Gaussian 09 GINC-KIMIK2033 CBGUSER 000267039 EM64L-G09RevD.01 3-Mar-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 348.22769999999974 0 1 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27221.inp" -scrdir="/scratch/" chk=000267039.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267039 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 12 13 22 46 23 47 7 12 34 8 13 35 16 17 10 11 28 29 12 30 31 13 32 33 16 18 20 17 19 21 36 37 22 38 23 39 24 40 25 41 26 27 26 42 27 43 44 45 1.2088 1.2061 1.3747 1.0047 1.3788 1.002 1.3709 1.4314 1.0276 1.3677 1.4316 1.0362 1.3036 1.3069 1.5358 1.5349 1.1109 1.1109 1.517 1.1129 1.1116 1.5191 1.1118 1.1132 1.4819 1.4048 1.4004 1.478 1.4069 1.4033 1.0997 1.1029 1.3988 1.0866 1.398 1.0868 1.4019 1.09 1.4 1.0925 1.4063 1.4043 1.3926 1.0912 1.3939 1.091 1.0874 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 22 23 7 7 12 8 8 13 5 6 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 1 1 5 2 2 6 16 16 18 17 17 19 7 7 14 8 8 15 14 14 22 15 15 23 14 14 24 15 15 25 3 3 18 4 4 19 20 20 26 21 21 27 22 22 24 23 23 25 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 46 47 12 34 34 13 35 35 16 17 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 5 10 10 6 11 11 18 20 20 19 21 21 14 36 36 15 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 26 26 19 27 27 26 42 42 27 43 43 24 44 44 25 45 45 112.7447 112.5375 118.2096 121.1614 120.2878 119.1829 121.059 119.5603 119.1429 118.5599 114.5076 108.3017 109.4823 109.4727 108.2462 106.5388 112.3146 108.7317 109.305 111.4357 109.2073 105.6125 111.6237 109.6856 109.1507 108.1828 112.6673 105.3111 122.5512 125.5154 111.9203 123.6289 124.7738 111.5917 117.8959 121.5266 120.5773 117.6821 122.3513 119.9552 118.045 127.0477 114.8887 119.2873 125.6359 115.062 117.9996 120.9384 121.0428 118.2895 120.8416 120.8644 119.9418 119.9016 120.1519 120.2767 119.6759 120.0474 122.2475 115.214 122.5076 121.9866 115.3102 122.6628 120.838 119.5009 119.6602 120.8946 119.5139 119.5914 118.1159 119.8181 122.066 117.9056 119.9971 122.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 46 46 47 47 12 34 7 7 34 34 13 35 8 8 35 35 5 5 6 6 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 3 3 18 18 4 4 19 19 20 20 42 42 21 21 43 43 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 23 23 7 7 12 12 12 12 8 8 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 18 26 19 27 16 16 1 10 1 10 17 17 2 11 2 11 14 36 15 37 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 5 1 5 1 5 2 6 2 6 2 6 7 36 7 36 22 38 22 38 24 40 24 40 8 37 8 37 23 39 23 39 25 41 25 41 3 26 3 26 4 27 4 27 26 42 26 42 27 43 27 43 24 44 24 44 25 45 25 45 22 44 22 44 23 45 23 45 6.8422 -175.1333 13.6524 -168.6016 176.476 3.1659 8.5651 -170.1858 -178.0642 3.1849 177.2004 2.3324 5.4902 -173.6793 -179.5638 1.2667 -177.9431 0.398 -178.234 0.2993 -47.579 76.2221 -168.9499 -170.0361 -46.235 68.593 74.1754 -162.0235 -47.1955 -43.4958 -163.3855 81.709 78.3236 -41.5661 -156.4716 -165.9238 74.1866 -40.7189 -22.1688 156.5377 -144.4496 34.2569 99.258 -82.0355 -71.5517 107.6064 49.2191 -131.6228 165.2195 -15.6223 135.3236 -43.2168 -44.5265 136.9331 -178.6492 -0.2281 1.2024 179.6235 179.8099 0.5925 -0.0362 -179.2536 172.2703 -6.4138 -6.5021 174.8138 -177.4008 1.8356 1.4022 -179.3614 178.0639 -1.8908 -0.6814 179.3639 176.2312 -1.6494 -2.1881 179.9313 176.4752 -1.1043 -2.761 179.6595 -0.7636 179.5864 178.4518 -1.1982 -0.4066 179.7097 179.548 -0.3358 -177.1358 2.9367 0.883 -179.0445 -177.6796 2.7929 0.0494 -179.478 0.3508 -179.7234 -179.9998 -0.074 0.7165 -179.7665 -179.3998 0.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 17159 LenP2D= 52772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.02D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00349 0.00576 0.00662 0.00755 0.00936 0.01078 0.01210 0.01419 0.01493 0.01532 0.01731 0.01759 0.01771 0.01946 0.01989 0.02038 0.02052 0.02066 0.02067 0.02069 0.02072 0.02080 0.02089 0.02098 0.02102 0.02105 0.02119 0.02134 0.02139 0.02275 0.02443 0.03147 0.03213 0.03448 0.03903 0.04246 0.04854 0.05317 0.05419 0.05505 0.05783 0.06765 0.08592 0.09074 0.09429 0.12231 0.12760 0.13141 0.14907 0.15663 0.15919 0.15968 0.15977 0.15994 0.15998 0.16000 0.16001 0.16002 0.16008 0.16023 0.16029 0.16664 0.17938 0.21228 0.21954 0.21977 0.22007 0.22184 0.22496 0.23255 0.23333 0.23442 0.23492 0.23665 0.23928 0.24776 0.24906 0.24950 0.25189 0.25217 0.25410 0.26103 0.27987 0.28906 0.30589 0.30829 0.31678 0.32275 0.32429 0.32449 0.32573 0.32649 0.33005 0.33431 0.33684 0.34182 0.34522 0.34685 0.34721 0.34819 0.34975 0.35136 0.35186 0.35240 0.35394 0.37045 0.39992 0.41160 0.41414 0.41450 0.41833 0.41854 0.42626 0.43169 0.44878 0.44976 0.45223 0.45319 0.45700 0.45810 0.46369 0.46942 0.47510 0.47909 0.48884 0.50869 0.53707 0.54030 0.66505 0.67326 0.82576 1.01200 5.32197 10.87133 RFO step: Lambda=-2.17392738D-06. 1 2 3 0.00213813 0.00000558 0.00000000 0.00000116 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.38070 2.37594 2.64938 1.88690 2.68448 1.87184 2.62237 2.66023 1.95099 2.61137 2.66936 1.95128 2.49121 2.49041 2.92899 2.94503 2.08723 2.08677 2.89946 2.09244 2.09360 2.89113 2.08710 2.08869 2.77729 2.68714 2.68883 2.77595 2.68559 2.69172 2.09801 2.09642 2.67347 2.07344 2.66582 2.07471 2.66513 2.06690 2.66224 2.06720 2.67571 2.66455 2.67158 2.07013 2.67600 2.06957 2.06750 2.06696 1.94319 1.94102 2.11570 2.09993 2.06503 2.11540 2.09700 2.06111 2.03842 2.04110 1.99809 1.88209 1.90804 1.90439 1.88245 1.88605 1.96864 1.91691 1.89438 1.93729 1.88082 1.86183 1.93515 1.89849 1.90626 1.89061 1.94883 1.88308 2.15240 2.15403 1.97662 2.15362 2.15926 1.96810 2.06340 2.13077 2.08880 2.06360 2.13402 2.08351 2.11877 2.13085 2.03316 2.11324 2.13313 2.03525 2.09693 2.08988 2.09619 2.09064 2.09274 2.09848 2.08457 2.07745 2.12115 2.09078 2.07317 2.11917 2.13863 2.04752 2.09703 2.12041 2.04521 2.11592 2.11424 2.08937 2.07952 2.11356 2.09035 2.07926 2.08326 2.07539 2.12447 2.07157 2.08562 2.12598 -0.30674 2.83215 0.42567 -2.77680 2.99735 -0.06665 -0.03405 3.12445 3.03145 -0.09323 3.04424 0.05452 0.15348 -2.91911 -3.13696 0.07364 -3.13708 -0.02720 -3.05370 0.02580 -0.93794 1.23300 -3.02081 -3.06083 -0.88988 1.13949 1.17584 -2.93640 -0.90703 -0.80707 -2.88427 1.34767 1.30355 -0.77365 -2.82490 -2.93489 1.27108 -0.78016 -0.63890 2.48576 -2.79863 0.32604 1.45181 -1.70671 -1.11964 1.95269 0.96231 -2.24855 3.03348 -0.17738 2.91635 -0.19522 -0.20259 2.96902 -3.07974 0.04100 0.03977 -3.12268 3.12399 -0.02376 0.00536 3.14080 2.99781 -0.08504 -0.07444 3.12590 -3.04488 0.04150 0.02944 3.11581 3.05853 -0.07065 -0.01296 3.14105 3.07772 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-0.00020 0.00026 0.00003 -0.00024 -0.00054 0.00019 -0.00011 2.38075 2.37601 2.64948 1.88672 2.68461 1.87182 2.62236 2.66032 1.95095 2.61133 2.66951 1.95128 2.49108 2.49030 2.92899 2.94511 2.08738 2.08666 2.89947 2.09241 2.09367 2.89111 2.08705 2.08866 2.77738 2.68716 2.68879 2.77603 2.68555 2.69172 2.09803 2.09644 2.67346 2.07356 2.66585 2.07477 2.66515 2.06692 2.66227 2.06720 2.67575 2.66459 2.67155 2.07014 2.67604 2.06958 2.06753 2.06698 1.94319 1.94096 2.11550 