.254976 2.215866 2.268440 2.438473 2.155369 2.180615 2.245072 2.364330 2.256569 2.333145 2.319185 1.942276 2.164146 2.238094 1.851281 1.947174 2.188288 1.658444 1.739618 1.807438 1.744216 1.569956 1.831729 1.657428 1.584267 2.060391 1.891874 1.547719 1.478958 1.445211 1.605236 1.834975 1.674945 1.466312 1.534974 1.667339 1.595989 1.793910 1.911190 2.056256 1.814799 1.962484 2.300527 1.888077 2.085483 1.835649 2.123443 1.740570 1.791148 1.962748 2.044204 1.805697 1.759908 1.951994 1.792119 1.976176 2.119434 1.590099 1.861399 1.678335 1.847828 2.195705 1.924327 1.705129 1.898185 1.902850 1.940572 1.859068 1.758758 2.106077 2.120626 2.274891 1.965172 2.012731 2.246212 1.842926 2.398924 2.302583 2.173973 2.372869 2.069254 2.302785 2.396170 1.955518 2.822844 2.035644 2.353025 1.954774 1.825889 2.393602 2.842968 2.629249 2.297985 2.429411 2.531316 2.538114 2.403196 2.243028 2.386708 2.551774 2.624968 2.599436 2.391681 2.563145 2.510477 2.634335 2.639487 2.602944 2.573784 2.669700 2.733771 2.759862 2.811656 2.954620 2.789533 2.903512 2.988350 2.893636 2.882161 2.787016 2.699146 2.838774 2.913176 3.002966 3.043656 2.922295 2.952973 2.943123 2.988304 2.919937 2.973722 2.803796 2.837729 2.758278 2.843011 2.784839 2.962913 2.922811 2.803837 2.773091 3.006510 2.835316 2.940150 3.181218 3.099460 2.736401 3.061032 3.621571 3.624435 3.785116 4.943692 4.987909 5.117044 4.984992 4.927431 4.934585 5.149579 5.199008 57.411648 57.413347 57.410479 57.406967 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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 H 1S 2S 24 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|24 H 1S|2S|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 1.13246 0.85926 0.94869 0.91528 0.96589 1.18200 1.24132 0.17892 0.41650 0.45107 1.13231 0.85948 0.93841 0.92684 1.11947 1.18265 1.14770 0.33856 0.40515 0.41975 1.13234 0.85951 0.94027 0.92463 1.12077 0.99959 1.32024 0.40961 0.24814 0.52457 1.13235 0.85944 0.94536 0.91731 1.15741 1.13003 1.14888 0.37280 0.37153 0.41870 1.13233 0.85946 0.94524 0.89802 1.24202 1.03836 1.16975 0.46245 0.24999 0.42880 1.13247 0.85927 0.96316 0.87785 1.22501 1.09967 1.06761 0.38482 0.30124 0.40843 1.13253 0.85916 0.97543 0.86516 1.03522 1.24287 1.09303 0.35642 0.38588 0.29373 1.13258 0.85907 0.98553 0.85131 1.04154 1.08530 1.22972 0.35962 0.22524 0.39276 1.15918 0.83112 0.82844 0.70430 0.98218 1.00698 1.12063 0.14411 0.13411 0.41988 1.15922 0.83099 0.82645 0.69672 1.11436 0.96694 1.00167 0.39492 0.07230 0.15980 1.17441 0.81403 0.73803 0.55585 0.83693 0.84438 0.87698 0.07182 0.14357 0.11352 1.17451 0.81396 0.74659 0.53965 0.81586 0.82716 0.88434 0.02789 0.08930 0.06315 1.17447 0.81395 0.74350 0.57794 0.79025 0.79880 0.95031 0.05920 0.00436 0.24785 1.17441 0.81402 0.74346 0.57592 0.90522 0.79837 0.85879 0.19692 0.03906 0.05353 1.17459 0.81405 0.76285 0.54509 0.72198 0.88430 0.86718 0.09222 0.17708 0.11003 1.17431 0.81417 0.73258 0.69096 0.75748 0.98442 0.90017 0.05750 0.24349 0.13721 1.17455 0.81417 0.79208 0.23330 0.89594 0.83367 0.74878 0.03159 0.05505 0.13860 1.17425 0.81418 0.73016 0.71138 0.88364 0.91220 0.86987 0.09641 0.18200 0.13832 1.17457 0.81415 0.79973 0.22850 0.76910 0.84243 0.87135 0.13484 0.07101 0.06034 1.17459 0.81413 0.80143 0.22979 0.75527 0.90040 0.82094 0.14600 0.05478 0.11329 1.17444 0.81411 0.76498 0.54652 0.76710 0.97321 0.85368 0.17640 0.12174 0.05575 