Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 88 89 420 (5D, 7F) def2SVP 111 111 C1[X(C14H14BN6O4)] C1[X(C14H14BN6O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 326.9986 0 2 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-1.5028,-2.1632,-.2976;-3.6973,-2.1305,.2605;-3.6262,-1.9983,-1.0766;-4.5829,-2.2346,.885;-4.4378,-1.9653,-1.8009;-2.4223,-1.8679,.8061;-2.1707,-2.3309,1.6713;-2.2991,-1.6668,-1.4215;-1.9521,-1.9549,-2.3283;1.9031,-1.3843,1.1274;1.8953,-.8142,-1.2472;2.6214,-.8718,-.0091;2.4587,-1.4529,2.0803;2.4413,-.4401,-2.1319;-.0017,-1.6361,-.1799;-1.5642,.5229,-1.1459;-1.6944,1.5843,-.8592;-2.2013,2.0839,-1.6948;.6643,-1.7694,1.0918;.6521,-1.1708,-1.3777;-.372,2.2648,-.6226;-2.6017,1.6019,.3453;.3513,1.6391,.3005;-3.8085,1.1201,.0214;-.0039,3.2593,-1.1966;-2.3311,2.0049,1.4448;-4.6997,.9342,1.099;-5.595,.4604,.6794;-4.2469,.2775,1.8561;-4.9597,1.8939,1.5722;1.5957,2.2223,.6366;2.0028,1.6236,1.4583;2.2856,2.1925,-.2198;1.4613,3.2682,.9498;3.9739,-.4358,.0918;4.6833,-.4631,1.3236;4.6858,.0766,-1.0271;5.26,-.4808,2.334;5.2666,.4992,-1.9424; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=12_a_2COOMe.log chk=12_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 15 15 16 17 17 17 21 21 22 22 23 24 27 27 27 31 31 31 35 35 36 37 6 8 15 3 4 6 5 8 7 9 16 12 13 19 12 14 20 35 19 20 17 18 21 22 23 25 24 26 31 27 28 29 30 32 33 34 36 37 38 39 1.4666 1.4642 1.5953 1.3455 1.0886 1.4115 1.0883 1.4106 1.0131 1.0128 2.3261 1.4388 1.1052 1.2979 1.4365 1.1049 1.2999 1.4246 1.4417 1.4417 1.1071 1.0977 1.5059 1.5081 1.3292 1.2058 1.3392 1.2018 1.4148 1.4107 1.0964 1.0998 1.1012 1.0952 1.1001 1.1 1.4217 1.4218 1.1636 1.1635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 13 12 12 14 10 10 11 1 1 19 8 16 16 16 18 18 21 10 11 17 17 23 17 17 24 21 22 24 24 24 28 28 29 23 23 23 32 32 33 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 16 17 17 17 17 17 17 19 20 21 21 21 22 22 22 23 24 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 3 9 16 9 16 16 13 19 19 14 20 20 11 35 35 19 20 20 17 18 21 22 21 22 22 15 15 23 25 25 24 26 26 31 27 28 29 30 29 30 30 32 33 34 33 34 34 36 37 37 99.6952 117.8999 117.1513 128.4965 108.5469 122.0668 128.6785 108.4083 122.1212 103.7692 113.2666 118.0007 104.142 113.8565 93.2321 118.3224 119.3034 105.4039 116.886 124.0963 119.0165 117.0005 123.9809 119.0185 116.2789 121.8063 121.9127 117.9762 118.1698 123.5879 153.6434 107.0676 111.7622 106.7815 108.6279 108.9565 113.4266 115.9538 116.0321 111.9714 124.4713 123.5573 110.1704 126.8065 123.0076 116.7124 115.5949 106.2925 110.1462 111.2533 109.9792 110.3846 108.7702 106.2532 110.8249 110.6155 109.6392 110.5798 108.9107 121.9478 122.0038 116.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 35 35 35 35 36 37 36 37 38 39 38 39 13 14 13 14 -1 -1 -2 -2 179.8877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9596 180.303 179.8181 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 8 8 15 15 6 6 6 15 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 13 13 19 19 12 13 14 14 20 20 12 14 10 10 11 11 1 20 1 19 8 8 8 16 16 18 18 22 22 16 16 18 18 21 21 17 25 17 26 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 21 21 22 22 23 23 23 24 24 24 6 6 6 6 8 8 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 8 8 16 16 16 12 12 12 12 19 19 12 12 12 12 20 20 35 35 35 35 19 19 20 20 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 31 31 31 27 27 27 2 7 2 7 3 9 16 3 9 16 19 20 19 20 5 8 5 8 1 7 1 7 1 9 16 1 9 16 17 17 17 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 10 10 11 11 18 21 22 23 25 23 25 23 25 24 26 24 26 24 26 31 31 27 27 32 33 34 28 29 30 36.9585 166.1215 164.8596 -65.9774 -36.5711 -166.8412 84.7453 -164.9688 64.761 -43.6524 42.5344 -143.1764 161.5925 -24.1183 0.2392 170.0616 -168.9802 0.8421 -24.6467 -150.8688 165.301 39.0789 23.378 150.9387 -78.6324 -165.9959 -38.4353 91.9937 -108.3668 -0.1678 135.8005 178.7523 -1.7522 -0.8564 178.6391 -1.1228 179.2763 -178.8979 1.6072 1.2051 -178.2898 0.4955 -179.3996 -0.9749 -179.724 178.4922 -0.2569 176.9721 3.0167 -176.6531 -2.7086 -80.4197 160.7418 36.1649 -56.5962 123.4199 -174.5044 5.5116 64.1862 -115.7977 -63.4893 117.92 51.8334 -126.7574 172.9582 -5.6325 -177.8087 2.1754 172.6906 -8.6549 175.4687 -65.4895 55.4114 -175.2562 -56.152 64.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 445 A 420 A 723 445 2136.9157079925 39 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 56 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00163 0.00348 0.00380 0.00675 0.00820 0.00930 0.01008 0.01275 0.01407 0.01659 0.01742 0.01783 0.01974 0.02090 0.02217 0.02290 0.02349 0.02538 0.02579 0.02725 0.02870 0.03061 0.03615 0.04164 0.04330 0.04647 0.04826 0.04849 0.04910 0.04970 0.05474 0.05862 0.06512 0.07067 0.08068 0.08888 0.10245 0.10384 0.10580 0.10728 0.12422 0.15024 0.15769 0.15941 0.15992 0.15994 0.16009 0.16023 0.16042 0.16072 0.16124 0.16263 0.16563 0.19898 0.21938 0.23195 0.23299 0.23449 0.23818 0.24163 0.24771 0.24992 0.25033 0.25055 0.25428 0.25600 0.25802 0.26590 0.28651 0.30075 0.30747 0.31657 0.33099 0.33149 0.33305 0.33570 0.33694 0.33722 0.33767 0.34047 0.34103 0.34328 0.34993 0.35041 0.37082 0.38394 0.38911 0.39232 0.39821 0.40643 0.42196 0.42216 0.42280 0.43002 0.43896 0.44250 0.44722 0.45473 0.46812 0.55242 0.55929 0.58469 0.63591 0.63863 0.67811 0.70825 1.01908 1.03858 1.25511 1.25626 -2.57318375e-08 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 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 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 2.53165 2.52555 2.99849 2.57867 2.05076 2.59341 2.05096 2.59869 1.92704 1.94358 7.01730 2.70435 2.08100 2.47374 2.70163 2.08060 2.47814 2.70154 2.68590 2.67591 2.08191 2.06972 2.86037 2.84478 2.53819 2.25992 2.56271 2.26208 2.68369 2.68712 2.07237 2.07829 2.07522 2.07170 2.07850 2.07622 2.68607 2.68587 2.19544 2.19523 1.85047 2.12348 2.30904 2.28441 1.84928 2.14950 2.27923 1.86273 2.14121 1.93579 2.08138 2.26597 1.92650 2.15566 1.62015 2.20077 2.72749 0.54539 2.05634 2.15043 2.07642 2.05645 2.15561 2.07109 2.04592 2.11868 2.11858 1.97138 2.10607 2.20555 1.73270 1.92445 1.81967 1.92940 1.88702 1.90325 1.99819 2.00658 2.00217 1.94794 2.17529 2.15972 1.95726 2.19610 2.12978 2.02081 2.02180 1.85376 1.93424 1.93118 1.93141 1.91796 1.89541 1.85510 1.92165 1.93512 1.92706 1.92438 1.90051 2.11956 2.12265 2.04095 3.12308 3.12715 3.14169 3.14666 -0.00260 -3.13542 3.12035 -0.01247 0.00370 3.12252 -3.05015 -3.11645 0.00237 0.11289 -0.01730 -3.13979 3.10007 -0.02241 0.00701 -3.14013 -3.13434 0.00171 0.00053 3.13216 -3.14084 -0.00922 -0.00343 -3.12152 2.91888 3.13316 0.01507 -0.22771 -2.31127 1.03592 0.65210 3.14044 0.00035 -0.00303 3.14006 0.00738 -3.13611 3.12225 -0.02084 -0.01028 3.12982 0.01639 -3.11606 -0.01292 3.12106 3.13023 -0.01897 -3.12128 -0.00010 3.10805 -0.01169 3.13443 1.11264 -1.04290 -1.52540 1.59326 2.70997 -0.45455 0.58485 -2.57967 0.57092 -2.55995 2.68937 -0.44150 -1.47760 1.67471 3.01583 -0.10308 -3.11653 0.01481 -3.13362 -1.04627 1.05804 3.03466 -1.14982 0.95382 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00004 0.00012 0.00006 -0.00000 0.00009 -0.00008 -0.00014 -0.00005 -0.00007 -0.00010 0.00010 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 -0.00005 -0.00004 0.00003 -0.00005 0.00006 -0.00009 0.00005 -0.00010 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00007 0.00000 0.00015 0.00010 0.00017 0.00011 0.00018 0.00012 0.00004 0.00009 0.00002 0.00007 0.00003 0.00008 -0.00006 -0.00000 -0.00001 -0.00006 -0.00049 -0.00053 -0.00054 0.00036 0.00037 0.00038 2.53165 2.52554 2.99848 2.57868 2.05076 2.59342 2.05096 2.59866 1.92704 1.94359 7.01694 2.70435 2.08100 2.47374 2.70162 2.08060 2.47815 2.70154 2.68588 2.67591 2.08195 2.06973 2.86035 2.84478 2.53820 2.25992 2.56270 2.26208 2.68370 2.68713 2.07236 2.07828 2.07522 2.07170 2.07851 2.07622 2.68607 2.68587 2.19544 2.19523 1.85047 2.12345 2.30907 2.28440 1.84929 2.14950 2.27923 1.86272 2.14122 1.93577 2.08142 2.26595 1.92652 2.15564 1.62003 2.20077 2.72759 0.54547 2.05634 2.15043 2.07642 2.05647 2.15560 2.07108 2.04592 2.11868 2.11858 1.97141 2.10604 2.20555 1.73278 1.92445 1.81965 1.92940 1.88701 1.90322 1.99825 2.00658 2.00217 1.94794 2.17529 2.15971 1.95728 2.19610 2.12975 2.02083 2.02177 1.85375 1.93425 1.93116 1.93142 1.91795 1.89543 1.85510 1.92163 1.93512 1.92704 1.92442 1.90051 2.11957 2.12265 2.04095 3.12308 3.12711 3.14172 3.14666 -0.00260 -3.13549 3.12042 -0.01247 0.00366 3.12254 -3.05022 -3.11655 0.00233 0.11276 -0.01733 -3.13978 3.10012 -0.02233 0.00711 -3.14018 -3.13424 0.00166 0.00056 3.13227 -3.14081 -0.00910 -0.00337 -3.12153 2.91897 3.13308 0.01492 -0.22776 -2.31134 1.03582 0.65220 3.14043 0.00034 -0.00302 3.14007 0.00740 -3.13607 3.12229 -0.02080 -0.01032 3.12978 0.01642 -3.11611 -0.01286 3.12097 3.13029 -0.01907 -3.12128 -0.00014 3.10802 -0.01168 3.13447 1.11270 -1.04290 -1.52525 1.59336 2.71013 -0.45444 0.58503 -2.57955 0.57097 -2.55986 2.68939 -0.44143 -1.47757 1.67479 3.01577 -0.10308 -3.11654 0.01476 -3.13411 -1.04680 1.05750 3.03502 -1.14945 0.95420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001053 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153184e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 15 15 16 17 17 17 21 21 22 22 23 24 27 27 27 31 31 31 35 35 36 37 6 8 15 3 4 6 5 8 7 9 16 12 13 19 12 14 20 35 19 20 17 18 21 22 23 25 24 26 31 27 28 29 30 32 33 34 36 37 38 39 1.3397 1.3365 1.5867 1.3646 1.0852 1.3724 1.0853 1.3752 1.0197 1.0285 3.7134 1.4311 1.1012 1.309 1.4296 1.101 1.3114 1.4296 1.4213 1.416 1.1017 1.0953 1.5136 1.5054 1.3432 1.1959 1.3561 1.197 1.4201 1.422 1.0966 1.0998 1.0982 1.0963 1.0999 1.0987 1.4214 1.4213 1.1618 1.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 13 12 12 14 10 10 11 1 1 19 8 16 16 16 18 18 21 10 11 17 17 23 17 17 24 21 22 24 24 24 28 28 29 23 23 23 32 32 33 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 16 17 17 17 17 17 17 19 20 21 21 21 22 22 22 23 24 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 3 9 16 9 16 16 13 19 19 14 20 20 11 35 35 19 20 20 17 18 21 22 21 22 22 15 15 23 25 25 24 26 26 31 27 28 29 30 29 30 30 32 33 34 33 34 34 36 37 37 106.0242 121.6664 132.2984 130.8869 105.9558 123.1573 130.5905 106.7266 122.6822 110.9125 119.2546 129.8306 110.3806 123.5101 92.8276 126.0949 156.2736 31.2483 117.8195 123.2103 118.9701 117.8261 123.5071 118.6648 117.2227 121.3916 121.3857 112.9519 120.6689 126.3689 99.2766 110.2626 104.2596 110.5464 108.1186 109.0482 114.4878 114.9685 114.7159 111.6085 124.6349 123.7428 112.1426 125.8271 122.0274 115.7839 115.8408 106.2125 110.8239 110.6482 110.6614 109.8908 108.5992 106.2892 110.1024 110.8739 110.4124 110.259 108.891 121.4416 121.6191 116.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 35 35 35 36 37 36 38 39 38 13 14 13 -1 -1 -2 178.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1725 180.0058 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 8 8 15 15 6 6 6 15 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 13 13 19 19 12 13 14 14 20 20 12 14 10 10 11 11 1 20 1 19 8 8 8 16 16 18 18 22 22 16 16 18 18 21 21 17 25 17 26 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 21 21 22 22 23 23 23 24 24 6 6 6 6 8 8 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 8 8 16 16 16 12 12 12 12 19 19 12 12 12 12 20 20 35 35 35 35 19 19 20 20 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 31 31 31 27 27 2 7 2 7 3 9 16 3 9 16 19 20 19 20 5 8 5 8 1 7 1 7 1 9 16 1 9 16 17 17 17 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 10 10 11 11 18 21 22 23 25 23 25 23 25 24 26 24 26 24 26 31 31 27 27 32 33 34 28 29 -0.1491 -179.6464 178.7831 -0.7142 0.212 178.9071 -174.7605 -178.5592 0.1359 6.4682 -0.9912 -179.8966 177.6212 -1.2842 0.4019 -179.9159 -179.5842 0.098 0.0304 179.4593 -179.957 -0.5281 -0.1965 -178.85 167.2396 179.5168 0.8633 -13.0471 -132.4262 59.3541 37.3625 179.9339 0.0199 -0.1739 179.9121 0.4228 -179.6861 178.8919 -1.194 -0.5888 179.3253 0.9393 -178.5373 -0.7403 178.8236 179.3493 -1.0869 -178.8364 -0.0057 178.0783 -0.6699 179.5895 63.7495 -59.7538 -87.3991 91.2873 155.2697 -26.0439 33.5095 -147.8041 32.7115 -146.6743 154.0896 -25.2962 -84.6602 95.954 172.7943 -5.906 -178.5638 0.8488 -179.543 -59.9469 60.6211 173.8732 -65.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0335876118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 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2.582894 3.472874 1.161666 4.423198 0.000000 C14H14BN6O4(2) 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 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-.7704,-2.1048,-.1552;-2.1105,-3.8747,.0943;-2.8936,-2.77,-.074;-2.3746,-4.9163,.2456;-3.9739,-2.6661,-.0913;-.8135,-3.4297,.0386;.0596,-3.9487,.1289;-2.0423,-1.7009,-.227;-2.3199,-.7191,-.3572;2.8925,-1.5481,-.0836;1.8234,.6186,-.439;3.0264,-.136,-.2741;3.813,-2.1391,.0434;1.9138,1.7083,-.5676;.6056,-1.3183,-.2313;-1.0803,1.7851,-1.0708;-1.728,2.3247,-.3615;-1.5773,3.4053,-.4568;1.7362,-2.1608,-.0518;.6264,.0829,-.4347;-1.2259,1.8978,1.0011;-3.1762,2.0058,-.6209;-1.8238,.7694,1.4174;-3.3477,.7384,-1.0719;-.3838,2.4728,1.626;-4.0967,2.7563,-.4709;-4.6859,.3635,-1.3731;-4.6302,-.635,-1.8231;-5.3012,.3446,-.4617;-5.1351,1.0694,-2.0843;-1.307,.2009,2.6117;-1.8949,-.705,2.8005;-.2445,-.0517,2.4813;-1.4057,.9006,3.453;4.3097,.4935,-.3004;5.5058,-.2537,-.123;4.4495,1.8917,-.5138;6.4717,-.8823,.024;4.5473,3.035,-.6948; 0.3202119 0.1405176 0.1092228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 439 439 439 439 439 MxSgAt= 39 MxSgA2= 39. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 0.8125 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 C C C H H N H N H C C C H H B H C H N N C C O O O O C H H H C H H H C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 14 14 -0.03426 0.00164 0.00036 -0.00032 -0.00029 0.05611 0.00032 0.04040 0.00033 0.02926 0.03010 -0.04255 -0.00227 -0.00233 0.03683 0.00004 -0.00004 0.00004 -0.02941 -0.02942 0.00016 0.00002 0.00143 -0.00018 0.00004 0.00000 -0.00008 0.00002 -0.00000 0.00000 -0.00029 -0.00001 -0.00000 -0.00004 0.08961 -0.05624 -0.05616 0.04485 0.04466 -38.50970 1.84523 0.40238 -1.44767 -1.29444 18.13040 1.44368 13.05310 1.46101 32.89664 33.83983 -47.83841 -10.12433 -10.43597 52.82498 0.17094 -0.04158 0.19817 -9.50325 -9.50458 0.18187 0.02426 -0.86479 0.10897 -0.02581 -0.00129 -0.09297 0.08147 -0.01649 0.01255 -0.32045 -0.06019 -0.00512 -0.18688 100.73542 -63.22437 -63.13298 14.49193 14.42836 -13.74122 0.65843 0.14358 -0.51656 -0.46189 6.46938 0.51514 4.65767 0.52132 11.73834 12.07489 -17.06994 -3.61261 -3.72381 18.84927 0.06100 -0.01484 0.07071 -3.39099 -3.39147 0.06490 0.00866 -0.30858 0.03888 -0.00921 -0.00046 -0.03318 0.02907 -0.00588 0.00448 -0.11434 -0.02148 -0.00183 -0.06668 35.94490 -22.56003 -22.52742 5.17108 5.14840 -12.84545 0.61550 0.13422 -0.48289 -0.43178 6.04765 0.48156 4.35405 0.48734 10.97314 11.28775 -15.95718 -3.37711 -3.48107 17.62052 0.05702 -0.01387 0.06610 -3.16994 -3.17039 0.06067 0.00809 -0.28846 0.03635 -0.00861 -0.00043 -0.03101 0.02717 -0.00550 0.00418 -0.10689 -0.02008 -0.00171 -0.06234 33.60172 -21.08938 -21.05889 4.83399 4.81278 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 -0.002954 -0.010999 -0.010042 0.001643 0.001029 -0.080359 -0.005058 -0.078874 -0.004185 -0.068317 -0.071938 0.034114 -0.004731 -0.004971 -0.009187 -0.000248 -0.000102 -0.000042 0.045097 0.042074 0.000291 0.000068 0.001204 0.000458 0.000001 0.000044 0.000532 0.000669 0.000522 0.000256 0.000011 0.000271 -0.000086 -0.000211 -0.187972 0.009569 0.009672 -0.110807 -0.111041 0.003697 0.021878 0.019919 -0.001156 -0.001187 0.158897 -0.001282 0.157395 -0.003545 0.132564 0.139526 -0.065015 -0.003434 -0.001858 0.064997 0.002105 0.001468 0.000645 -0.093969 -0.094899 0.000935 0.000971 0.002079 0.000496 0.000563 0.000649 -0.000046 -0.000157 -0.000188 0.000055 0.001476 0.001118 0.002547 0.001117 0.423488 -0.071919 -0.058952 0.286465 0.273017 -0.000742 -0.010879 -0.009877 -0.000487 0.000158 -0.078538 0.006340 -0.078521 0.007730 -0.064247 -0.067588 0.030901 0.008165 0.006829 -0.055810 -0.001857 -0.001366 -0.000603 0.048872 0.052824 -0.001225 -0.001040 -0.003282 -0.000954 -0.000564 -0.000692 -0.000486 -0.000512 -0.000335 -0.000311 -0.001487 -0.001390 -0.002461 -0.000906 -0.235516 0.062349 0.049280 -0.175658 -0.161976 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 -0.006905 0.012158 0.009854 0.001281 0.000735 0.020749 -0.000713 0.005483 -0.000500 -0.062104 -0.061499 0.035745 -0.001772 0.001274 -0.073549 -0.000316 -0.000616 -0.000496 0.074184 0.076493 -0.000625 -0.000875 -0.000598 -0.001110 -0.000665 -0.000731 -0.000690 -0.000604 -0.000841 -0.000459 -0.001200 -0.001638 -0.002135 -0.000813 -0.252356 0.022660 0.040129 -0.154638 -0.164623 -0.000940 0.001060 0.001612 -0.002217 0.002388 0.000910 0.003169 0.001832 -0.004530 -0.014875 -0.015650 0.008492 0.006125 -0.006509 -0.018370 0.001603 0.000436 0.000336 0.021549 0.020813 0.000167 -0.000135 -0.001571 -0.000037 0.000169 -0.000250 -0.000270 -0.000239 -0.000783 -0.000225 -0.000378 -0.001204 0.000356 -0.000196 -0.059213 0.044490 -0.029710 -0.060912 -0.013278 0.001568 0.007177 0.002013 -0.000033 0.000056 0.030245 -0.005791 0.012269 0.002993 0.053369 0.053477 -0.023534 -0.001002 -0.004112 0.032927 -0.001521 -0.000650 -0.000558 -0.052801 -0.041776 -0.000455 0.000315 0.000143 0.000049 -0.000222 0.000595 0.000435 0.000173 0.000695 0.000222 0.000652 0.001957 -0.000300 0.000528 0.163800 -0.017210 -0.042958 0.097360 0.123149 0.8463 0.5326 -0.006 0.1094 -0.1628 0.9806 -0.5213 0.8306 0.196 -0.0073 -0.0011 0.0084 -0.979 -0.149 1.127 -0.349 -0.053 0.402 -0.326 -0.05 0.376 1 C 13 0.8703 -0.3499 0.3465 -0.3886 -0.0558 0.9197 0.3025 0.9351 0.1845 -0.0155 -0.0118 0.0272 -2.075 -1.578 3.654 -0.741 -0.563 1.304 -0.692 -0.526 1.219 2 C 13 0.9234 -0.2568 -0.2854 0.2539 -0.1491 0.9557 0.2879 0.9549 0.0725 -0.0133 -0.0098 0.023 -1.782 -1.31 3.092 -0.636 -0.467 1.103 -0.594 -0.437 1.031 3 C 13 0.5335 -0.5633 0.6309 0.1226 0.7896 0.6013 0.8369 0.2434 -0.4903 -0.0023 -0.001 0.0033 -1.244 -0.524 1.768 -0.444 -0.187 0.631 -0.415 -0.175 0.59 4 H 1 -0.6071 0.4691 0.6414 0.2036 0.872 -0.4451 0.7681 0.1396 0.6249 -0.0021 -0.001 0.0031 -1.1 -0.557 1.657 -0.393 -0.199 0.591 -0.367 -0.186 0.553 5 H 1 0.6811 -0.1475 0.7172 0.7274 0.0236 -0.6859 0.0843 0.9888 0.1234 -0.0839 -0.0805 0.1644 -3.236 -3.106 6.342 -1.155 -1.108 2.263 -1.079 -1.036 2.115 6 N 14 0.8778 -0.3085 -0.3664 0.434 0.836 0.3359 0.2026 -0.4538 0.8677 -0.0061 -0.004 0.0101 -3.27 -2.123 5.393 -1.167 -0.758 1.924 -1.091 -0.708 1.799 7 H 1 -0.6894 -0.0214 0.7241 0.724 -0.0528 0.6877 0.0235 0.9984 0.0519 -0.0806 -0.0775 0.1582 -3.11 -2.99 6.1 -1.11 -1.067 2.177 -1.037 -0.997 2.035 8 N 14 0.8934 -0.2715 0.3579 0.3295 0.9376 -0.1113 -0.3054 0.2174 0.9271 -0.0058 -0.0041 0.0099 -3.12 -2.175 5.295 -1.113 -0.776 1.889 -1.041 -0.725 1.766 9 H 1 0.9593 0.2805 -0.0321 0.0963 -0.2181 0.9712 -0.2654 0.9348 0.2362 -0.086 -0.0777 0.1637 -11.537 -10.427 21.964 -4.117 -3.721 7.837 -3.848 -3.478 7.326 10 C 13 0.9639 0.2271 0.1393 -0.0789 -0.2562 0.9634 -0.2545 0.9396 0.229 -0.0887 -0.0805 0.1692 -11.901 -10.806 22.707 -4.247 -3.856 8.102 -3.97 -3.604 7.574 11 C 13 -0.3014 0.9287 0.2161 -0.0182 -0.2322 0.9725 0.9533 0.2892 0.0869 -0.0821 0.0364 0.0457 -11.016 4.879 6.137 -3.931 1.741 2.19 -3.675 1.628 2.047 12 C 13 0.8945 0.3029 -0.3287 -0.2419 0.9465 0.2137 0.3758 -0.1116 0.9199 -0.0076 -0.0032 0.0108 -4.045 -1.711 5.756 -1.443 -0.611 2.054 -1.349 -0.571 1.92 13 H 1 0.8996 0.0995 0.4252 -0.2199 0.9445 0.2441 -0.3773 -0.3131 0.8716 -0.0079 -0.0032 0.0111 -4.218 -1.716 5.935 -1.505 -0.612 2.118 -1.407 -0.573 1.98 14 H 1 -0.0273 -0.2614 0.9648 0.8593 0.487 0.1563 -0.5107 0.8334 0.2113 -0.0642 -0.0542 0.1184 -10.994 -9.282 20.276 -3.923 -3.312 7.235 -3.667 -3.096 6.763 15 B 11 -0.4581 0.2234 0.8604 0.8419 0.4195 0.3394 -0.2851 0.8798 -0.3803 -0.0031 2.0E-4 0.0029 -1.657 0.128 1.528 -0.591 0.046 0.545 -0.553 0.043 0.51 16 H 1 -0.2179 0.1615 0.9625 0.9157 0.375 0.1444 -0.3376 0.9128 -0.2296 -0.0016 -3.0E-4 0.0019 -0.211 -0.038 0.25 -0.075 -0.014 0.089 -0.07 -0.013 0.083 17 C 13 -0.2191 0.277 0.9355 0.8692 0.4911 0.0582 -0.4433 0.8259 -0.3484 -8.0E-4 -3.0E-4 0.0011 -0.452 -0.16 0.612 -0.161 -0.057 0.218 -0.151 -0.053 0.204 18 H 1 -0.3797 0.8802 0.2848 0.2051 -0.2201 0.9537 0.9021 0.4205 -0.097 -0.1431 0.0657 0.0774 -5.517 2.534 2.984 -1.969 0.904 1.065 -1.84 0.845 0.995 19 N 14 -0.3986 0.8866 0.2347 -0.0428 -0.2736 0.9609 0.9161 0.3729 0.147 -0.1403 0.0638 0.0766 -5.413 2.46 2.952 -1.931 0.878 1.053 -1.805 0.821 0.985 20 N 14 -0.0276 0.1905 0.9813 0.8641 0.498 -0.0724 -0.5025 0.846 -0.1783 -0.0013 -1.0E-4 