2.09998 2.06512 2.11564 2.09699 2.06098 2.03864 2.04093 1.99814 1.88165 1.90823 1.90446 1.88265 1.88597 1.96893 1.91660 1.89464 1.93676 1.88100 1.86196 1.93531 1.89841 1.90623 1.89091 1.94846 1.88311 2.15242 2.15417 1.97649 2.15350 2.15957 1.96786 2.06342 2.13079 2.08876 2.06355 2.13410 2.08353 2.11844 2.13103 2.03328 2.11329 2.13313 2.03525 2.09701 2.08991 2.09607 2.09073 2.09276 2.09839 2.08458 2.07748 2.12111 2.09074 2.07319 2.11919 2.13861 2.04760 2.09696 2.12035 2.04542 2.11579 2.11425 2.08939 2.07950 2.11354 2.09031 2.07933 2.08329 2.07542 2.12441 2.07166 2.08549 2.12602 -0.30453 2.83398 0.42738 -2.77483 2.99742 -0.06568 -0.03246 3.12454 3.03217 -0.09402 3.04573 0.05513 0.15203 -2.91969 -3.13753 0.07393 -3.13556 -0.02661 -3.05471 0.02576 -0.93692 1.23331 -3.02037 -3.05961 -0.88938 1.14013 1.17730 -2.93565 -0.90615 -0.80808 -2.88570 1.34627 1.30206 -0.77556 -2.82678 -2.93633 1.26923 -0.78199 -0.64023 2.48593 -2.79936 0.32680 1.45109 -1.70593 -1.12010 1.95134 0.96203 -2.24971 3.03321 -0.17854 2.91479 -0.19590 -0.20451 2.96798 -3.08028 0.04043 0.03958 -3.12290 3.12407 -0.02349 0.00508 3.14070 2.99795 -0.08581 -0.07515 3.12427 -3.04600 0.04101 0.02915 3.11615 3.05922 -0.06973 -0.01312 3.14111 3.07793 -0.06050 -0.04271 3.10204 3.05451 -0.02403 -0.03232 -3.11086 -0.02936 3.12336 3.11835 -0.01211 -0.00856 3.13728 3.12005 -0.01729 -3.10228 0.02776 0.03631 -3.11684 -3.07871 0.06848 0.00243 -3.13356 0.00877 -3.12093 3.13930 0.00960 0.01398 -3.13335 -3.13184 0.00401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000567 0.000126 0.007514 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470936e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 12 13 22 46 23 47 7 12 34 8 13 35 16 17 10 11 28 29 12 30 31 13 32 33 16 18 20 17 19 21 36 37 22 38 23 39 24 40 25 41 26 27 26 42 27 43 44 45 1.2598 1.2573 1.402 0.9985 1.4206 0.9905 1.3877 1.4077 1.0324 1.3819 1.4126 1.0326 1.3183 1.3179 1.55 1.5584 1.1045 1.1043 1.5343 1.1073 1.1079 1.5299 1.1044 1.1053 1.4697 1.422 1.4229 1.469 1.4212 1.4244 1.1102 1.1094 1.4147 1.0972 1.4107 1.0979 1.4103 1.0938 1.4088 1.0939 1.4159 1.41 1.4137 1.0955 1.4161 1.0952 1.0941 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 22 23 7 7 12 8 8 13 5 6 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 1 1 5 2 2 6 16 16 18 17 17 19 7 7 14 8 8 15 14 14 22 15 15 23 14 14 24 15 15 25 3 3 18 4 4 19 20 20 26 21 21 27 22 22 24 23 23 25 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 46 47 12 34 34 13 35 35 16 17 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 5 10 10 6 11 11 18 20 20 19 21 21 14 36 36 15 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 26 26 19 27 27 26 42 42 27 43 43 24 44 44 25 45 45 111.3364 111.2122 121.2207 120.3171 118.3175 121.2037 120.1492 118.0927 116.7928 116.9464 114.4824 107.8358 109.3225 109.1133 107.8563 108.063 112.7947 109.8309 108.5402 110.9986 107.7632 106.6748 110.8761 108.7755 109.2206 108.3239 111.6599 107.8925 123.3237 123.4166 113.2522 123.3932 123.7167 112.7638 118.2242 122.0839 119.6793 118.2354 122.2705 119.3763 121.3967 122.0887 116.4914 121.08 122.2191 116.6114 120.145 119.7414 120.1028 119.7846 119.9054 120.2339 119.4369 119.0292 121.5329 119.7926 118.7839 121.4195 122.5344 117.3145 120.151 121.4907 117.1817 121.2334 121.137 119.7122 119.1476 121.0983 119.7681 119.133 119.3622 118.9109 121.7233 118.6923 119.4973 121.8096 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 46 46 47 47 12 34 7 7 34 34 13 35 8 8 35 35 5 5 6 6 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 3 3 18 18 4 4 19 19 20 20 42 42 21 21 43 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 22 22 23 23 7 7 12 12 12 12 8 8 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 18 26 19 27 16 16 1 10 1 10 17 17 2 11 2 11 14 36 15 37 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 5 1 5 1 5 2 6 2 6 2 6 7 36 7 36 22 38 22 38 24 40 24 40 8 37 8 37 23 39 23 39 25 41 25 41 3 26 3 26 4 27 4 27 26 42 26 42 27 43 27 43 24 44 24 44 25 45 25 45 22 44 22 44 23 45 23 -17.5751 162.2704 24.3894 -159.099 171.7353 -3.8189 -1.9512 179.0175 173.6895 -5.3418 174.422 3.1237 8.7937 -167.2524 -179.7344 4.2194 -179.7416 -1.5586 -174.9641 1.4785 -53.7402 70.6456 -173.0799 -175.3724 -50.9866 65.2879 67.3709 -168.2433 -51.9688 -46.2416 -165.2568 77.2157 74.6881 -44.3271 -161.8547 -168.157 72.8278 -44.6998 -36.6065 142.4238 -160.3495 18.6808 83.1824 -97.7874 -64.1506 111.8807 55.1363 -128.8324 173.8057 -10.163 167.0947 -11.1853 -11.6077 170.1123 -176.456 2.3492 2.2787 -178.9162 178.9912 -1.3614 0.3071 179.9545 171.7618 -4.8723 -4.2652 179.1007 -174.4585 2.3778 1.6866 178.5229 175.2408 -4.0481 -0.7423 179.9687 176.3403 -3.501 -2.4605 177.6982 174.9656 -1.4051 -1.8602 -178.2309 -1.7036 178.9473 178.6582 -0.6909 -0.5158 179.7525 178.7539 -0.9777 -177.7393 1.5862 2.1101 -178.5644 -176.3685 3.9356 0.1527 -179.5432 0.5012 -178.8046 179.854 0.5481 0.8146 -179.4968 -179.452 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562728 0.000000 8.317380 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6.257648 6.084734 5.533599 4.817202 4.366389 0.000000 4.043526 6.174365 4.900445 5.728490 2.306317 4.590523 1.303580 4.343125 6.004129 4.739007 6.097784 3.598474 5.553796 1.481913 4.260963 0.000000 4.459640 4.078840 5.730858 4.895524 3.943812 2.299489 3.580579 1.306851 5.565133 5.094951 4.732375 4.307173 3.603402 4.191156 1.478028 3.850517 0.000000 6.111673 7.709575 2.428650 3.674936 4.682258 5.957670 3.531390 5.276933 8.173949 7.041141 7.962347 5.869247 7.175253 1.404831 3.959306 2.473391 4.269108 0.000000 6.449239 6.367798 3.687276 2.428457 5.494589 4.764166 4.698203 3.652895 7.910756 7.211076 7.185568 6.278328 6.039219 3.907242 1.406900 4.277884 2.469009 3.183343 0.000000 5.073311 8.077117 4.145965 5.718020 4.300668 6.055204 2.963579 5.905152 7.674092 6.614509 7.579255 5.192820 7.244259 1.400426 5.387130 2.515471 5.031042 2.436460 4.824057 0.000000 6.714328 4.965383 5.786823 4.146687 5.624408 4.239220 5.400448 2.871656 7.256257 6.702705 6.524192 6.261396 5.092865 5.459282 1.403335 5.178591 2.524624 4.932427 2.433186 6.608753 0.000000 7.131808 8.872409 1.374687 3.347566 5.947282 6.989696 4.699859 6.296053 9.367676 8.302791 9.054888 7.047111 8.292699 2.403155 4.712140 3.750211 5.144746 1.398774 3.601003 2.774178 5.727430 0.000000 7.770761 7.392986 3.384888 1.378754 6.608155 6.021897 5.827305 4.805717 9.131935 8.370451 8.446322 7.510680 7.213864 4.705994 2.407909 5.185985 3.747487 3.636304 1.397992 5.676277 2.770366 3.801701 0.000000 6.300440 9.210232 3.622103 5.505892 5.673388 7.097082 4.316960 6.848491 8.960213 7.966230 8.747404 6.522046 8.374445 2.426171 5.970508 3.795533 5.810856 2.814785 5.115874 1.401896 7.222892 2.400583 5.779950 0.000000 8.002578 6.257545 5.587543 3.625107 6.733432 5.635297 6.417008 4.267679 8.592790 7.959049 7.910909 7.512567 6.466966 6.057415 2.431140 5.960551 3.801167 5.235760 2.811735 7.248911 1.400003 5.846601 2.397403 7.695952 0.000000 7.244314 9.585593 2.348340 4.431562 6.393041 7.529592 5.048219 7.036228 9.748760 8.738815 9.438002 7.358112 8.863254 2.814818 5.692573 4.296476 5.875485 2.459409 4.597882 2.430219 