1.17446 0.81411 0.76640 0.54277 0.77981 0.88900 0.92114 0.20749 -0.01416 0.15323 0.51184 0.26140 0.51364 0.25154 0.50962 0.20176 0.51244 0.20823 0.51696 0.22275 0.50729 0.22012 0.50953 0.23997 0.45575 0.16291 0.47558 0.15977 0.48028 0.14546 0.48014 0.15438 0.46281 0.15620 0.50674 0.22242 0.50068 0.21419 0.50530 0.21255 0.50514 0.21226 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 O O O O O O O O N N 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 -0.291375 -0.470309 -0.479664 -0.453821 -0.426420 -0.319523 -0.239405 -0.162668 -0.330936 -0.223365 -0.169512 0.017593 -0.160623 -0.159711 -0.149378 -0.492282 0.282277 -0.512408 0.233980 0.189378 -0.247923 -0.234246 0.226760 0.234828 0.288612 0.279325 0.260297 0.272591 0.250505 0.381335 0.364653 0.374263 0.365476 0.380988 0.270838 0.285126 0.282152 0.282594 0.00000 -2.12991486e+00 7.68381592e-01 -5.76652978e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4137 1.9530 -0.1466 5.7571 -126.0749 -135.8556 -131.6868 -15.0894 0.2838 -7.3759 5.1309 -4.6499 -0.4810 -15.0894 0.2838 -7.3759 -190.2895 49.9090 6.7020 9.9160 24.2450 -42.9915 -78.7048 10.3150 10.2827 50.5220 -8203.2812 -1394.9605 -1196.0171 -403.1244 -370.9067 -307.2684 -16.2984 -312.0994 -19.1440 -1527.9938 -1594.4761 -471.0641 -122.6829 -94.6951 -156.6374 0 -1176.7605914 4.908E-9 8.213E-5 3.8146716,-3.4570541,-0.3576175,-11.218604,0.2110192,-5.4837903 C01 [X(C12H16N2O8)] -2.1299149 0.7683816 -0.0576653 @ 0.000176349 -0.000083679 -0.000013851 0.000200071 0.000185062 -0.000094573 -0.000063155 0.000019937 -0.000025006 -0.000050827 -0.000000965 -0.000071643 0.000119553 -0.000026950 0.000162965 -0.000041476 0.000118534 0.000046788 -0.000028972 -0.000109057 -0.000008235 -0.000021711 -0.000148441 -0.000061509 0.000012709 -0.000170661 -0.000070776 0.000089549 -0.000123104 0.000021721 -0.000161793 -0.000118096 0.000016767 0.000070089 0.000114713 -0.000060081 -0.000009648 -0.000094807 -0.000013160 0.000121187 -0.000006587 0.000015842 -0.000393533 0.000150318 -0.000029747 -0.000107186 0.000029292 0.000104556 0.000006736 0.000114636 -0.000025706 -0.000110665 0.000036362 -0.000056464 0.000009923 0.000197623 0.000019152 0.000042278 0.000151796 0.000171587 0.000030556 -0.000034267 0.000019031 -0.000027086 -0.000006126 -0.000033616 0.000061983 0.000048524 -0.000010065 -0.000003318 -0.000041269 -0.000022758 0.000009352 0.000004092 -0.000012694 -0.000004114 -0.000008291 -0.000005967 0.000039140 -0.000028900 0.000016138 0.000012118 0.000008766 -0.000014965 -0.000005624 0.000005801 0.000025076 -0.000105224 -0.000091049 0.000088048 0.000084764 -0.000064999 -0.000002182 0.000030830 0.000034196 -0.000011616 0.000016130 -0.000003624 -0.000006715 -0.000023622 -0.000023329 -0.000058691 -0.000008253 -0.000001593 -0.000012292 0.000038004 -0.000017266 0.000025998 -0.000005819 -0.000003217 -0.000013315 0.000000707 -0.000013372 0.000001961 300.13699999999983 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000195256 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H16N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.13699999999983 0 1 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30290.inp" -scrdir="/scratch/" chk=000195256-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 000195256 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000760 0.000156 0.070848 0.028111 