0.0014 -0.177 -0.011 0.188 -0.063 -0.004 0.067 -0.059 -0.004 0.063 21 C 13 8.0E-4 -0.151 0.9885 0.8583 0.5073 0.0768 -0.5131 0.8484 0.13 -0.0011 -5.0E-4 0.0015 -0.146 -0.062 0.208 -0.052 -0.022 0.074 -0.049 -0.021 0.069 22 C 13 0.3015 0.0075 0.9534 0.7661 0.5933 -0.247 -0.5676 0.8049 0.1732 -0.0038 0.0012 0.0025 0.273 -0.09 -0.183 0.098 -0.032 -0.065 0.091 -0.03 -0.061 23 O 17 -0.0013 -0.035 0.9994 0.7133 0.7004 0.0255 -0.7009 0.7129 0.0241 -0.001 -6.0E-4 0.0016 0.069 0.046 -0.115 0.025 0.016 -0.041 0.023 0.015 -0.038 24 O 17 -0.1769 0.085 0.9806 0.8187 0.5657 0.0987 -0.5463 0.8203 -0.1696 -6.0E-4 -4.0E-4 0.0011 0.044 0.032 -0.076 0.016 0.011 -0.027 0.015 0.011 -0.025 25 O 17 -0.0411 -0.3713 0.9276 0.8575 0.4634 0.2235 -0.5129 0.8046 0.2993 -9.0E-4 -4.0E-4 0.0013 0.067 0.03 -0.097 0.024 0.011 -0.034 0.022 0.01 -0.032 26 O 17 -0.1668 -0.6166 0.7694 0.6057 0.5517 0.5734 0.7781 -0.5616 -0.2814 -8.0E-4 -4.0E-4 0.0011 -0.104 -0.047 0.151 -0.037 -0.017 0.054 -0.035 -0.016 0.05 27 C 13 -0.0135 -0.3926 0.9196 0.4983 0.7947 0.3466 0.8669 -0.4629 -0.1849 -6.0E-4 -5.0E-4 0.001 -0.311 -0.245 0.556 -0.111 -0.088 0.199 -0.104 -0.082 0.186 28 H 1 0.0355 -0.6465 0.7621 0.6931 0.5653 0.4473 0.72 -0.5123 -0.4682 -0.001 -7.0E-4 0.0016 -0.513 -0.357 0.87 -0.183 -0.127 0.31 -0.171 -0.119 0.29 29 H 1 0.0322 -0.4009 0.9155 0.6726 0.6863 0.2769 0.7393 -0.6069 -0.2918 -4.0E-4 -3.0E-4 7.0E-4 -0.222 -0.163 0.385 -0.079 -0.058 0.137 -0.074 -0.054 0.128 30 H 1 0.1051 -0.1649 0.9807 0.8707 0.4918 -0.0106 -0.4805 0.855 0.1953 -0.0016 -7.0E-4 0.0023 -0.22 -0.089 0.309 -0.078 -0.032 0.11 -0.073 -0.03 0.103 31 C 13 0.1402 -0.4213 0.896 0.8332 0.5391 0.1231 -0.5349 0.7293 0.4266 -0.0025 -0.001 0.0035 -1.333 -0.516 1.849 -0.476 -0.184 0.66 -0.445 -0.172 0.617 32 H 1 -0.1484 -0.004 0.9889 0.86 0.4931 0.1311 -0.4882 0.8699 -0.0698 -0.0025 -0.0013 0.0038 -1.341 -0.671 2.011 -0.478 -0.239 0.718 -0.447 -0.224 0.671 33 H 1 -0.0055 -0.2401 0.9707 0.9102 0.4009 0.1044 -0.4142 0.8841 0.2164 -0.001 -6.0E-4 0.0016 -0.553 -0.316 0.868 -0.197 -0.113 0.31 -0.184 -0.105 0.29 34 H 1 0.9438 0.3239 0.0656 0.0096 -0.2253 0.9742 -0.3303 0.9189 0.2158 -0.2787 -0.274 0.5527 -37.398 -36.766 74.164 -13.344 -13.119 26.463 -12.474 -12.264 24.738 35 C 13 -0.3231 0.9234 0.2072 0.8103 0.3831 -0.4435 0.4889 -0.0246 0.872 -0.0837 -0.0041 0.0878 -11.233 -0.546 11.779 -4.008 -0.195 4.203 -3.747 -0.182 3.929 36 C 13 -0.3238 0.919 0.2247 0.8092 0.146 0.5691 -0.4902 -0.3661 0.791 -0.0836 -0.004 0.0876 -11.218 -0.535 11.752 -4.003 -0.191 4.193 -3.742 -0.178 3.92 37 C 13 0.4977 -0.015 0.8672 0.8032 0.3854 -0.4543 -0.3274 0.9226 0.2038 -0.2123 -0.1506 0.3629 -8.188 -5.807 13.994 -2.922 -2.072 4.994 -2.731 -1.937 4.668 38 N 14 -5.61623930e+00 -2.44474707e+00 -3.31180967e-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 6 6 6 1 1 7 1 7 1 6 6 6 1 1 5 1 6 1 7 7 6 6 8 8 8 8 6 1 1 1 6 1 1 1 6 6 6 7 7 -0.043406257 0.136731442 0.008767462 -0.001168875 0.021856486 0.015941810 0.001948276 0.024349077 -0.011210444 0.001378445 -0.001094472 -0.000251365 0.001153631 -0.001155146 0.000052916 0.018406269 -0.082274108 -0.068315762 0.004643262 0.007212160 0.011998822 0.009181874 -0.092433925 0.053325580 0.005467438 0.009223160 -0.009232118 0.005441131 0.002759531 0.004800921 0.004229317 0.004691393 -0.003155139 0.001935990 0.000150717 0.000614080 -0.001370232 -0.000088676 -0.000980834 -0.001482539 -0.000445142 0.000799984 0.029383613 -0.019730948 0.000406483 0.003323389 0.005747505 0.000335517 -0.002510735 -0.003468685 -0.001863507 -0.000014452 0.000264594 0.000016735 -0.014112510 -0.002024079 -0.008505205 -0.014110940 -0.007722703 0.005310754 0.006516896 0.007272816 -0.002686203 0.001875297 0.008113223 0.005175127 -0.002278059 -0.003713169 -0.000276603 0.000880625 -0.005233086 -0.002717438 -0.003916035 -0.006080125 0.002397855 -0.000356844 -0.003701904 -0.004182439 -0.003349947 0.001429263 0.001407442 -0.000567644 0.000826872 0.000221693 -0.000567202 0.000950142 0.001686659 0.000191305 -0.001433907 -0.000144687 0.002217432 0.001928157 0.001089311 -0.000288440 0.000479007 0.000510019 -0.000278903 0.000460173 -0.000364594 0.000286846 -0.000737337 -0.000104568 -0.008184946 -0.002929825 -0.000845039 0.003114620 -0.000695723 0.007033036 0.003028244 0.002452396 -0.006428283 -0.003333923 0.000101739 -0.005041286 -0.003305418 -0.002036893 0.004413306 0.136731442 0.020344095 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7886 0.7780 0.7763 0.7811 0.7789 0.7776 0.7788 0.7783 0.7784 0.7784 0.7781 0.7782 0.7781 0.7778 0.7780 0.7775 0.7778 0.7777 0.7778 0.7780 0.7779 0.7778 0.7776 0.7775 0.7775 0.7771 0.7773 0.7773 0.7776 0.7779 0.7782 0.7782 0.7778 0.7781 0.7780 0.7780 0.7780 0.7780 0.7781 0.7781 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 0.7782 open 1 1 1 -1194.92989652844 -1194.92989827261 -0.000001744164 -1194.92989839106 -0.000000118455 -1194.92989839839 -0.000000007326 -1194.92989840128 -0.000000002892 -1194.92989840147 -0.000000000190 -1194.92989840157 -0.000000000102 -1194.92989840158 -0.000000000008 -1194.92989840 8 0.7782 1.183773091332e+03 -6.970292138320e+03 2.498006499830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572457056 LenY= 1572258586 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7782 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 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 C C C H H N H N H C C C H H B H C H N N C C O O O O C H H H C H H H C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 14 14 -0.01292 -0.00041 0.00008 -0.00008 -0.00012 0.00704 -0.00036 0.00613 -0.00032 0.02333 0.02426 -0.03487 -0.00213 -0.00220 0.01923 0.00000 0.00004 0.00000 -0.01737 -0.01764 0.00004 0.00001 -0.00000 -0.00012 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 -0.00001 0.00003 0.00003 0.09758 -0.06168 -0.06176 0.04926 0.04932 -14.52999 -0.46255 0.08737 -0.36763 -0.53169 2.27313 -1.60028 1.98070 -1.43285 26.22293 27.27028 -39.19766 -9.50176 -9.84533 27.58043 0.00962 0.04905 0.00632 -5.61147 -5.70003 0.04676 0.01063 0.00149 0.07574 0.06010 0.00033 -0.00324 -0.00017 -0.00023 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0.63406 0.64479 0.66281 0.66525 0.67271 0.68288 0.68680 0.69078 0.69817 0.70181 0.70705 0.70999 0.71801 0.72119 0.72721 0.72882 0.73289 0.73757 0.74177 0.74491 0.75002 0.75274 0.75531 0.76410 0.76572 0.77204 0.77804 0.78182 0.78355 0.79209 0.80436 0.81113 0.81175 0.82004 0.83138 0.83753 0.85162 0.85809 0.86873 0.87354 0.89208 0.90552 0.92433 0.93407 0.95393 0.95563 0.96677 0.97553 0.98383 0.99100 1.00082 1.00371 1.01878 1.02620 1.02827 1.03692 1.04577 1.05488 1.06719 1.08514 1.09218 1.10731 1.11792 1.12233 1.13288 1.13498 1.14537 1.15106 1.16997 1.18308 1.18733 1.19654 1.20427 1.21884 1.22321 1.23910 1.24815 1.25862 1.26693 1.28164 1.30415 1.31976 1.32775 1.33170 1.33909 1.34295 1.35445 1.36061 1.36678 1.39341 1.40195 1.40668 1.42084 1.44270 1.44836 1.45262 1.46444 