6.851010 1.406338 4.963458 1.392551 7.087848 0.000000 8.487691 7.378403 4.500119 2.351301 7.183403 6.418046 6.618596 5.086051 9.464302 8.730855 8.794500 8.083821 7.428593 5.746687 2.823327 5.978413 4.300410 4.686944 2.458777 6.856990 2.430468 5.010200 1.404321 7.073269 1.393949 6.262564 0.000000 3.959257 3.117804 11.185336 10.904675 4.539636 4.103963 5.745976 5.124993 1.110898 2.159733 2.174103 3.471671 2.927240 8.078337 7.424333 6.785759 6.236018 8.956549 8.578197 8.626848 7.641825 10.199925 9.729353 9.933565 8.940251 10.669916 9.920852 0.000000 2.916211 4.170469 10.981589 10.986323 4.267829 4.219180 5.292306 5.460490 1.110934 2.175107 2.158185 2.902899 3.458859 7.660735 7.690022 6.500588 6.337466 8.727298 8.662397 7.928810 8.209979 9.867584 9.933211 9.198070 9.559386 10.108034 10.364611 1.780701 0.000000 3.255035 2.994306 9.156923 9.029001 2.569961 3.318643 3.874258 3.909458 2.166850 1.112925 2.959854 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AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997395 0.000000 8.816576 10.200793 0.000000 8.859240 8.865484 2.841542 0.000000 2.348920 4.529184 7.234505 7.183786 0.000000 3.783642 2.351826 8.396138 7.222182 3.355208 0.000000 2.822570 5.620479 6.124723 6.404187 1.387698 3.993669 0.000000 4.743205 2.828740 7.571062 6.126589 3.641056 1.381879 4.108823 0.000000 2.955729 3.103573 10.757122 10.185569 3.726026 3.486712 4.916560 4.604953 0.000000 2.463807 3.471062 9.647822 9.303065 2.457900 3.490525 3.769468 4.300256 1.549957 0.000000 3.273577 2.461082 10.441237 9.576057 4.026186 2.451203 5.013364 3.747119 1.558441 2.614030 0.000000 1.259812 4.230188 8.498527 8.391338 1.407734 3.291012 2.435687 4.062882 2.568904 1.534330 3.069975 0.000000 3.955736 1.257294 9.655345 8.500988 3.819519 1.412563 4.799207 2.434647 2.543357 2.963823 1.529919 3.378490 0.000000 5.133929 7.442120 3.757767 4.667168 3.682016 5.610815 2.432393 5.234891 7.284797 6.135999 7.188230 4.863352 6.712158 0.000000 6.269908 5.139355 5.603273 3.759980 4.687414 3.672993 4.536291 2.427636 6.834697 6.205333 6.093547 5.629048 4.855962 4.411642 0.000000 4.125376 6.135251 4.949131 5.282402 2.304962 4.513117 1.318293 4.210776 5.963572 4.752460 5.971069 3.604278 5.467492 1.469678 3.933201 0.000000 5.037788 4.139377 6.405791 4.945217 3.819619 2.301497 3.824322 1.317869 5.573869 5.108747 4.727113 4.502907 3.607526 4.381106 1.468970 3.656159 0.000000 6.442121 8.083418 2.469918 3.490632 4.776325 6.318214 3.686107 5.654944 8.361637 7.205102 8.174546 6.056031 7.486895 1.421971 4.220257 2.481657 4.651137 0.000000 6.833149 6.476451 4.354027 2.470153 5.278485 4.771392 4.750726 3.687873 7.874491 7.149610 7.160775 6.333867 6.062289 3.895078 1.421154 3.916566 2.480495 3.388072 0.000000 5.164619 8.282922 4.237756 5.575527 4.305841 6.310269 2.922844 6.172165 7.713924 6.656562 7.631644 5.224466 7.402471 1.422870 5.543951 2.531008 5.316587 2.459714 4.943988 0.000000 7.148587 5.130615 6.304900 4.239011 5.371434 4.291929 5.463366 2.912086 7.255163 6.613911 6.602006 6.325232 5.195510 5.416770 1.424396 4.805596 2.533991 5.077355 2.456539 6.679620 0.000000 7.530402 9.379644 1.401993 3.419799 6.073812 7.496857 4.875157 6.839728 9.633161 8.518854 9.381989 7.287983 8.733431 2.458458 5.201351 3.785586 5.720181 1.414738 4.091201 2.837415 6.092062 0.000000 8.081022 7.549772 3.856230 1.420566 6.336854 6.055730 5.780370 4.865729 9.089354 8.267867 8.449475 7.504914 7.276615 4.525991 2.449791 4.742346 3.776619 3.597159 1.410692 5.632915 2.820914 4.046748 0.000000 6.482465 9.563545 3.703125 5.536377 5.709121 7.509110 4.325907 7.288540 9.085692 8.061460 8.930376 6.617223 8.676703 2.446636 6.335457 3.808939 6.291657 2.820093 5.464018 1.410324 7.485832 2.442648 5.936287 0.000000 8.353544 6.446162 5.962312 3.711374 6.423966 5.689917 6.383286 4.313805 8.569196 7.822391 7.988172 7.505992 6.580701 5.885269 2.451061 5.504058 3.811105 5.216354 2.821601 7.199363 1.408795 6.054212 2.431194 7.828345 0.000000 7.557040 10.066139 2.406713 4.589931 6.472086 8.043652 5.139587 7.590008 9.966408 8.902817 9.734396 7.536833 9.282589 2.841023 6.199777 4.309711 6.475541 2.453289 5.110643 2.459601 7.243475 1.415925 5.262779 1.413738 7.341265 0.000000 8.781434 7.556693 4.808217 2.415820 6.860809 6.458943 6.532414 5.136394 9.416428 8.584503 8.830910 8.043228 7.517664 5.504583 2.848061 5.486058 4.313731 4.565698 2.457848 6.745724 2.459842 5.131244 1.410021 7.140678 1.416080 6.448088 0.000000 4.019930 3.018909 11.535868 10.845301 4.517925 4.102061 5.802429 5.097522 1.104515 2.161256 2.185393 3.497845 2.902119 8.140029 7.381280 6.759256 6.203839 9.146699 8.524532 8.665991 7.612343 10.463089 9.678291 10.052168 8.899079 10.880976 9.864047 0.000000 2.834582 4.144763 11.278329 10.890642 4.219989 4.284224 5.275212 5.494640 1.104271 2.180470 2.168764 2.872537 3.471844 7.685371 7.669274 6.449237 6.352958 8.869150 8.613250 7.926574 8.204695 10.081086 9.868417 9.273196 9.522837 10.271347 10.295321 1.787658 0.000000 3.333470 2.918414 9.381637 8.843564 2.528392 3.286986 3.909913 3.803445 2.189261 1.107273 2.954597 2.190393 2.742223 6.087193 5.653493 4.634055 4.712870 6.987082 6.703135 6.827251 5.859389 8.359235 7.727268 8.224493 7.024585 8.913199 7.886865 2.436565 3.089461 0.000000 2.922423 4.399510 10.181046 10.055710 3.008548 4.594409 4.261499 5.344925 2.172970 1.107885 3.544780 2.149134 4.023969 6.608155 7.127330 5.247652 6.110027 7.715967 8.016578 7.060530 7.487054 9.022386 9.071197 8.464398 8.621633 9.357992 9.361346 2.511054 2.445936 1.776923 0.000000 4.234035 2.751417 11.437847 10.436906 5.128071 3.222241 6.108858 4.478109 2.180944 3.531362 1.104445 4.135014 2.150094 8.254302 6.872684 7.057122 5.516326 9.215755 7.987702 8.677038 7.307391 10.404911 9.276164 9.950826 8.703497 10.752830 9.611303 2.408217 2.573529 3.835627 4.338561 0.000000 2.728344 3.351469 10.051730 9.326100 3.911118 2.508033 4.648605 3.883001 2.187355 3.000805 1.105285 2.913734 2.193306 6.763275 6.048481 5.687570 4.604991 7.822991 6.951762 7.035787 6.778310 8.938531 8.304895 8.280446 8.163055 9.156847 8.856271 3.076523 2.397136 3.544358 3.915084 1.786489 0.000000 3.246837 4.190276 7.266647 7.022282 1.032421 3.398408 2.106656 3.407252 3.909527 2.554982 4.252324 2.103912 3.752165 3.989208 4.397942 2.520246 3.724040 4.851424 5.132605 4.872385 4.827900 6.231619 6.070120 6.241039 5.829154 6.829779 6.393258 4.495208 4.599498 2.176252 3.084538 5.316647 4.378801 0.000000 3.213122 3.249055 8.181729 7.230490 3.222692 1.032575 3.619090 2.099791 3.596851 3.615550 2.541804 3.041525 2.106000 5.255301 3.978289 4.291741 2.514173 6.096730 4.834367 5.749156 4.865630 7.188526 6.201418 6.919911 6.225929 7.568858 6.810933 4.419552 4.169378 3.697164 4.687162 3.365467 2.137939 3.568737 0.000000 4.729974 5.821219 5.011992 5.012756 2.551247 4.487063 2.127320 3.926446 6.067794 4.802854 6.096294 3.950366 5.366001 2.201860 3.485985 1.110218 3.474694 2.659008 3.643125 3.493279 4.078128 4.071279 4.306630 4.645459 4.690725 4.888978 4.799920 6.722988 6.706960 4.430246 5.307085 7.160645 6.001029 2.294091 4.518791 0.000000 4.641270 4.752597 6.159507 4.995556 3.772293 2.552609 3.488839 2.127548 5.673492 5.247055 