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.714646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1920.3643891168 252 592 252 83 83 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 38 38 38 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 0 300.13699999999983 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817943 0.000000 3.957358 3.166212 0.000000 2.794127 4.212833 3.667050 0.000000 2.451778 4.409055 2.832738 3.745924 0.000000 4.922649 2.679126 5.569412 6.275672 5.954657 0.000000 5.530005 5.748904 8.270913 6.582886 7.817078 4.655939 0.000000 8.069720 5.639059 8.756444 8.432847 9.663103 4.333477 4.694744 0.000000 3.668033 3.510163 5.964451 5.400276 5.489397 2.330437 2.895064 5.024113 0.000000 6.339410 4.980130 8.003371 7.143555 8.254916 3.490722 2.374583 2.385120 3.081930 0.000000 2.519261 1.455084 2.472339 3.330402 3.004432 3.421277 5.882547 6.771889 3.496061 5.683206 0.000000 1.502457 2.510697 3.757807 3.102488 3.243355 3.536342 4.713563 6.642191 2.562466 5.070865 1.549734 0.000000 2.955343 2.391808 1.486457 2.484029 2.874577 4.855929 6.936226 7.750246 4.877820 6.818747 1.548998 2.572473 0.000000 2.441264 3.741381 2.408495 1.464747 2.465230 5.937770 7.152785 8.744940 5.385740 7.517576 2.599128 2.840517 1.548875 0.000000 1.491546 4.199116 3.120895 2.474241 1.437394 5.856736 6.949295 9.115527 5.005018 7.595368 2.778662 2.557514 2.498663 1.541176 0.000000 2.411161 3.194288 4.946226 4.600910 4.069355 2.883695 4.075723 6.301107 1.473671 4.498439 2.607461 1.554681 3.970116 4.320867 3.695487 0.000000 4.716003 3.307438 6.194629 6.165535 6.224432 1.277962 3.406145 4.014951 1.367972 2.535256 3.809954 3.388103 5.237838 6.069677 5.892801 2.499541 0.000000 6.059002 4.594262 7.626131 7.323917 7.735720 2.453930 3.005882 2.985325 2.474481 1.471364 5.263355 4.764405 6.608566 7.418917 7.309448 3.873503 1.545688 0.000000 6.122459 5.558273 8.330573 6.842401 8.299104 4.442418 1.263410 3.529878 3.264521 1.410652 5.992316 5.074423 7.009042 7.429981 7.452063 4.587324 3.303822 2.566656 0.000000 7.383207 5.492138 8.560904 7.771880 9.204488 4.276938 3.546809 1.249567 4.362155 1.435132 6.431888 6.043686 7.407775 8.219643 8.522697 5.698328 3.629597 2.566403 2.330592 0.000000 7.123340 6.367746 9.088103 7.328545 9.317533 5.590394 2.491284 3.546384 4.637856 2.339626 6.915547 6.093722 7.719990 8.114307 8.353572 5.874751 4.589219 3.774361 1.504423 2.335041 0.000000 7.782726 6.325430 9.202503 7.840544 9.793741 5.510550 3.552051 2.491429 5.134346 2.347458 7.133945 6.582320 7.924418 8.537446 8.922987 6.412733 4.727730 3.774485 2.330238 1.507976 1.361332 0.000000 2.778957 2.121994 2.469832 4.119844 2.565888 3.561741 6.501265 7.402315 3.836903 6.303333 1.112348 2.150686 2.173177 3.097970 2.876635 2.744601 4.118293 5.648040 6.695317 7.136470 7.747431 7.966651 0.000000 2.131692 2.711878 4.274325 2.804222 4.120038 3.784271 4.136913 6.125892 2.627438 4.552670 2.182644 1.110089 2.873605 3.061555 3.160067 2.189873 3.424644 4.570394 4.398606 5.420479 5.241359 5.764753 3.072864 0.000000 3.716771 2.388379 2.147717 2.547933 3.961434 5.002729 6.910494 7.304167 5.150178 6.606073 2.168554 3.103790 1.104187 2.176479 3.418404 4.516079 5.364679 6.584471 6.813412 7.000254 7.332915 7.423967 3.019988 3.032228 0.000000 3.416933 4.545693 2.428472 2.076930 2.778239 6.889728 8.236382 9.681771 6.472050 8.564684 3.486226 3.922214 2.167255 1.102666 2.199716 5.374883 7.110990 8.471802 8.490858 