1.48863 1.50646 1.51571 1.52121 1.53266 1.56336 1.57539 1.57556 1.58890 1.59618 1.59952 1.63600 1.64676 1.65691 1.66711 1.68199 1.68623 1.69133 1.69477 1.70238 1.72275 1.73818 1.75374 1.75827 1.76899 1.77694 1.78706 1.79763 1.80621 1.81987 1.82728 1.82852 1.83804 1.84678 1.85553 1.86020 1.87694 1.88547 1.89753 1.90351 1.92459 1.92547 1.93206 1.93806 1.94322 1.94583 1.95052 1.96223 1.97001 1.97516 1.98728 1.98828 1.99971 2.00379 2.01909 2.02593 2.04633 2.05347 2.06135 2.07879 2.08251 2.09616 2.12275 2.13457 2.15129 2.16356 2.18047 2.18386 2.19553 2.20243 2.22878 2.24535 2.25819 2.28227 2.29979 2.31048 2.34889 2.35276 2.35550 2.36067 2.37400 2.37844 2.38037 2.38078 2.39129 2.39772 2.40295 2.40926 2.42044 2.44572 2.45666 2.46461 2.48818 2.52191 2.52886 2.54476 2.58029 2.58490 2.59932 2.60731 2.63296 2.65706 2.69886 2.71204 2.71667 2.71736 2.72761 2.73950 2.74448 2.75815 2.76278 2.77703 2.78264 2.81053 2.83074 2.85134 2.86815 2.87493 2.88753 2.89056 2.90240 2.91668 2.92305 2.93772 2.95286 2.96642 2.97731 2.98251 3.00434 3.01037 3.01248 3.04066 3.05898 3.06274 3.06632 3.08668 3.11063 3.11740 3.13600 3.16647 3.18442 3.23699 3.24215 3.24749 3.26168 3.29920 3.32004 3.32992 3.35569 3.48160 3.50080 3.51880 3.54239 3.59233 3.67063 3.67366 3.67777 3.68338 3.70853 3.73184 3.76038 2-A. -5.17650064e+00 -3.58060150e+00 -3.19877624e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1574 -9.1010 -0.0813 15.9984 -178.2171 -140.1081 -138.1847 13.8169 4.4014 -3.7680 -26.0471 12.0618 13.9853 13.8169 4.4014 -3.7680 -471.8873 -160.4900 20.0986 -103.4227 -77.3898 -11.3551 -41.6158 4.5878 4.6958 12.6066 -10553.8679 -3044.2377 -772.4133 351.1967 161.7154 23.7081 -28.8106 16.3625 -0.3623 -2344.5772 -1511.0770 -736.9206 65.7960 33.5176 -49.4301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1194.9298984 0.778195 0. 0.750658 6.155E-9 7.757E-6 -12.750914,0.6073171,12.1435968,15.4847183,1.5155528,-2.9277722 C01 [X(C14H14B1N6O4)] -5.6409486 -1.9698881 1.9791737 -0.000005102 0.000017856 -0.000006103 0.000012285 -0.000010607 0.000006044 0.000004676 0.000008931 -0.000021563 0.000001495 0.000002015 0.000003026 0.000001850 0.000000491 0.000004272 0.000018348 0.000012460 -0.000008236 -0.000011429 -0.000005222 0.000002835 -0.000023495 -0.000017321 0.000020215 0.000006047 -0.000001181 -0.000003898 0.000000060 0.000002282 -0.000003007 0.000008307 0.000000667 0.000003483 -0.000004019 0.000002464 -0.000001491 0.000001177 0.000001521 -0.000000343 -0.000002402 0.000001127 -0.000002301 0.000007317 -0.000025656 0.000009898 0.000003869 -0.000005995 -0.000003261 -0.000003610 -0.000004524 0.000023702 -0.000002759 0.000002044 -0.000001215 -0.000002619 0.000009350 -0.000001378 -0.000006785 0.000006935 -0.000001173 0.000003088 0.000014585 -0.000021599 0.000002200 -0.000012692 0.000006855 -0.000004051 -0.000010587 0.000001192 0.000009467 0.000005234 -0.000009123 -0.000000108 0.000000007 0.000001242 -0.000004698 0.000004131 -0.000004409 -0.000014473 -0.000001380 0.000005986 0.000001509 -0.000001068 0.000001257 0.000001052 -0.000000070 -0.000001539 0.000000938 -0.000003758 -0.000001347 -0.000005519 0.000008582 0.000010955 0.000001425 -0.000002817 -0.000002802 0.000000510 -0.000004564 -0.000000415 0.000002537 -0.000000761 -0.000004487 0.000002576 -0.000001822 0.000002697 0.000000080 0.000003110 -0.000002228 0.000000775 0.000002199 -0.000001170 0.000001223 0.000002413 0.000000176 -0.000001741 0.000001623 -0.000000747 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-1.0915,-1.7168,.6729;-2.653,-2.8861,1.7615;-3.2429,-1.7697,1.2439;-3.0652,-3.6992,2.3502;-4.2694,-1.4222,1.3016;-1.333,-2.8213,1.3915;-.5665,-3.4637,1.5909;-2.2598,-1.0744,.5797;-2.3766,-.1762,.0926;2.555,-2.076,.1198;1.8435,-.0088,-.9683;2.9004,-.9142,-.6409;3.3614,-2.7807,.3766;2.1012,.8978,-1.5373;.3619,-1.3728,.1371;-.8704,1.5024,-1.7048;-1.2608,2.4066,-1.211;-.9401,3.3029,-1.7525;1.336,-2.334,.5212;.5938,-.1982,-.6188;-.5887,2.4104,.1453;-2.765,2.374,-1.1619;-1.287,1.6988,1.0453;-3.2452,1.1118,-1.0381;.4478,2.955,.3887;-3.4891,3.3247,-1.2321;-4.6615,.9869,-1.0159;-4.8742,-.0889,-1.0248;-5.0815,1.4581,-.1153;-5.1061,1.4629,-1.9;-.6588,1.5095,2.3049;-1.3517,.9102,2.907;.2954,.978,2.1753;-.4653,2.4738,2.7947;4.2459,-.6699,-1.0578;5.2999,-1.5621,-.7213;4.5901,.4697,-1.8343;6.1473,-2.3039,-.436;4.8544,1.4031,-2.4734; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 111 C1[X(C14H14BN6O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-1.0915,-1.7168,.6729;-2.653,-2.8861,1.7615;-3.2429,-1.7697,1.2439;-3.0652,-3.6992,2.3502;-4.2694,-1.4222,1.3016;-1.333,-2.8213,1.3915;-.5665,-3.4637,1.5909;-2.2598,-1.0744,.5797;-2.3766,-.1762,.0926;2.555,-2.076,.1198;1.8435,-.0088,-.9683;2.9004,-.9142,-.6409;3.3614,-2.7807,.3766;2.1012,.8978,-1.5373;.3619,-1.3728,.1371;-.8704,1.5024,-1.7048;-1.2608,2.4066,-1.211;-.9401,3.3029,-1.7525;1.336,-2.334,.5212;.5938,-.1982,-.6188;-.5887,2.4104,.1453;-2.765,2.374,-1.1619;-1.287,1.6988,1.0453;-3.2452,1.1118,-1.0381;.4478,2.955,.3887;-3.4891,3.3247,-1.2321;-4.6615,.9869,-1.0159;-4.8742,-.0889,-1.0248;-5.0815,1.4581,-.1153;-5.1061,1.4629,-1.9;-.6588,1.5095,2.3049;-1.3517,.9102,2.907;.2954,.978,2.1753;-.4653,2.4738,2.7947;4.2459,-.6699,-1.0578;5.2999,-1.5621,-.7213;4.5901,.4697,-1.8343;6.1473,-2.3039,-.436;4.8544,1.4031,-2.4734; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_a_2COOMe.chk" Berny optimization. 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 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 12 15 15 16 17 17 17 21 21 22 22 23 24 27 27 27 31 31 31 35 35 36 37 6 8 15 3 4 6 5 8 7 9 16 12 13 19 12 14 20 35 19 20 17 18 21 22 23 25 24 26 31 27 28 29 30 32 33 34 36 37 38 39 1.3397 1.3365 1.5867 1.3646 1.0852 1.3724 1.0853 1.3752 1.0197 1.0285 3.7134 1.4311 1.1012 1.309 1.4296 1.101 1.3114 1.4296 1.4213 1.416 1.1017 1.0953 1.5136 1.5054 1.3432 1.1959 1.3561 1.197 1.4201 1.422 1.0966 1.0998 1.0982 1.0963 1.0999 1.0987 1.4214 1.4213 1.1618 1.1617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 13 12 12 14 10 10 11 1 1 19 8 16 16 16 18 18 21 10 11 17 17 23 17 17 24 21 22 24 24 24 28 28 29 23 23 23 32 32 33 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 16 17 17 17 17 17 17 19 20 21 21 21 22 22 22 23 24 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 3 9 16 9 16 16 13 19 19 14 20 20 11 35 35 19 20 20 17 18 21 22 21 22 22 15 15 23 25 25 24 26 26 31 27 28 29 30 29 30 30 32 33 34 33 34 34 36 37 37 106.0242 121.6664 132.2984 130.8869 105.9558 123.1573 130.5905 106.7266 122.6822 110.9125 119.2546 129.8306 110.3806 123.5101 92.8276 126.0949 156.2736 31.2483 117.8195 123.2103 118.9701 117.8261 123.5071 118.6648 117.2227 121.3916 121.3857 112.9519 120.6689 126.3689 99.2766 110.2626 104.2596 110.5464 108.1186 109.0482 114.4878 114.9685 114.7159 111.6085 124.6349 123.7428 112.1426 125.8271 122.0274 115.7839 115.8408 106.2125 110.8239 110.6482 110.6614 109.8908 108.5992 106.2892 