4.786164 4.367904 3.962015 3.967243 2.201941 3.454170 1.109376 4.402497 2.652736 4.659976 3.500923 5.346294 4.059890 5.585927 4.652095 5.892666 4.892760 6.454942 6.294206 5.075992 6.234889 5.602519 4.407131 3.967692 2.292281 3.612213 0.000000 6.754557 7.719397 2.729371 3.064909 4.827375 6.159267 3.986409 5.307679 8.327664 7.150490 8.136420 6.182043 7.279148 2.184921 3.679603 2.683633 4.367192 1.097215 2.956828 3.453120 4.291156 2.182306 2.943537 3.917168 4.283596 3.447445 3.675543 9.013359 8.952814 6.767389 7.686777 9.158898 7.921603 4.671757 6.117884 2.389599 4.383375 0.000000 6.469482 6.812295 4.078653 2.718516 5.173218 4.831465 4.428225 3.996096 7.858819 7.164419 7.119517 6.159360 6.205514 3.420781 2.186513 3.691571 2.685814 3.077937 1.097887 4.228148 3.452894 3.620268 2.180625 4.660101 3.919173 4.406161 3.449727 8.621214 8.482459 6.881415 8.026089 7.967864 6.745218 5.242424 4.657773 3.739308 2.381918 3.021531 0.000000 4.386488 8.066213 5.331141 6.535937 3.951934 6.123795 2.621311 6.224504 7.119854 6.123323 7.123447 4.633615 7.104959 2.175140 6.016461 2.749595 5.530297 3.444886 5.612926 1.093755 7.177579 3.930959 6.461690 2.190613 7.855101 3.457062 7.547635 8.113847 7.205386 6.457621 6.465053 8.155676 6.465017 4.696087 5.468235 3.834191 4.809656 4.348337 4.882288 0.000000 7.040172 4.310447 7.320342 5.332433 5.339690 3.933794 5.701322 2.601853 6.710055 6.181926 6.071011 6.139059 4.587548 6.070920 2.173960 5.235286 2.751147 5.906861 3.441056 7.324289 1.093917 7.020700 3.914664 8.254461 2.188176 8.133834 3.457137 6.936895 7.721573 5.343464 7.061632 6.692823 6.406988 4.704780 4.694890 4.472789 3.843703 5.134710 4.347960 7.700287 0.000000 6.829929 10.300398 4.574168 6.491964 6.384912 8.200945 5.006043 8.110820 9.588018 8.630598 9.448720 7.138426 9.340527 3.440137 7.294741 4.699008 7.140652 3.915462 6.432122 2.172684 8.496295 3.431815 6.946194 1.095464 8.881653 2.169636 8.187758 10.596231 9.660232 8.908797 8.986238 10.441809 8.713901 7.021601 7.518011 5.615958 6.342570 5.012459 5.554715 2.525404 9.244687 0.000000 9.119321 6.765869 6.803482 4.584321 7.132746 6.360620 7.224460 4.988918 9.071636 8.338703 8.548125 8.188743 7.086831 6.822839 3.443693 6.362023 4.700365 6.136344 3.916724 8.174672 2.171667 6.978854 3.421746 8.822056 1.095169 8.306665 2.171337 9.282570 10.076208 7.448709 9.093956 9.207659 8.839033 6.430250 7.006311 5.455795 5.623932 5.139367 5.014324 8.820663 2.522905 9.889113 0.000000 8.565789 11.101907 2.604339 4.990150 7.558749 9.041853 6.217240 8.570202 11.023453 9.982243 10.755981 8.599282 10.308839 3.934926 7.063719 5.403232 7.409037 3.436231 5.872681 3.458121 8.091636 2.167879 5.880548 2.195965 8.084781 1.094076 7.069418 11.951107 11.305073 10.004156 10.434088 11.758038 10.143370 7.923365 8.544644 5.958012 6.802659 4.339478 5.155395 4.373998 9.030129 2.522733 9.036590 0.000000 9.791317 8.563621 4.903181 2.617233 7.808899 7.543394 7.441110 6.213302 10.447582 9.568264 9.901613 9.035978 8.576410 6.214056 3.941674 6.318519 5.406676 5.115242 3.441026 7.434466 3.458548 5.491095 2.168709 7.693985 2.198748 6.843045 1.093787 10.870178 11.333791 8.842655 10.301671 10.682282 9.941095 7.310876 7.901079 5.609889 5.960818 4.206760 4.341273 8.308785 4.374349 8.737592 2.525934 7.349129 0.000000 8.873911 9.755142 0.998504 2.031698 7.143918 8.064799 6.165031 7.114873 10.577132 9.486283 10.216953 8.444724 9.308116 3.957739 4.995041 4.928587 5.970072 2.560071 3.764859 4.711749 5.546407 1.995315 3.039043 4.417988 5.073107 3.241767 3.869891 11.293896 11.183421 9.116678 10.066195 11.189273 9.911081 7.054679 7.962121 4.792319 5.876654 2.415112 3.719578 5.786169 6.582833 5.368207 5.875026 3.561418 3.910118 0.000000 8.694083 9.032873 2.771306 0.990534 7.229398 7.201366 6.337925 6.225605 10.200843 9.384202 9.522752 8.362765 8.545546 4.546814 3.975745 5.310803 4.959348 3.493410 2.570195 5.245885 4.720726 3.217622 2.004351 5.079919 4.419366 4.159876 3.234404 10.933255 10.835469 9.028396 10.163523 10.372856 9.165053 7.205881 7.079639 5.241776 4.799989 3.365378 2.423368 6.188960 5.798984 5.951799 5.367010 4.488165 3.546535 2.256856 0.000000 0.2653050 0.1211393 0.0887556 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= 298 298 298 298 298 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 17046 LenP2D= 52271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.44D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.74488285796 -1253.56551078176 0.179372076197 -1254.12075925112 -0.555248469360 -1254.21312508009 -0.092365828967 -1254.25620750724 -0.043082427149 -1254.26293903879 -0.006731531548 -1254.26391481313 -0.000975774347 -1254.26396954224 -0.000054729106 -1254.26398961982 -0.000020077583 -1254.26409701658 -0.000107396755 -1254.26410675013 -0.000009733550 -1254.26410219610 0.000004554025 -1254.26410759846 -0.000005402359 -1254.26410777031 -0.000000171849 -1254.26410777393 -0.000000003623 -1254.26410777419 -0.000000000258 -1254.26410777432 -0.000000000127 -1254.26410777435 -0.000000000032 -1254.26410777 18 1.249504621229e+03 -7.787378679618e+03 2.853707010759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10176865e-01 -1.05674943e+00 8.04426893e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008078260 -0.024729927 -0.066564426 0.000961305 0.060262834 0.043072948 0.022094338 0.006333518 0.012766111 0.019065524 -0.011182701 -0.012271368 -0.010864673 0.002662417 -0.006621439 -0.009018698 0.001513690 -0.000905548 -0.002539379 -0.003579804 -0.001196817 -0.001078490 0.003238510 0.001422831 -0.017626407 -0.001693606 0.003087847 -0.005549463 0.004419348 0.011128225 -0.006315223 0.001187608 -0.019165762 0.018458462 0.017115209 0.073497249 0.007769706 -0.059916362 -0.047899551 -0.011117490 0.007806267 0.011512187 -0.015730313 -0.007867966 -0.009867258 0.012721039 -0.007198506 -0.006869730 0.015324366 0.003078724 0.004099030 0.000554978 -0.007061172 0.001662558 0.001163501 0.004914463 -0.000437218 -0.008818869 -0.006103373 -0.006978124 -0.007152615 0.012844864 0.006391603 0.000826257 -0.005875520 -0.001742387 0.002446127 0.005803513 0.001674576 -0.005251061 -0.009005835 -0.007297263 -0.003816021 0.010066365 0.005597688 0.001657818 0.000272544 -0.000063397 0.001999175 -0.001261829 0.000074502 0.002351789 -0.002554319 -0.000705112 0.002361503 0.002282018 0.000816637 0.001639320 -0.003739660 -0.002631038 0.000573875 0.000404546 -0.001702004 0.001944204 -0.001054613 0.004552733 0.002662996 0.003480243 0.005874355 -0.001016719 0.002707898 0.001908868 -0.001036325 0.002412598 0.001999269 -0.004799075 0.006257434 0.004952601 -0.005558059 -0.002414831 -0.001975025 0.000839335 0.004938006 0.004017852 -0.001123472 -0.005173656 -0.003647486 -0.002943739 0.000011990 0.000866066 -0.002086230 -0.001117959 -0.000977915 -0.000240811 -0.002493517 -0.001591686 0.000370543 0.002666628 0.001545143 0.004016960 -0.000765449 -0.000956793 0.004529075 -0.000263670 0.000758737 0.001974831 -0.006187363 -0.008636176 0.003454367 0.004560401 0.007423910 0.073497249 0.014062683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.29009481325 -1254.29017272707 -0.000077913818 -1254.29016790175 0.000004825319 -1254.29017439720 -0.000006495446 -1254.29017436169 0.000000035512 -1254.29017449217 -0.000000130479 -1254.29017449602 -0.000000003849 -1254.29017449626 -0.000000000243 -1254.29017449628 -0.000000000017 -1254.29017449636 -0.000000000086 -1254.29017450 10 1.248358829793e+03 -7.705931033974e+03 2.813283388645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821860 -18.789202 -18.750136 -18.748209 -14.076500 -14.076463 -14.059601 -14.055522 -10.017337 -10.014794 -9.991479 -9.976705 -9.961203 -9.958188 -9.944445 -9.934030 -9.933151 -9.928994 -9.927532 -9.922957 -9.920088 -9.919554 -9.917669 -9.917176 -9.916059 -9.913893 -9.909101 -0.994760 -0.977669 -0.975429 -0.968201 -0.932760 -0.930970 -0.811356 -0.804480 -0.787000 -0.778288 -0.739141 -0.712426 -0.702487 -0.694926 -0.681148 -0.667797 -0.625484 -0.607862 -0.586355 -0.575242 -0.571176 -0.557938 -0.555590 -0.545777 -0.531640 -0.519722 -0.508948 -0.477877 -0.469383 -0.464530 -0.460510 -0.450855 -0.446761 -0.437230 -0.427547 -0.422673 -0.412827 -0.402548 -0.401275 -0.399049 -0.395086 -0.390519 -0.387437 -0.381437 -0.370235 -0.367428 -0.358071 -0.356204 -0.345424 -0.342020 -0.335516 -0.333734 -0.325050 -0.323175 -0.320050 -0.317559 -0.310495 -0.307535 -0.298323 -0.291947 -0.266682 -0.256226 -0.252239 -0.248799 -0.233382 -0.217575 -0.214983 -0.212663 -0.210647 -0.200394 -0.104673 -0.094020 -0.057172 -0.040623 -0.036434 -0.032403 -0.010209 -0.002228 0.005799 0.030831 0.036795 0.059447 0.065500 0.078395 0.085274 0.087543 0.092042 0.094471 0.098855 0.107109 0.113241 0.119237 0.123503 0.127057 0.128572 0.129730 0.138412 0.139109 0.144516 0.148532 0.152456 0.154737 0.167380 0.167516 0.177883 0.183091 0.190218 0.195643 0.204684 0.207562 0.211320 0.215926 0.219603 0.224351 0.225871 0.230697 0.242954 0.245548 0.249639 0.270387 0.271990 0.274466 0.277855 0.284682 0.285994 0.292820 0.296208 0.300774 0.303259 0.310322 0.321423 0.324556 0.329586 0.335217 0.339137 0.344188 0.347737 0.350319 0.352342 0.355947 0.363454 0.364504 0.365947 0.368532 0.373268 0.374565 0.381904 0.383110 0.386765 0.390736 0.394199 0.401910 0.403419 0.410213 0.414107 0.414672 0.421267 0.423711 0.424821 0.433507 0.441568 0.444608 0.453926 0.455387 0.469480 0.485314 0.489543 0.495662 0.509986 0.519703 0.527243 0.531002 0.536051 0.541363 0.552366 0.562050 0.569804 0.576467 0.592223 0.601614 0.614434 0.619517 0.623458 0.628953 0.638147 0.644132 0.652121 0.665676 0.668806 0.672540 0.679788 0.682312 0.695362 0.703304 0.728496 0.737049 0.740103 0.752776 0.773978 0.780283 0.801365 0.804869 0.813203 0.822166 0.830983 0.851832 0.854328 0.866307 0.887172 0.893895 0.902938 0.912789 0.920679 0.933030 0.934495 0.945160 0.949469 0.965957 0.975113 0.982768 0.989486 0.996339 1.014620 1.022410 1.038285 1.045526 1.056538 1.068033 1.092712 1.108402 1.110852 1.115307 1.120372 1.146173 1.151218 1.156455 1.166305 1.171625 1.201490 1.222818 1.240250 1.259760 1.264636 1.303235 1.344489 1.364173 1.398665 1.447660 1.453799 1.465657 1.524392 1.533587 1.710449 1.713073 1.728021 1.739625 22.253887 22.307063 22.379206 22.464180 22.492790 22.507595 22.529997 22.541681 22.570780 22.598345 22.610211 22.618771 22.638553 22.648579 22.654296 22.677986 22.690703 22.756019 22.769784 31.410242 31.433985 31.512197 31.519103 41.500576 41.535198 41.555953 41.560486 29.117123 29.116699 29.117136 29.117098 22.044895 22.045077 22.046618 22.046754 15.957702 15.957217 15.957051 15.957122 15.953429 15.953575 15.954867 15.954837 15.953311 15.955797 15.954807 15.955954 15.954518 15.953315 15.955908 15.956147 15.958704 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0.81404 0.75015 0.58106 0.93208 0.86585 0.81848 0.14368 0.17351 0.16457 1.17447 0.81402 0.77318 0.32406 0.78397 0.90767 0.83540 0.02354 -0.00180 0.11583 1.17447 0.81401 0.77288 0.32209 0.82286 0.82483 0.87868 -0.00967 0.00250 0.09112 1.17442 0.81413 0.75622 0.52062 0.91132 0.89282 0.79831 -0.07011 0.16508 0.21994 1.17442 0.81413 0.75638 0.52468 0.89997 0.86964 0.83245 -0.04855 0.16294 0.19488 1.17436 0.81412 0.75146 0.54783 0.93810 0.87503 0.80743 0.10062 0.14171 0.20969 1.17436 0.81411 0.75105 0.55245 0.93412 0.85144 0.83735 0.15483 0.11203 0.18693 0.51224 0.25529 0.51136 0.24874 0.51188 0.25081 0.50682 0.24419 0.50837 0.25204 0.51184 0.25394 0.49161 0.21360 0.49083 0.19936 0.51216 0.27357 0.51189 0.27052 0.51239 0.23597 0.51102 0.23879 0.51116 0.20995 0.51025 0.20287 0.51526 0.25307 0.51469 0.24877 0.51084 0.23363 0.51033 0.22894 0.46617 0.14447 0.47773 0.14258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.225260 -0.215362 -0.456050 -0.490672 -0.393825 -0.381991 0.044981 0.045660 -0.378987 -0.548659 -0.536745 0.255348 0.232486 0.482075 0.488709 -0.391659 -0.393453 -0.527799 -0.529504 -0.414725 -0.417779 0.249656 0.306228 -0.182760 -0.180949 -0.360354 -0.368690 0.232471 0.239908 0.237318 0.248996 0.239595 0.234215 0.294791 0.309804 0.214263 0.217589 0.251641 0.250193 0.278887 0.286878 0.231678 0.236538 0.255529 0.260736 0.389360 0.379692 0.00000 5.34786914e-01 1.25987983e-01 -3.08477047e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3593 0.3202 -0.0784 1.3987 -160.1529 -180.0012 -146.4016 7.6240 -5.7019 3.9341 2.0323 -17.8159 15.7836 7.6240 -5.7019 3.9341 -89.9853 -80.7833 5.0436 74.8218 51.2018 1.4132 -5.1927 11.5809 -10.5861 54.5820 -9556.7356 -5203.1980 -689.5569 955.6197 -256.0418 1078.9070 227.0147 -160.0345 17.7735 -2777.0581 -1576.6049 -960.2962 19.8785 -40.5494 275.3538 0 -1254.2901745 5.534E-9 6.84E-5 1.5110012,-13.2457212,11.73472,5.6682573,-4.2392194,2.9249231 C01 [X(C19H20N4O4)] 0.5347869 0.125988 -0.0308477 @ -0.000054390 -0.000133111 -0.000035375 0.000066247 0.000106223 0.000106375 0.000174872 0.000188378 0.000056906 0.000064803 -0.000122350 -0.000043789 0.000051529 -0.000046755 0.000080581 0.000191967 -0.000073158 0.000065774 0.000127435 0.000050202 0.000051905 0.000062501 -0.000081889 -0.000082184 -0.000012669 -0.000108675 -0.000178195 -0.000044825 0.000005350 -0.000011129 0.000058067 0.000042874 -0.000048676 0.000063738 0.000196367 -0.000029751 -0.000235436 -0.000016122 -0.000103981 -0.000080329 -0.000003880 -0.000172679 0.000061907 -0.000013111 0.000043901 -0.000116511 -0.000028492 0.000146365 -0.000139376 0.000031139 0.000003049 -0.000013830 -0.000101105 -0.000069522 -0.000073555 0.000066161 0.000091007 0.000030864 0.000028336 0.000054632 -0.000007880 0.000056030 -0.000080630 -0.000082073 0.000006170 0.000016551 0.000034977 -0.000034872 0.000028196 0.000005323 -0.000001050 -0.000006566 0.000035495 -0.000010482 0.000020720 -0.000028755 0.000019787 0.000003322 -0.000080722 0.000029498 0.000000307 -0.000019591 0.000047332 0.000099152 -0.000001573 0.000078811 0.000035068 0.000028713 -0.000009259 -0.000057512 -0.000030478 -0.000027128 0.000011041 -0.000025282 -0.000053028 0.000014224 0.000048359 0.000001010 0.000020214 0.000009887 -0.000009184 -0.000031557 -0.000022896 -0.000015706 0.000029288 0.000007537 0.000000819 0.000020118 0.000013217 0.000007631 -0.000037005 0.000027513 0.000078269 0.000015391 0.000000386 -0.000032877 -0.000025267 -0.000012155 -0.000011228 -0.000003586 -0.000005640 -0.000015159 0.000019296 0.000007499 -0.000009511 