9.203380 9.113301 9.498248 3.837471 4.149544 2.660780 0.000000 2.028004 5.259265 4.063502 2.792088 2.061949 6.805226 7.375024 9.953395 5.695602 8.298025 3.852072 3.392412 3.498952 2.232610 1.101280 4.398493 6.717556 8.077898 7.997886 9.271549 8.868950 9.557517 3.940993 3.863920 4.326702 2.604928 0.000000 2.316012 4.227914 5.582005 4.825994 4.152917 3.889747 4.141615 7.097267 2.093110 5.079639 3.432003 2.145370 4.614117 4.623101 3.711053 1.102996 3.335562 4.520600 4.918924 6.376437 6.231801 6.956485 3.481905 2.713719 5.244896 5.652049 4.162800 0.000000 2.956479 3.189765 4.798346 5.238383 3.941691 2.641861 4.939563 6.622668 2.108307 5.039917 2.651234 2.191129 4.120606 4.669284 3.966960 1.104963 2.672572 4.138325 5.365147 6.198037 6.695639 7.098874 2.363029 3.053725 4.782342 5.635024 4.755971 1.788330 0.000000 4.164290 1.011461 3.974227 5.023618 4.875405 1.700133 5.391113 5.115278 2.990665 4.439515 2.040926 2.761415 3.296233 4.561021 4.768374 2.912633 2.519829 3.825117 5.182672 5.034892 6.128376 6.048850 2.388158 3.047878 3.392718 5.421255 5.810967 4.010532 2.747081 0.000000 4.042636 4.374568 6.764359 5.681657 6.127782 3.230083 1.976229 5.087524 1.031973 2.850244 4.311316 3.149959 5.570838 5.886607 5.479043 2.171230 2.062176 2.576255 2.631131 4.225041 4.050199 4.770938 4.736094 2.970467 5.784107 6.988723 6.024636 2.356544 2.974453 3.934818 0.000000 4.607943 2.900072 0.990831 4.418684 3.596903 5.254597 8.422197 8.394725 6.036838 7.875511 2.642873 4.127426 2.029355 3.281649 3.973649 5.163355 6.046211 7.434158 8.363149 8.337265 9.111567 9.088143 2.576061 4.628238 2.402122 3.375317 4.973307 5.936146 4.895334 3.639473 6.910735 0.000000 2.242963 4.311826 4.254441 0.994166 3.806663 6.006700 5.822755 8.160438 4.799799 6.641377 3.369618 2.678716 2.965223 2.005161 2.405058 4.032806 5.720111 6.831403 6.215084 7.394649 6.779807 7.429406 4.144018 2.302258 3.153433 2.825170 2.605311 4.108100 4.803738 4.975512 4.959325 4.980482 0.000000 3.041063 3.992638 1.946892 3.851890 1.003732 5.801165 8.147568 9.494018 5.711820 8.310927 2.734712 3.447803 2.396241 2.417958 2.017540 4.379584 6.251759 7.778221 8.489565 9.147553 9.456864 9.800264 2.245184 4.288665 3.470130 2.581690 2.826287 4.690794 4.147320 4.541077 6.453029 2.671786 4.117640 0.000000 6.419646 5.462240 8.367820 7.967058 8.154385 3.167906 2.949597 3.776249 2.757662 2.110333 5.950674 5.278675 7.358953 8.052829 7.758025 4.142568 2.184330 1.105875 2.824968 3.291900 4.141671 4.341184 6.225751 5.168569 7.441880 9.129217 8.444800 4.567660 4.378792 4.662016 2.627472 8.228845 7.376845 8.301164 0.000000 6.831836 4.795830 7.905833 7.990452 8.293487 2.516699 4.041788 2.523211 3.362992 2.079841 5.685372 5.456176 7.015168 7.996993 7.980352 4.637159 2.145546 1.101704 3.413060 2.601600 4.377656 4.039760 6.012198 5.314177 6.930011 9.005133 8.826938 5.394329 4.712528 3.953024 3.632244 7.578520 7.597779 8.222274 1.801460 0.000000 7.434473 7.098739 9.621779 7.477483 9.726102 6.519685 2.860982 4.590413 5.316063 3.370540 7.510519 6.571058 8.197647 8.412589 8.652080 6.443791 5.473308 4.756715 2.276607 3.405881 1.089704 2.218982 8.382864 5.648450 7.801187 9.384107 9.052357 6.665354 7.356306 6.953206 4.612673 9.733909 6.885139 9.932031 5.023421 5.431852 0.000000 8.666336 7.023726 9.840278 8.461266 10.628892 6.382413 4.594351 2.869889 6.168604 3.381964 7.913139 7.462111 8.583533 9.219733 9.732206 7.406984 5.706982 4.757507 3.401033 2.279372 2.218453 1.089813 8.788810 6.598038 7.974652 10.126011 10.370529 7.981646 8.083693 6.812932 5.839507 9.691470 8.126038 10.583410 5.352479 4.876287 2.743736 0.000000 C12H16N2O8 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 0 300.13699999999983 AuxInfo=1/0/N:21,22,16,18,12,17,19,20,11,13,14,15,9,10,6,7,8,2,3,4,5,1/E:(1,2)(7,8)(16,17)/CRV:1.3,2.