110.1024 110.8739 110.4124 110.259 108.891 121.4416 121.6191 116.938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 35 35 35 35 36 37 36 37 38 39 38 39 13 14 13 14 -1 -1 -2 -2 178.9391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1725 180.0058 180.2905 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 8 8 15 15 6 6 6 15 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 13 13 19 19 12 13 14 14 20 20 12 14 10 10 11 11 1 20 1 19 8 8 8 16 16 18 18 22 22 16 16 18 18 21 21 17 25 17 26 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 21 21 22 22 23 23 23 24 24 24 6 6 6 6 8 8 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 8 8 16 16 16 12 12 12 12 19 19 12 12 12 12 20 20 35 35 35 35 19 19 20 20 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 31 31 31 27 27 27 2 7 2 7 3 9 16 3 9 16 19 20 19 20 5 8 5 8 1 7 1 7 1 9 16 1 9 16 17 17 17 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 10 10 11 11 18 21 22 23 25 23 25 23 25 24 26 24 26 24 26 31 31 27 27 32 33 34 28 29 30 -0.1491 -179.6464 178.7831 -0.7142 0.212 178.9071 -174.7605 -178.5592 0.1359 6.4682 -0.9912 -179.8966 177.6212 -1.2842 0.4019 -179.9159 -179.5842 0.098 0.0304 179.4593 -179.957 -0.5281 -0.1965 -178.85 167.2396 179.5168 0.8633 -13.0471 -132.4262 59.3541 37.3625 179.9339 0.0199 -0.1739 179.9121 0.4228 -179.6861 178.8919 -1.194 -0.5888 179.3253 0.9393 -178.5373 -0.7403 178.8236 179.3493 -1.0869 -178.8364 -0.0057 178.0783 -0.6699 179.5895 63.7495 -59.7538 -87.3991 91.2873 155.2697 -26.0439 33.5095 -147.8041 32.7115 -146.6743 154.0896 -25.2962 -84.6602 95.954 172.7943 -5.906 -178.5638 0.8488 -179.543 -59.9469 60.6211 173.8732 -65.8798 54.6501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00059 0.00162 0.00298 0.00308 0.00390 0.00630 0.00691 0.00901 0.00935 0.01155 0.01180 0.01213 0.01388 0.01526 0.01810 0.01912 0.02027 0.02182 0.02330 0.03183 0.03242 0.03376 0.04001 0.04017 0.04045 0.04308 0.04403 0.04519 0.04910 0.05402 0.05703 0.06641 0.07812 0.08045 0.08151 0.08257 0.08300 0.08410 0.08823 0.08984 0.09662 0.09764 0.09932 0.10589 0.10646 0.13191 0.13246 0.13326 0.14270 0.15702 0.16368 0.16581 0.16734 0.18427 0.18894 0.18965 0.19095 0.19127 0.19717 0.20123 0.20847 0.21435 0.21828 0.23487 0.24292 0.24524 0.25000 0.25860 0.26650 0.26986 0.28502 0.29739 0.30464 0.31726 0.32661 0.34316 0.34540 0.34625 0.34843 0.34883 0.35014 0.35352 0.35421 0.35806 0.37231 0.38277 0.38337 0.38430 0.38574 0.38867 0.39892 0.40145 0.41460 0.42099 0.42500 0.42775 0.45144 0.46121 0.46827 0.47316 0.47677 0.48363 0.50871 0.51906 0.58500 0.64991 0.66470 0.96577 0.97547 1.23449 1.24618 Angle between quadratic step and forces= 76.26 degrees. 1 2 0.00073984 0.00000053 0.00000026 0.00000006 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 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 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 2.53165 2.52555 2.99849 2.57867 2.05076 2.59341 2.05096 2.59869 1.92704 1.94358 7.01730 2.70435 2.08100 2.47374 2.70163 2.08060 2.47814 2.70154 2.68590 2.67591 2.08191 2.06972 2.86037 2.84478 2.53819 2.25992 2.56271 2.26208 2.68369 2.68712 2.07237 2.07829 2.07522 2.07170 2.07850 2.07622 2.68607 2.68587 2.19544 2.19523 1.85047 2.12348 2.30904 2.28441 1.84928 2.14950 2.27923 1.86273 2.14121 1.93579 2.08138 2.26597 1.92650 2.15566 1.62015 2.20077 2.72749 0.54539 2.05634 2.15043 2.07642 2.05645 2.15561 2.07109 2.04592 2.11868 2.11858 1.97138 2.10607 2.20555 1.73270 1.92445 1.81967 1.92940 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-3.13417 0.00168 0.00056 3.13227 -3.14074 -0.00903 -0.00340 -3.12137 2.92039 3.13301 0.01504 -0.22639 -2.31120 1.03461 0.65306 3.14044 0.00034 -0.00305 3.14004 0.00742 -3.13609 3.12229 -0.02079 -0.01029 3.12981 0.01640 -3.11610 -0.01293 3.12104 3.13022 -0.01899 -3.12125 -0.00014 3.10799 -0.01167 3.13449 1.11274 -1.04292 -1.52527 1.59329 2.71013 -0.45450 0.58501 -2.57962 0.57102 -2.55974 2.68942 -0.44133 -1.47750 1.67494 3.01579 -0.10301 -3.11649 0.01474 -3.13448 -1.04720 1.05708 3.03586 -1.14858 0.95509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002903 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.560667e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 445 A 420 A 420 723 445 89 88 2093.6131294691 39 39 39 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0304807119 0.000000 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3.472874 1.161666 4.423198 0.000000 C14H14BN6O4(2) 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 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-.7704,-2.1048,-.1552;-2.1105,-3.8747,.0943;-2.8936,-2.77,-.074;-2.3746,-4.9163,.2456;-3.9739,-2.6661,-.0913;-.8135,-3.4297,.0386;.0596,-3.9487,.1289;-2.0423,-1.7009,-.227;-2.3199,-.7191,-.3572;2.8925,-1.5481,-.0836;1.8234,.6186,-.439;3.0264,-.136,-.2741;3.813,-2.1391,.0434;1.9138,1.7083,-.5676;.6056,-1.3183,-.2313;-1.0803,1.7851,-1.0708;-1.728,2.3247,-.3615;-1.5773,3.4053,-.4568;1.7362,-2.1608,-.0518;.6264,.0829,-.4347;-1.2259,1.8978,1.0011;-3.1762,2.0058,-.6209;-1.8238,.7694,1.4174;-3.3477,.7384,-1.0719;-.3838,2.4728,1.626;-4.0967,2.7563,-.4709;-4.6859,.3635,-1.3731;-4.6302,-.635,-1.8231;-5.3012,.3446,-.4617;-5.1351,1.0694,-2.0843;-1.307,.2009,2.6117;-1.8949,-.705,2.8005;-.2445,-.0517,2.4813;-1.4057,.9006,3.453;4.3097,.4935,-.3004;5.5058,-.2537,-.123;4.4495,1.8917,-.5138;6.4717,-.8823,.024;4.5473,3.035,-.6948; 0.3202119 0.1405176 0.1092228 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1194.92989840158 -1194.92989840 1 0.7782 1.183773093159e+03 -6.970292138290e+03 2.498006497972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572457056 LenY= 1572258586 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7782 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11798 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.87D-14 1.00D-09 XBig12= 3.10D+02 9.13D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.87D-14 1.00D-09 XBig12= 4.15D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 5.87D-14 1.00D-09 XBig12= 5.23D+00 6.58D-01. 117 vectors produced by pass 3 Test12= 5.87D-14 1.00D-09 XBig12= 1.76D-01 5.47D-02. 117 vectors produced by pass 4 Test12= 5.87D-14 1.00D-09 XBig12= 3.09D-03 1.21D-02. 117 vectors produced by pass 5 Test12= 5.87D-14 1.00D-09 XBig12= 4.32D-05 1.50D-03. 116 vectors produced by pass 6 Test12= 5.87D-14 1.00D-09 XBig12= 4.48D-07 9.76D-05. 84 vectors produced by pass 7 Test12= 5.87D-14 1.00D-09 XBig12= 3.28D-09 7.03D-06. 27 vectors produced by pass 8 Test12= 5.87D-14 1.00D-09 XBig12= 2.72D-11 5.27D-07. 3 vectors produced by pass 9 Test12= 5.87D-14 1.00D-09 XBig12= 2.38D-13 4.62D-08. 