0.000005982 -0.000008838 0.000011633 -0.000002983 -0.000001159 -0.000015785 -0.000012178 0.000021310 -0.000004525 -0.000005718 -0.000071233 -0.000163467 0.000047324 -0.000024948 0.000089890 -0.000048407 348.22769999999974 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267039 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28579.inp" -scrdir="/scratch/" chk=000267039-Freq.chk nprocshared=4 mem=7GB #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 000267039 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000084 0.087754 0.025210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.661208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2389.9986506231 310 728 310 97 97 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997396 0.000000 8.816575 10.200793 0.000000 8.859240 8.865485 2.841542 0.000000 2.348920 4.529185 7.234505 7.183787 0.000000 3.783643 2.351826 8.396138 7.222182 3.355208 0.000000 2.822570 5.620479 6.124723 6.404187 1.387698 3.993669 0.000000 4.743205 2.828740 7.571062 6.126590 3.641056 1.381878 4.108822 0.000000 2.955730 3.103574 10.757122 10.185570 3.726026 3.486712 4.916560 4.604953 0.000000 2.463807 3.471063 9.647821 9.303065 2.457900 3.490525 3.769467 4.300255 1.549958 0.000000 3.273578 2.461082 10.441237 9.576058 4.026186 2.451203 5.013364 3.747119 1.558441 2.614030 0.000000 1.259812 4.230189 8.498527 8.391338 1.407733 3.291012 2.435686 4.062882 2.568904 1.534330 3.069975 0.000000 3.955736 1.257294 9.655345 8.500988 3.819519 1.412563 4.799206 2.434647 2.543357 2.963823 1.529919 3.378490 0.000000 5.133930 7.442120 3.757767 4.667168 3.682016 5.610816 2.432394 5.234891 7.284798 6.135998 7.188231 4.863353 6.712158 0.000000 6.269909 5.139355 5.603273 3.759980 4.687414 3.672994 4.536292 2.427637 6.834698 6.205333 6.093548 5.629049 4.855962 4.411643 0.000000 4.125376 6.135251 4.949131 5.282402 2.304963 4.513118 1.318292 4.210776 5.963572 4.752459 5.971070 3.604278 5.467492 1.469679 3.933202 0.000000 5.037788 4.139377 6.405791 4.945217 3.819619 2.301497 3.824322 1.317869 5.573869 5.108746 4.727113 4.502906 3.607525 4.381107 1.468971 3.656160 0.000000 6.442121 8.083418 2.469917 3.490632 4.776326 6.318215 3.686107 5.654944 8.361638 7.205102 8.174546 6.056031 7.486895 1.421971 4.220257 2.481658 4.651136 0.000000 6.833149 6.476450 4.354028 2.470154 5.278485 4.771392 4.750726 3.687873 7.874491 7.149609 7.160775 6.333866 6.062288 3.895078 1.421154 3.916566 2.480495 3.388072 0.000000 5.164619 8.282922 4.237755 5.575527 4.305841 6.310269 2.922844 6.172164 7.713924 6.656562 7.631645 5.224466 7.402470 1.422869 5.543951 2.531007 5.316587 2.459713 4.943987 0.000000 7.148587 5.130614 6.304900 4.239012 5.371435 4.291929 5.463366 2.912086 7.255163 6.613911 6.602006 6.325232 5.195510 5.416771 1.424396 4.805597 2.533991 5.077356 2.456540 6.679620 0.000000 7.530401 9.379643 1.401993 3.419799 6.073812 7.496857 4.875157 6.839728 9.633161 8.518853 9.381989 7.287982 8.733430 2.458457 5.201351 3.785585 5.720181 1.414737 4.091201 2.837414 6.092062 0.000000 8.081022 7.549771 3.856231 1.420566 6.336855 6.055730 5.780370 4.865729 9.089354 8.267867 8.449476 7.504914 7.276615 4.525992 2.449790 4.742347 3.776619 3.597159 1.410692 5.632915 2.820914 4.046748 0.000000 6.482465 9.563545 3.703125 5.536377 5.709121 7.509110 4.325908 7.288539 9.085692 8.061459 8.930377 6.617222 8.676702 2.446635 6.335457 3.808939 6.291656 2.820092 5.464018 1.410324 7.485833 2.442648 5.936287 0.000000 8.353544 6.446162 5.962313 3.711374 6.423966 5.689917 6.383286 4.313805 8.569197 7.822391 7.988172 7.505993 6.580701 5.885270 2.451061 5.504058 3.811105 5.216354 2.821601 7.199363 1.408795 6.054212 2.431194 7.828345 0.000000 7.557040 10.066140 2.406713 4.589931 6.472086 8.043653 5.139587 7.590008 9.966408 8.902817 9.734397 7.536832 9.282589 2.841023 6.199778 4.309711 6.475541 2.453289 5.110644 2.459601 7.243476 1.415926 5.262779 1.413738 7.341266 0.000000 8.781434 7.556693 4.808218 2.415821 6.860809 6.458942 6.532414 5.136393 9.416428 8.584502 8.830910 8.043227 7.517663 5.504583 2.848060 5.486059 4.313730 4.565698 2.457848 6.745724 2.459842 5.131243 1.410021 7.140679 1.416080 6.448089 0.000000 4.019930 3.018909 11.535867 10.845301 4.517925 4.102061 5.802428 5.097522 1.104514 2.161256 2.185393 3.497845 2.902119 8.140029 7.381280 6.759255 6.203839 9.146699 8.524531 8.665991 7.612343 10.463088 9.678291 10.052168 8.899079 10.880976 9.864047 0.000000 2.834581 4.144764 11.278328 10.890642 4.219988 4.284224 5.275212 5.494640 1.104270 2.180470 2.168764 2.872537 3.471843 7.685371 7.669274 6.449237 6.352958 8.869150 8.613249 7.926574 8.204695 10.081085 9.868417 9.273195 9.522837 10.271347 10.295320 1.787658 0.000000 3.333471 2.918415 9.381636 8.843564 2.528392 3.286986 3.909913 3.803444 2.189262 1.107273 2.954597 2.190393 2.742223 6.087193 5.653494 4.634055 4.712870 6.987082 6.703135 6.827251 5.859389 8.359235 7.727269 8.224492 7.024585 8.913199 7.886864 2.436564 3.089461 0.000000 2.922424 4.399510 10.181046 10.055710 3.008548 4.594409 4.261499 5.344924 2.172969 1.107885 3.544780 2.149134 4.023968 6.608155 7.127330 5.247652 6.110027 7.715968 8.016577 7.060530 7.487054 9.022386 9.071197 8.464398 8.621633 9.357992 9.361346 2.511053 2.445935 1.776923 0.000000 4.234036 2.751418 11.437847 10.436906 5.128071 3.222241 6.108858 4.478109 2.180945 3.531363 1.104445 4.135015 2.150094 8.254302 6.872684 7.057123 5.516326 9.215756 7.987702 8.677039 7.307391 10.404910 9.276164 9.950826 8.703497 10.752830 9.611303 2.408217 2.573529 3.835627 4.338561 0.000000 2.728345 3.351468 10.051730 9.326100 3.911117 2.508033 4.648604 3.883000 2.187355 3.000804 1.105285 2.913734 2.193305 6.763276 6.048481 5.687570 4.604991 7.822992 6.951761 7.035787 6.778309 8.938530 8.304895 8.280446 8.163054 9.156848 8.856270 3.076523 2.397136 3.544358 3.915084 1.786489 0.000000 3.246837 4.190277 7.266646 7.022281 1.032421 3.398409 2.106655 3.407251 3.909527 2.554982 4.252325 2.103912 3.752165 3.989207 4.397942 2.520246 3.724040 4.851424 5.132604 4.872384 4.827900 6.231617 6.070120 6.241038 5.829155 6.829778 6.393257 4.495208 4.599498 2.176252 3.084538 5.316648 4.378800 0.000000 3.213122 3.249055 8.181729 7.230490 3.222691 1.032575 3.619090 2.099791 3.596851 3.615550 2.541805 3.041525 2.105999 5.255301 3.978289 4.291741 2.514173 6.096730 4.834366 5.749155 4.865630 7.188525 6.201418 6.919911 6.225929 7.568858 6.810932 4.419551 4.169378 3.697164 4.687161 3.365467 2.137939 3.568736 0.000000 4.729975 5.821219 5.011991 5.012756 2.551248 4.487063 2.127320 3.926446 6.067795 4.802854 6.096295 3.950366 5.366002 2.201860 3.485986 1.110218 3.474694 2.659009 3.643125 3.493279 4.078129 4.071278 4.306630 4.645459 4.690726 4.888978 4.799920 6.722988 6.706960 4.430246 5.307085 7.160645 6.001029 2.294091 4.518791 0.000000 4.641271 4.752596 6.159507 4.995556 3.772293 2.552609 3.488839 2.127548 5.673493 5.247055 4.786164 4.367904 3.962015 3.967243 2.201941 3.454170 1.109376 4.402497 2.652735 4.659976 3.500923 5.346293 4.059889 5.585927 4.652095 5.892666 4.892759 6.454942 6.294206 5.075992 6.234889 5.602519 4.407131 3.967691 2.292281 3.612213 0.000000 6.754557 7.719397 