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:38OOOOOO1O1O1NNCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s4s13;s1s5s14;s9s12;s6s9;s10s17;s7s10;s8s10;s19;s20s21;s11;s12;s13;s14;s15;s16;s16;s2;s9;s3;s4;s5;s18;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5303526 0.1362790 0.1323690 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= 13530 NPrTT= 69888 LenC2= 11505 LenP2D= 36501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.31957402566 -1175.63710472419 0.682469301467 -1176.49171670687 -0.854611982676 -1176.69409041903 -0.202373712159 -1176.68927318195 0.004817237073 -1176.75356311519 -0.064289933235 -1176.75867375064 -0.005110635450 -1176.76009918739 -0.001425436749 -1176.76020117831 -0.000101990918 -1176.76021449927 -0.000013320962 -1176.76036935802 -0.000154858752 -1176.76037074981 -0.000001391786 -1176.76037018886 0.000000560942 -1176.76037136541 -0.000001176544 -1176.76037149567 -0.000000130265 -1176.76037150802 -0.000000012345 -1176.76037150893 -0.000000000912 -1176.76037150907 -0.000000000145 -1176.76037150908 -0.000000000005 -1176.76037151 19 1.171623591086e+03 -6.598313871485e+03 2.329565519774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.85D+02 9.55D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.72D+02 1.74D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.82D-01 6.08D-02. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.33D-04 1.37D-03. 97 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.16D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.47D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.75D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.497 -7.663 168.782 17.700 -11.598 140.248 262.988 -43.228 401.764 57.286 -84.645 266.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4624S Thu Nov 2 00:17:50 2017 -18.81152 -18.80828 -18.78524 -18.78132 -18.76849 -18.76828 -18.76365 -18.74864 -14.09204 -14.05328 -10.06453 -10.06143 -10.03360 -10.00560 -9.98162 -9.97641 -9.97580 -9.96867 -9.96436 -9.96280 -9.96114 -9.95344 -1.02545 -1.00778 -0.98004 -0.97667 -0.94809 -0.93554 -0.92397 -0.92180 -0.91125 -0.87166 -0.80009 -0.72616 -0.71451 -0.69732 -0.65847 -0.64985 -0.59791 -0.59103 -0.58516 -0.56195 -0.54704 -0.52286 -0.50534 -0.50189 -0.48593 -0.48082 -0.47072 -0.46743 -0.45646 -0.45394 -0.43924 -0.43529 -0.42421 -0.41928 -0.40794 -0.40393 -0.40262 -0.39420 -0.38778 -0.38544 -0.37986 -0.36743 -0.36271 -0.35388 -0.35134 -0.32828 -0.31277 -0.30601 -0.30424 -0.28829 -0.28217 -0.27803 -0.27036 -0.26075 -0.25533 -0.24538 -0.24347 -0.23520 -0.23238 -0.22639 -0.21361 -0.16923 -0.06607 -0.03679 -0.02085 0.00770 0.02816 0.05410 0.06011 0.06109 0.07073 0.07696 0.08375 0.08629 0.09061 0.10273 0.10429 0.11397 0.11472 0.12237 0.12485 0.12876 0.13477 0.13888 0.14671 0.14919 0.15159 0.15807 0.16418 0.17131 0.17590 0.18569 0.18894 0.20124 0.20789 0.21546 0.21982 0.22191 0.24185 0.25019 0.25362 0.26199 0.27011 0.27714 0.28529 0.28916 0.29676 0.29949 0.31316 0.31596 0.32254 0.33109 