3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.61D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.20D-15 Solved reduced A of dimension 935 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.911 45.300 233.584 4.727 -12.336 120.767 292.488 19.389 266.374 8.439 -13.133 143.428 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 C C C H H N H N H C C C H H B H C H N N C C O O O O C H H H C H H H C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 14 14 -0.01292 -0.00041 0.00008 -0.00008 -0.00012 0.00704 -0.00036 0.00613 -0.00032 0.02333 0.02426 -0.03487 -0.00213 -0.00220 0.01923 0.00000 0.00004 0.00000 -0.01737 -0.01764 0.00004 0.00001 -0.00000 -0.00012 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 -0.00001 0.00003 0.00003 0.09758 -0.06168 -0.06176 0.04926 0.04932 -14.52998 -0.46254 0.08736 -0.36763 -0.53169 2.27312 -1.60028 1.98070 -1.43284 26.22293 27.27028 -39.19765 -9.50177 -9.84534 27.58045 0.00962 0.04905 0.00632 -5.61148 -5.70004 0.04676 0.01063 0.00149 0.07574 0.06010 0.00033 -0.00324 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-0.000002284 0.000000743 0.000002051 -0.000001065 0.000001224 0.000002409 0.000000175 -0.000001742 0.000001619 -0.000000745 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-1.0915,-1.7168,.6729;-2.653,-2.8861,1.7615;-3.2429,-1.7697,1.2439;-3.0652,-3.6992,2.3502;-4.2694,-1.4222,1.3016;-1.333,-2.8213,1.3915;-.5665,-3.4637,1.5909;-2.2598,-1.0744,.5797;-2.3766,-.1762,.0926;2.555,-2.076,.1198;1.8435,-.0088,-.9683;2.9004,-.9142,-.6409;3.3614,-2.7807,.3766;2.1012,.8978,-1.5373;.3619,-1.3728,.1371;-.8704,1.5024,-1.7048;-1.2608,2.4066,-1.211;-.9401,3.3029,-1.7525;1.336,-2.334,.5212;.5938,-.1982,-.6188;-.5887,2.4104,.1453;-2.765,2.374,-1.1619;-1.287,1.6988,1.0453;-3.2452,1.1118,-1.0381;.4478,2.955,.3887;-3.4891,3.3247,-1.2321;-4.6615,.9869,-1.0159;-4.8742,-.0889,-1.0248;-5.0815,1.4581,-.1153;-5.1061,1.4629,-1.9;-.6588,1.5095,2.3049;-1.3517,.9102,2.907;.2954,.978,2.1753;-.4653,2.4738,2.7947;4.2459,-.6699,-1.0578;5.2999,-1.5621,-.7213;4.5901,.4697,-1.8343;6.1473,-2.3039,-.436;4.8544,1.4031,-2.4734; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C14H14BN6O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-1.0915,-1.7168,.6729;-2.653,-2.8861,1.7615;-3.2429,-1.7697,1.2439;-3.0652,-3.6992,2.3502;-4.2694,-1.4222,1.3016;-1.333,-2.8213,1.3915;-.5665,-3.4637,1.5909;-2.2598,-1.0744,.5797;-2.3766,-.1762,.0926;2.555,-2.076,.1198;1.8435,-.0088,-.9683;2.9004,-.9142,-.6409;3.3614,-2.7807,.3766;2.1012,.8978,-1.5373;.3619,-1.3728,.1371;-.8704,1.5024,-1.7048;-1.2608,2.4066,-1.211;-.9401,3.3029,-1.7525;1.336,-2.334,.5212;.5938,-.1982,-.6188;-.5887,2.4104,.1453;-2.765,2.374,-1.1619;-1.287,1.6988,1.0453;-3.2452,1.1118,-1.0381;.4478,2.955,.3887;-3.4891,3.3247,-1.2321;-4.6615,.9869,-1.0159;-4.8742,-.0889,-1.0248;-5.0815,1.4581,-.1153;-5.1061,1.4629,-1.9;-.6588,1.5095,2.3049;-1.3517,.9102,2.907;.2954,.978,2.1753;-.4653,2.4738,2.7947;4.2459,-.6699,-1.0578;5.2999,-1.5621,-.7213;4.5901,.4697,-1.8343;6.1473,-2.3039,-.436;4.8544,1.4031,-2.4734; chk=12_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1110 A 971 A 971 1513 1110 89 88 2093.6131294691 39 39 39 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0304807119 0.000000 2.233985 0.000000 2.226502 1.364572 0.000000 3.261760 1.085216 2.231231 0.000000 3.252902 2.228721 1.085322 2.781091 0.000000 1.339689 1.372374 2.185191 2.165697 3.253913 0.000000 2.042032 2.171653 3.186304 2.622103 4.238229 1.019747 0.000000 1.336465 2.198472 1.375167 3.266936 2.163526 2.137613 3.098038 0.000000 2.088465 3.194556 2.148340 4.240618 2.568489 3.126169 4.040882 1.028499 0.000000 3.705682 5.520409 5.913802 6.260701 6.956825 4.158088 3.719363 4.939330 5.285005 0.000000 3.771591 5.995765 5.819458 6.980487 6.672212 4.854827 4.928864 4.513188 4.354651 2.442066 0.000000 4.278510 6.364012 6.482642 7.231329 7.445696 5.068548 4.847747 5.305016 5.378635 1.431080 1.429642 0.000000 4.587831 6.172734 6.737291 6.785330 7.805843 4.803107 4.167732 5.877954 6.307858 1.101220 3.434507 2.175227 0.000000 4.681305 6.913966 6.588668 7.933337 7.350341 5.848440 5.993762 5.233542 4.884786 3.434530 1.101004 2.173839 4.333865 0.000000 1.586732 3.744091 3.791700 4.696266 4.775759 2.558200 2.710515 2.675474 2.988900 2.303154 2.297325 2.694393 3.322099 3.314358 0.000000 4.008127 5.869532 5.003021 6.951032 5.398633 5.338096 5.967841 3.713394 2.883885 5.278981 3.192381 4.603298 6.370601 3.037087 3.630163 0.000000 4.536463 6.227844 5.234191 7.295120 5.479499 5.840281 6.541549 4.040051 3.100812 6.035309 3.940742 5.354206 7.126861 3.699413 4.328325 1.101702 0.000000 5.577004 7.320265 6.325615 8.389205 6.537539 6.895343 7.556762 5.132474 4.191935 6.682429 4.396718 5.811111 7.748944 3.883347 5.208542 1.802525 1.095251 0.000000 2.509337 4.213732 4.669791 4.957823 5.732493 2.849357 2.457670 3.810453 4.315484 1.309048 2.807580 2.411165 2.079118 3.907376 1.421318 4.953860 5.675942 6.490387 0.000000 2.610554 4.840740 4.545314 5.870359 5.370075 3.825592 4.110071 3.216732 3.054519 2.813955 1.311378 2.415268 3.914041 2.077760 1.416028 2.492994 3.251873 3.986952 2.532229 0.000000 4.190994 5.909806 5.071976 6.951401 5.438187 5.429339 6.049335 3.889102 3.144806 5.478252 3.606661 4.883054 6.527132 3.514884 3.900805 2.079993 1.513645 2.126455 5.133646 2.964189 0.000000 4.785575 6.018931 4.815296 7.022070 4.769042 5.963387 6.818331 3.896208 2.868481 7.053272 5.191712 6.571195 8.152965 5.099043 5.050166 2.155019 1.505394 2.131194 6.466565 4.265303 2.538959 0.000000 3.441423 4.837377 3.986960 5.831277 4.324546 4.533644 5.241013 2.975596 2.368723 5.465115 4.095246 5.215908 6.490078 4.334962 3.602639 2.788416 2.364863 3.243694 4.839261 3.147298 1.343152 2.740836 0.000000 3.945501 4.916487 3.675742 5.887224 3.597886 5.002898 5.917932 2.892791 1.921427 6.719081 5.211121 6.483140 7.797462 5.373943 4.534992 2.497352 2.375759 3.259576 5.940762 4.077996 3.184913 1.356128 2.918886 0.000000 4.927050 6.754097 6.056045 7.776096 6.499693 6.127253 6.608607 4.858386 4.227236 5.461155 3.545956 4.695307 6.433302 3.267322 4.336013 2.868840 2.403933 2.575282 5.364677 3.313429 1.195900 3.614388 2.240244 4.367068 0.000000 5.898609 6.945086 5.669603 7.896074 5.437086 7.021757 7.911509 4.913873 3.904926 8.217448 6.294291 7.690425 9.316230 6.101961 6.226682 3.225156 2.410125 2.601638 7.640404 5.427377 3.338470 1.197040 3.560790 2.234677 4.273458 0.000000 4.786125 5.171884 3.836483 5.986578 3.365817 5.601516 6.585726 3.544520 2.793256 7.921484 6.580949 7.806235 8.972238 6.783368 5.668576 3.887513 3.690315 4.444691 7.025764 5.401901 4.467930 2.354164 4.017822 1.421960 5.652536 2.624202 0.000000 4.454289 4.530047 3.260888 5.262846 2.748739 5.083707 6.065178 3.221925 2.737478 7.775079 6.718391 7.827683 8.776929 7.063444 5.514996 4.361741 4.395287 5.245078 6.782107 5.484131 5.097109 3.245505 4.510988 2.023703 6.291767 3.689691 1.096649 0.000000 5.159587 5.319036 3.955649 6.061568 3.311133 5.885155 6.893470 3.854750 3.167107 8.417958 7.129878 8.343550 9.460029 7.343521 6.140750 4.501302 4.086315 4.820257 7.481283 5.933461 4.600002 2.701903 3.975327 2.084076 5.750449 2.695750 1.099782 1.806453 0.000000 5.731298 6.191836 