2.729370 3.064909 4.827375 6.159267 3.986410 5.307679 8.327665 7.150490 8.136421 6.182043 7.279148 2.184921 3.679604 2.683634 4.367193 1.097215 2.956828 3.453119 4.291157 2.182305 2.943538 3.917168 4.283596 3.447445 3.675543 9.013358 8.952814 6.767389 7.686777 9.158898 7.921603 4.671756 6.117884 2.389599 4.383375 0.000000 6.469482 6.812295 4.078653 2.718516 5.173219 4.831466 4.428225 3.996097 7.858820 7.164419 7.119517 6.159360 6.205514 3.420781 2.186513 3.691572 2.685814 3.077937 1.097887 4.228148 3.452894 3.620268 2.180625 4.660101 3.919173 4.406162 3.449727 8.621214 8.482459 6.881416 8.026090 7.967865 6.745218 5.242424 4.657773 3.739309 2.381918 3.021532 0.000000 4.386488 8.066213 5.331141 6.535937 3.951933 6.123795 2.621312 6.224504 7.119855 6.123323 7.123447 4.633615 7.104959 2.175140 6.016462 2.749594 5.530297 3.444886 5.612925 1.093755 7.177579 3.930958 6.461690 2.190613 7.855101 3.457062 7.547635 8.113846 7.205386 6.457620 6.465054 8.155676 6.465017 4.696086 5.468235 3.834191 4.809656 4.348337 4.882288 0.000000 7.040173 4.310447 7.320343 5.332433 5.339690 3.933794 5.701322 2.601854 6.710056 6.181927 6.071012 6.139059 4.587549 6.070920 2.173960 5.235287 2.751147 5.906861 3.441056 7.324289 1.093916 7.020700 3.914663 8.254460 2.188176 8.133834 3.457136 6.936895 7.721574 5.343465 7.061632 6.692824 6.406988 4.704781 4.694890 4.472790 3.843703 5.134710 4.347961 7.700287 0.000000 6.829929 10.300398 4.574168 6.491964 6.384912 8.200946 5.006044 8.110820 9.588018 8.630598 9.448720 7.138426 9.340527 3.440136 7.294742 4.699008 7.140653 3.915462 6.432123 2.172684 8.496295 3.431816 6.946194 1.095464 8.881653 2.169636 8.187759 10.596231 9.660232 8.908797 8.986238 10.441809 8.713901 7.021601 7.518012 5.615958 6.342571 5.012459 5.554716 2.525404 9.244687 0.000000 9.119322 6.765869 6.803482 4.584321 7.132746 6.360620 7.224459 4.988918 9.071637 8.338702 8.548125 8.188743 7.086831 6.822839 3.443693 6.362023 4.700364 6.136344 3.916724 8.174671 2.171667 6.978853 3.421746 8.822056 1.095169 8.306666 2.171337 9.282570 10.076208 7.448709 9.093955 9.207659 8.839033 6.430250 7.006311 5.455795 5.623932 5.139368 5.014324 8.820663 2.522904 9.889113 0.000000 8.565788 11.101907 2.604339 4.990150 7.558749 9.041853 6.217240 8.570202 11.023454 9.982242 10.755981 8.599282 10.308838 3.934925 7.063720 5.403232 7.409037 3.436231 5.872681 3.458120 8.091637 2.167880 5.880548 2.195965 8.084782 1.094076 7.069419 11.951107 11.305072 10.004156 10.434088 11.758039 10.143370 7.923365 8.544644 5.958012 6.802659 4.339478 5.155395 4.373998 9.030130 2.522733 9.036590 0.000000 9.791317 8.563621 4.903181 2.617232 7.808899 7.543394 7.441110 6.213302 10.447583 9.568263 9.901613 9.035978 8.576410 6.214056 3.941674 6.318519 5.406676 5.115241 3.441026 7.434465 3.458548 5.491095 2.168708 7.693984 2.198748 6.843045 1.093788 10.870178 11.333790 8.842655 10.301671 10.682282 9.941094 7.310875 7.901078 5.609889 5.960817 4.206759 4.341272 8.308784 4.374349 8.737592 2.525935 7.349129 0.000000 8.873911 9.755143 0.998504 2.031698 7.143918 8.064799 6.165031 7.114873 10.577133 9.486283 10.216953 8.444724 9.308116 3.957739 4.995042 4.928587 5.970072 2.560070 3.764859 4.711749 5.546407 1.995315 3.039043 4.417988 5.073107 3.241768 3.869892 11.293896 11.183421 9.116678 10.066195 11.189274 9.911081 7.054679 7.962121 4.792319 5.876654 2.415112 3.719578 5.786168 6.582833 5.368207 5.875026 3.561419 3.910117 0.000000 8.694083 9.032873 2.771306 0.990534 7.229398 7.201366 6.337925 6.225605 10.200844 9.384201 9.522752 8.362765 8.545546 4.546813 3.975745 5.310802 4.959348 3.493409 2.570195 5.245884 4.720727 3.217621 2.004351 5.079918 4.419366 4.159876 3.234405 10.933254 10.835469 9.028396 10.163522 10.372856 9.165053 7.205880 7.079639 5.241775 4.799989 3.365378 2.423367 6.188960 5.798984 5.951798 5.367010 4.488165 3.546535 2.256855 0.000000 C19H20N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:24,25,9,20,21,26,27,10,11,18,19,16,17,14,15,22,23,12,13,7,8,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1/rA:47O1O1OONNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s1s5s10;s2s6s11;;;s7s14;s8s15;s14;s15;s14;s15;s3s18;s4s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2653050 0.1211393 0.0887556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 17046 LenP2D= 52271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.44D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.76555880212 -1253.03656499416 0.728993807955 -1253.78286190057 -0.746296906407 -1254.20075146179 -0.417889561219 -1254.23046932331 -0.029717861525 -1254.28672167650 -0.056252353185 -1254.28971605756 -0.002994381061 -1254.29000905206 -0.000292994500 -1254.29011333076 -0.000104278702 -1254.29013574287 -0.000022412104 -1254.29014346464 -0.000007721771 -1254.29015101473 -0.000007550091 -1254.29015779378 -0.000006779054 -1254.29015318464 0.000004609143 -1254.29016044971 -0.000007265075 -1254.29016069669 -0.000000246972 -1254.29016070457 -0.000000007888 -1254.29016070535 -0.000000000780 -1254.29016070552 -0.000000000166 -1254.29016070552 -0.000000000001 -1254.29016071 20 1.248358843181e+03 -7.705930955606e+03 2.813283301097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.47D+03 1.79D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 4.82D+02 3.02D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.36D+00 9.54D-02. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.28D-03 3.07D-03. 111 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.46D-07 2.92D-05. 12 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.97D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 7.27D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.182 14.156 233.148 -7.785 53.273 159.330 916.402 42.998 427.237 -14.917 162.449 316.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8583.500S Sat Mar 3 04:33:45 2018 -18.82185 -18.78920 -18.75013 -18.74820 -14.07650 -14.07646 -14.05960 -14.05553 -10.01734 -10.01479 -9.99147 -9.97671 -9.96120 -9.95820 -9.94444 -9.93405 -9.93314 -9.92899 -9.92753 -9.92296 -9.92008 -9.91955 -9.91767 -9.91718 -9.91607 -9.91390 -9.90911 -0.99475 -0.97767 -0.97543 -0.96820 -0.93276 -0.93097 -0.81135 -0.80448 -0.78699 -0.77829 -0.73915 -0.71242 -0.70249 -0.69492 -0.68115 -0.66780 -0.62548 -0.60786 -0.58635 -0.57524 -0.57118 -0.55794 -0.55559 -0.54578 -0.53164 -0.51972 -0.50895 -0.47787 -0.46938 -0.46453 -0.46051 -0.45086 -0.44677 -0.43723 -0.42755 -0.42268 -0.41283 -0.40255 -0.40128 -0.39905 -0.39509 -0.39052 -0.38744 -0.38144 -0.37023 -0.36743 -0.35807 -0.35620 -0.34543 -0.34202 -0.33551 -0.33373 -0.32505 -0.32318 -0.32005 -0.31756 -0.31050 -0.30754 -0.29832 -0.29195 -0.26668 -0.25623 -0.25224 -0.24880 -0.23338 -0.21758 -0.21498 -0.21266 -0.21064 -0.20040 -0.10467 -0.09402 -0.05717 -0.04063 -0.03643 -0.03240 -0.01020 -0.00223 0.00580 0.03083 0.03679 0.05945 0.06550 0.07839 0.08528 0.08754 0.09205 0.09447 0.09886 0.10712 0.11324 0.11923 0.12350 0.12706 0.12858 0.12974 0.13841 0.13910 0.14451 0.14853 0.15245 0.15474 0.16738 0.16752 0.17788 0.18308 0.19021 0.19565 0.20471 0.20755 0.21132 0.21591 0.21960 0.22437 0.22585 0.23069 0.24295 0.24553 0.24963 0.27038 0.27199 