0.33826 0.34331 0.34587 0.34927 0.36021 0.36627 0.37069 0.38000 0.38793 0.38908 0.40482 0.41063 0.41637 0.42109 0.42380 0.43244 0.43596 0.44185 0.45112 0.46310 0.47167 0.47974 0.48349 0.49301 0.49666 0.52845 0.55371 0.58431 0.59464 0.59859 0.61048 0.63326 0.64198 0.65549 0.66292 0.67714 0.68481 0.70647 0.71737 0.73334 0.73817 0.74767 0.75898 0.76234 0.77228 0.77764 0.81357 0.82304 0.82917 0.83860 0.84483 0.86381 0.86897 0.87597 0.88635 0.89078 0.90796 0.92453 0.93226 0.93727 0.94576 0.97055 0.99469 0.99935 1.00677 1.01329 1.02259 1.03168 1.05510 1.07536 1.07642 1.09419 1.10031 1.11569 1.12019 1.13422 1.13525 1.16182 1.21719 1.22117 1.23511 1.26820 1.27859 1.29858 1.33341 1.43198 1.46396 1.49105 1.61984 1.62394 1.62757 1.65219 1.70046 1.77550 1.80964 1.86259 22.23823 22.38962 22.39239 22.40271 22.45450 22.50502 22.55333 22.56306 22.58835 22.61419 22.63421 22.65355 31.44181 31.47403 41.47173 41.48715 41.49276 41.49469 41.53094 41.53473 41.55805 41.58780 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 O O O O O O O O N N 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 -0.291526 -0.470343 -0.479731 -0.453899 -0.426525 -0.319612 -0.239414 -0.162676 -0.331117 -0.223474 -0.169499 0.017542 -0.160388 -0.159568 -0.149059 -0.492239 0.282605 -0.512374 0.233996 0.189430 -0.247941 -0.234230 0.226678 0.234840 0.288540 0.279284 0.260280 0.272612 0.250476 0.381300 0.364676 0.374265 0.365435 0.380956 0.270816 0.285129 0.282162 0.282592 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 O O O O O O O O N N C C C C C C C C C C C C -0.291526 -0.089043 -0.105466 -0.088464 -0.045569 -0.319612 -0.239414 -0.162676 0.033559 -0.223474 0.057179 0.252382 0.128152 0.119715 0.111221 0.030849 0.282605 0.043571 0.233996 0.189430 0.034221 0.048362 0.00000 2.08012089e+00 8.87741919e-01 -1.24345082e-01 1.80496525e+02 -7.66346617e+00 1.68781736e+02 1.76998874e+01 -1.15981009e+01 1.40247783e+02 -15.8542 -10.9958 0.0007 0.0011 0.0011 4.0573 11.6276 23.3042 35.6544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.0453 23.0981 35.6147 52.3722 80.5509 99.9474 116.1664 142.7112 148.2133 161.0267 192.8768 195.8253 205.5382 232.7735 254.5171 275.8178 278.3585 297.2229 311.4435 333.8659 367.0693 394.0644 400.0836 410.2285 432.0627 443.7656 460.9046 474.5282 504.7561 547.5639 550.9064 558.2412 584.1142 616.6046 620.0950 622.3185 687.3270 689.1296 734.8067 748.1575 779.0905 792.0677 804.3681 817.0335 824.1257 845.6311 873.6139 901.8298 915.1849 941.0270 950.3362 955.3033 999.4974 1001.8956 1012.4329 1030.7272 1033.9719 1048.1903 1065.4638 1084.4219 1094.7737 1110.3901 1123.7470 1128.7651 1172.1105 1217.1567 1225.2890 1235.1632 1263.4517 1268.2659 1284.0677 1285.2827 1294.9786 1295.8700 1307.6904 1329.7044 1337.4262 1339.6184 1347.7422 1359.7806 1364.7284 1370.6286 1372.3830 1414.3840 1416.9023 1447.9623 1448.5452 1541.6373 1578.6001 1601.8188 1626.4327 1679.4088 2949.8043 2979.7259 3012.3828 3018.5067 3053.5651 3066.1068 3084.6992 3091.8744 3107.0443 3166.7775 3210.8383 3237.9501 3323.0910 3373.6157 3511.0926 3569.6701 6.7409 7.5084 8.9017 7.0732 6.5871 7.8975 6.3412 7.2441 8.3743 7.4190 8.7355 6.8784 7.0350 4.4740 4.0798 4.9762 3.7116 4.1624 3.5299 4.2400 6.5225 2.0280 4.9525 1.6826 3.0634 1.3473 4.6614 3.7973 5.8053 4.5165 4.4396 4.6546 6.1989 3.4406 1.5203 2.0428 7.2544 4.9997 6.3693 4.4915 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