0.27445 0.27785 0.28467 0.28600 0.29283 0.29612 0.30078 0.30327 0.31031 0.32143 0.32455 0.32958 0.33523 0.33913 0.34420 0.34775 0.35030 0.35233 0.35594 0.36347 0.36449 0.36592 0.36853 0.37326 0.37456 0.38190 0.38310 0.38677 0.39073 0.39420 0.40193 0.40339 0.41022 0.41411 0.41466 0.42126 0.42370 0.42482 0.43347 0.44157 0.44460 0.45392 0.45540 0.46949 0.48530 0.48955 0.49567 0.50998 0.51970 0.52723 0.53100 0.53603 0.54137 0.55237 0.56203 0.56981 0.57646 0.59221 0.60161 0.61442 0.61952 0.62346 0.62895 0.63814 0.64411 0.65210 0.66569 0.66877 0.67254 0.67977 0.68233 0.69534 0.70330 0.72851 0.73706 0.74011 0.75276 0.77398 0.78031 0.80138 0.80487 0.81321 0.82218 0.83100 0.85184 0.85434 0.86631 0.88715 0.89389 0.90293 0.91279 0.92068 0.93303 0.93449 0.94515 0.94945 0.96595 0.97511 0.98276 0.98947 0.99632 1.01455 1.02238 1.03827 1.04552 1.05654 1.06801 1.09272 1.10838 1.11083 1.11527 1.12034 1.14618 1.15122 1.15645 1.16630 1.17163 1.20147 1.22280 1.24026 1.25974 1.26463 1.30322 1.34447 1.36415 1.39863 1.44765 1.45382 1.46567 1.52439 1.53359 1.71044 1.71307 1.72802 1.73962 22.25389 22.30706 22.37921 22.46418 22.49279 22.50758 22.53000 22.54167 22.57078 22.59835 22.61020 22.61876 22.63856 22.64857 22.65429 22.67799 22.69070 22.75603 22.76978 31.41025 31.43398 31.51220 31.51910 41.50058 41.53520 41.55595 41.56049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.225248 -0.215357 -0.456059 -0.490694 -0.393701 -0.381953 0.045003 0.045686 -0.379056 -0.548658 -0.536857 0.255306 0.232522 0.481941 0.488638 -0.391746 -0.393422 -0.527852 -0.529601 -0.414544 -0.417648 0.249656 0.306313 -0.182675 -0.180967 -0.360339 -0.368644 0.232496 0.239945 0.237315 0.248994 0.239613 0.234255 0.294781 0.309767 0.214298 0.217563 0.251581 0.250160 0.278821 0.286831 0.231655 0.236550 0.255558 0.260734 0.389360 0.379682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.225248 -0.215357 -0.066699 -0.111013 -0.098920 -0.072185 0.045003 0.045686 0.093384 -0.062349 -0.062990 0.255306 0.232522 0.481941 0.488638 -0.177448 -0.175859 -0.276271 -0.279441 -0.135723 -0.130817 0.249656 0.306313 0.048981 0.055582 -0.104781 -0.107910 0.00000 4.67937846e-01 2.84217742e-01 -5.14407088e-02 4.46182350e+02 1.41560568e+01 2.33147933e+02 -7.78454135e+00 5.32728010e+01 1.59329678e+02 -6.3847 -0.9321 -0.0002 0.0004 0.0008 6.5806 26.0624 30.6376 33.1750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5682 30.5549 33.1254 41.2645 47.1963 60.3322 61.3756 81.6467 108.6047 120.6096 132.0466 151.7954 158.9245 186.7463 201.6728 218.3133 229.3767 231.8189 236.1143 243.8179 252.3852 260.1895 297.5157 322.7444 331.3908 359.4417 376.8524 393.8516 427.3078 443.7420 449.8386 451.3450 471.0312 493.3882 513.7539 516.8765 564.1417 583.7888 595.1230 602.3151 625.4163 641.8172 647.8931 652.6816 662.3084 668.3349 692.6492 695.5909 734.2574 771.2428 781.3676 795.7256 807.2969 809.1810 855.2929 861.3593 865.4497 908.3903 911.3058 916.6373 924.0431 949.0210 952.4101 960.0240 964.2436 981.2842 983.0250 984.3273 987.3523 994.1173 1012.0886 1045.3056 1073.2933 1077.3560 1081.2420 1110.3359 1129.3243 1137.6217 1144.7943 1166.1728 1170.5157 1177.7614 1189.6073 1199.1530 1211.1277 1224.6541 1259.5576 1276.2903 1296.0015 1312.4112 1315.2794 1317.0607 1341.4164 1344.7710 1349.7813 1355.0019 1397.6100 1400.6770 1426.7432 1430.0545 1448.7484 1455.6556 1470.1496 1486.4310 1491.9407 1499.9669 1505.3730 1571.7099 1573.8866 1602.1653 1605.3013 1609.1828 1613.3650 1634.8003 1644.6291 2968.0377 2975.0044 2985.4547 3008.9044 3018.1994 3040.2852 3070.5851 3087.2887 3119.7161 3125.8345 3140.4735 3144.5539 3167.3756 3168.4947 3177.1612 3178.8831 3373.1932 3375.3137 3422.1366 3571.1411 7.1752 5.1313 5.7987 6.8144 6.7261 5.3766 7.2388 5.9278 5.2684 6.5738 5.6715 4.7963 5.7557 4.6599 5.1341 3.3522 3.3813 3.5204 2.8013 3.9786 3.9458 3.7949 1.3422 4.7641 4.7749 5.0409 4.5288 2.9075 3.2128 3.9323 3.1562 2.9690 4.8593 5.5221 7.2383 7.1721 3.4797 3.5821 3.5979 4.2346 1.4095 2.2545 3.1976 1.9085 2.0213 1.6031 2.0637 2.0760 4.1634 6.0758 4.6775 2.1348 1.4151 1.4081 1.6072 3.2129 1.5410 4.0975 1.3897 1.3727 3.3282 1.5788 1.5901 2.9686 2.6648 3.4820 5.9678 5.7841 1.3579 1.3404 2.7318 2.7823 2.0729 1.7003 2.1048 3.3799 1.8608 1.6236 1.7417 1.2698 1.0954 1.4445 1.3316 1.5540 1.3101 1.6008 1.2981 2.4868 2.3091 1.4126 1.3767 1.3850 1.5420 1.5862 1.4111 1.4627 5.9282 5.5934 2.8296 2.8691 1.0819 1.1037 1.1640 1.9139 2.1129 2.2874 2.0274 5.8587 5.7180 5.5920 6.1537 5.6072 6.4739 6.6580 6.7785 1.0867 1.0872 1.0597 1.0597 1.0635 1.0987 1.1014 1.1047 1.0917 1.0912 1.0876 1.0877 1.0925 1.0929 1.0986 1.0987 1.0763 1.0757 1.0669 1.0659 0.0028 0.0028 0.0037 0.0068 0.0088 0.0115 0.0161 0.0233 0.0366 0.0563 0.0583 0.0651 0.0857 0.0957 0.1230 0.0941 0.1048 0.1115 0.0920 0.1394 0.1481 0.1514 0.0700 0.2924 0.3090 0.3837 0.3789 0.2657 0.3456 0.4562 0.3763 0.3564 0.6352 0.7920 1.1256 1.1289 0.6525 0.7193 0.7508 0.9051 0.3248 0.5472 0.7908 0.4790 0.5224 0.4219 0.5834 0.5918 1.3225 2.1293 1.6826 0.7964 0.5434 0.5432 0.6927 1.4045 0.6800 1.9921 0.6800 0.6795 1.6744 0.8378 0.8498 1.6120 1.4598 1.9755 3.3978 3.3019 0.7799 0.7805 1.6487 1.7912 1.4069 1.1628 1.4498 2.4550 1.3983 1.2380 1.3449 1.0174 0.8842 1.1806 1.1103 1.3166 1.1322 1.4145 1.2133 2.3867 2.2851 1.4335 1.4032 1.4155 1.6348 1.6901 1.5147 1.5823 6.8225 6.4655 3.3936 3.4570 1.3379 1.3779 1.4823 2.4915 2.7710 3.0322 2.7070 8.5270 8.3453 8.4573 9.3433 8.5547 9.9284 10.4838 10.8023 5.6404 5.6695 5.5648 5.6524 5.7078 5.9834 6.1185 6.2034 6.2600 6.2820 6.3198 6.3367 6.4574 6.4643 6.5337 6.5414 7.2153 7.2208 7.3615 8.0090 9.7277 5.4276 0.1222 2.1445 5.9766 0.0425 0.8751 0.1881 13.0031 3.4590 9.1520 6.3392 5.0676 1.1130 8.1264 5.7695 4.0872 53.9915 5.3883 4.6501 6.9241 3.0516 339.0415 0.6092 4.8010 11.1322 35.7629 5.5506 2.9315 6.2351 7.9612 13.0412 2.9420 9.7751 4.1738 4.3195 13.9732 23.5732 7.2274 8.2490 138.9064 1.5573 19.9318 30.4948 41.7248 71.8656 38.1555 44.1614 15.4141 0.7030 6.7818 20.7413 59.7888 6.5823 48.3940 4.4897 10.4339 14.3357 0.3149 1.1647 14.6520 58.2851 35.0377 13.4136 25.9372 21.2523 0.5367 1.8129 3.6399 3.1064 2.8042 10.8067 22.2901 25.3440 0.7497 3.3747 356.6565 160.4823 134.4065 39.0557 0.3283 70.7553 11.5583 4.6429 96.5609 253.0755 6.0225 25.5328 28.6784 7.9547 25.4595 12.4921 8.1196 14.3608 6.4149 29.6072 5.1584 15.0019 39.6816 46.3499 7.7346 32.3517 93.4847 19.3909 121.8578 15.8419 289.7231 20.6503 37.9653 29.1315 25.4873 25.7541 16.5012 221.6777 219.4846 44.2886 42.0875 14.6148 16.1045 25.6736 23.9851 19.6521 21.8697 10.2566 7.8392 11.6590 9.8389 1.9410 0.7447 11.1972 7.6355 0.8265 6.9584 228.2928 42.1445 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.25 -0.19 -0.10 0.10 -0.05 0.10 -0.04 0.11 -0.09 -0.14 0.01 0.09 0.04 0.00 -0.11 -0.01 0.03 0.09 0.05 -0.03 -0.10 -0.01 0.00 0.01 0.00 0.09 0.09 0.05 0.00 -0.13 0.04 0.07 0.09 0.12 -0.07 -0.11 0.05 0.01 0.09 -0.01 0.02 -0.09 -0.08 0.01 0.09 -0.01 0.03 -0.10 -0.07 0.03 0.10 -0.04 0.07 -0.10 -0.12 0.03 0.08 0.03 -0.04 -0.06 -0.03 -0.04 0.10 -0.03 0.06 -0.08 -0.11 0.00 0.08 0.03 -0.05 -0.05 -0.03 -0.07 0.09 0.01 0.00 -0.06 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