4.879188 6.991290 4.390318 6.589780 7.554184 4.548547 3.755988 8.677407 7.164601 8.446337 9.741171 7.238543 6.487773 4.240416 4.018949 4.556642 7.860037 6.073726 5.048576 2.618358 4.828726 2.080674 6.189542 2.554806 1.098157 1.796680 1.784901 0.000000 3.641370 4.857270 4.307705 5.737917 4.757955 4.477189 5.025044 3.495135 3.269055 5.287685 4.390996 5.217294 6.187619 4.770179 3.748202 4.015210 3.678066 4.444981 4.683294 3.610148 2.341002 4.147476 1.420146 4.245335 2.643073 4.880076 5.227048 5.604486 5.041801 6.120595 0.000000 3.458335 4.173376 3.677558 4.949020 4.065808 4.027600 4.634596 3.190569 3.186215 5.652307 5.106101 5.830664 6.499170 5.628074 3.977564 4.674511 4.382407 5.254160 4.841533 4.176724 3.234207 4.549320 2.022883 4.380657 3.709662 5.246968 5.133257 5.372613 4.831796 6.124480 1.096296 0.000000 3.382685 4.878015 4.575652 5.761977 5.230855 4.207273 4.562129 3.645155 3.579045 4.319541 3.640488 4.277603 5.173393 4.129347 3.112098 4.085223 3.991164 4.728605 3.845544 3.046250 2.637102 4.738312 2.073720 4.783265 2.669068 5.607078 5.895301 6.172744 5.864131 6.783783 1.099897 1.803539 0.000000 4.738640 5.880577 5.303493 6.712888 5.646203 5.546174 6.059090 4.551472 4.239915 6.080927 5.064951 5.882947 6.935406 5.276050 4.747951 4.620879 4.084425 4.646500 5.614927 4.462351 2.653030 4.577427 2.082270 4.926757 2.618024 5.107080 5.859996 6.371295 5.550579 6.678278 1.098690 1.800869 1.788689 0.000000 5.707789 7.775260 7.911324 8.616463 8.868119 6.461589 6.162795 6.720764 6.739780 2.494603 2.493276 1.429594 2.700922 2.699500 4.123983 5.595851 6.309602 6.569646 3.705360 3.708475 5.857305 7.643876 6.375474 7.700094 5.445864 8.707252 9.060261 9.138610 9.613356 9.629041 6.333505 7.039109 5.364238 6.849711 0.000000 6.543555 8.436022 8.768399 9.163891 9.781857 7.074311 6.586155 7.686335 7.843012 2.916524 3.797469 2.486779 2.539265 4.116949 5.015659 6.959272 7.683309 7.979377 4.225180 4.900870 7.155939 8.985043 7.559286 8.959361 6.721613 10.069187 10.286636 10.284707 10.828822 10.900767 7.355255 7.970029 6.315746 7.866900 1.421407 0.000000 6.583889 8.755238 8.708994 9.669246 9.586733 7.504706 7.334466 7.425169 7.257119 3.800132 2.919399 2.488845 4.118538 2.542883 5.015913 5.558827 6.194600 6.214296 4.898791 4.230128 5.874100 7.627377 6.659131 7.901835 5.317669 8.589942 9.302156 9.515276 9.872810 9.747219 6.765043 7.614446 5.897526 7.141494 1.421303 2.423006 0.000000 7.346748 9.089193 9.554216 9.725230 10.597422 7.717712 7.108365 8.557009 8.801372 3.642167 4.906501 3.537778 2.940852 5.275919 5.887806 8.083693 8.813008 9.132457 4.905672 5.942143 8.242331 10.091576 8.572375 10.012475 7.798796 11.188163 11.313561 11.257282 11.846607 11.957123 8.269123 8.817108 7.199688 8.774379 2.583072 1.161775 3.474648 0.000000 7.415265 9.627684 9.457850 10.583984 10.270218 8.430141 8.342054 8.128406 7.833639 4.910809 3.650226 3.541967 5.277756 2.951525 5.890922 5.777007 6.324227 6.140462 5.942390 4.914864 6.123639 7.792186 7.084185 8.230952 5.478872 8.651396 9.635858 9.948344 10.212025 9.977188 7.296484 8.228447 6.525032 7.562902 2.582894 3.472874 1.161666 4.423198 0.000000 C14H14BN6O4(2) 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 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,19,20;27,31,17,22,21,26,25,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,11.1,12.1,15.2,16.2;4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;;s16;s17;s10s15;s11s15;s17;s17;s21;s22;s21;s22;s24;s27;s27;s27;s23;s31;s31;s31;s12;s35;s35;s36;s37;/rC:-.7704,-2.1048,-.1552;-2.1105,-3.8747,.0943;-2.8936,-2.77,-.074;-2.3746,-4.9163,.2456;-3.9739,-2.6661,-.0913;-.8135,-3.4297,.0386;.0596,-3.9487,.1289;-2.0423,-1.7009,-.227;-2.3199,-.7191,-.3572;2.8925,-1.5481,-.0836;1.8234,.6186,-.439;3.0264,-.136,-.2741;3.813,-2.1391,.0434;1.9138,1.7083,-.5676;.6056,-1.3183,-.2313;-1.0803,1.7851,-1.0708;-1.728,2.3247,-.3615;-1.5773,3.4053,-.4568;1.7362,-2.1608,-.0518;.6264,.0829,-.4347;-1.2259,1.8978,1.0011;-3.1762,2.0058,-.6209;-1.8238,.7694,1.4174;-3.3477,.7384,-1.0719;-.3838,2.4728,1.626;-4.0967,2.7563,-.4709;-4.6859,.3635,-1.3731;-4.6302,-.635,-1.8231;-5.3012,.3446,-.4617;-5.1351,1.0694,-2.0843;-1.307,.2009,2.6117;-1.8949,-.705,2.8005;-.2445,-.0517,2.4813;-1.4057,.9006,3.453;4.3097,.4935,-.3004;5.5058,-.2537,-.123;4.4495,1.8917,-.5138;6.4717,-.8823,.024;4.5473,3.035,-.6948; 0.3202119 0.1405176 0.1092228 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1195.63639707373 -1195.94009879309 -0.303701719362 -1196.25387849205 -0.313779698957 -1196.25423484616 -0.000356354109 -1196.25430221536 -0.000067369198 -1196.25433296975 -0.000030754398 -1196.25433485506 -0.000001885306 -1196.25433539000 -0.000000534943 -1196.25433556088 -0.000000170873 -1196.25433565591 -0.000000095034 -1196.25433571782 -0.000000061914 -1196.25433573326 -0.000000015432 -1196.25433573692 -0.000000003661 -1196.25433573760 -0.000000000683 -1196.25433573775 -0.000000000147 -1196.25433574 15 0.7773 1.190549328681e+03 -6.979277502184e+03 2.498891189009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570376218 LenY= 1569143008 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7773 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 C C C H H N H N H C C C H H B H C H N N C C O O O O C H H H C H H H C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 14 14 -0.00872 -0.00069 -0.00046 -0.00009 -0.00013 0.00312 -0.00036 0.00257 -0.00032 0.00667 0.00697 -0.02340 -0.00211 -0.00218 0.00573 0.00000 0.00003 0.00000 -0.00864 -0.00868 0.00002 0.00001 0.00001 -0.00009 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00054 -0.00001 0.00002 0.00003 0.03357 -0.03897 -0.03899 0.01292 0.01290 -9.80179 -0.77599 -0.51490 -0.39380 -0.59166 1.00911 -1.58895 0.82953 -1.41650 7.49952 7.84088 -26.30748 -9.41996 -9.76292 8.22013 0.01190 0.03110 0.00585 -2.79147 -2.80464 0.02336 0.00762 -0.00429 0.05641 0.01932 -0.00028 -0.00252 -0.00057 0.00011 -0.00091 0.60448 -0.06142 0.09540 0.13803 37.73463 -43.80762 -43.82671 4.17340 4.16696 -3.49752 -0.27689 -0.18373 -0.14052 -0.21112 0.36007 -0.56698 0.29600 -0.50544 2.67602 2.79782 -9.38716 -3.36127 -3.48365 2.93315 0.00425 0.01110 0.00209 -0.99607 -1.00076 0.00834 0.00272 -0.00153 0.02013 0.00689 -0.00010 -0.00090 -0.00020 0.00004 -0.00032 0.21569 -0.02191 0.03404 0.04925 13.46465 -15.63165 -15.63846 1.48917 1.48688 -3.26952 -0.25884 -0.17175 -0.13136 -0.19736 0.33660 -0.53002 0.27670 -0.47249 2.50157 2.61544 -8.77523 -3.14216 -3.25656 2.74194 0.00397 0.01037 0.00195 -0.93113 -0.93553 0.00779 0.00254 -0.00143 0.01882 0.00644 -0.00009 -0.00084 -0.00019 0.00004 -0.00030 0.20163 -0.02049 0.03182 0.04604 12.58692 -14.61265 -14.61902 1.39210 1.38995 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 0.010459 -0.002099 -0.003486 -0.000261 0.001322 -0.025365 0.001024 -0.021512 0.000195 -0.077800 -0.078702 0.009778 0.002103 -0.006861 -0.042688 0.001107 0.000813 0.000534 0.022034 0.025626 0.000880 0.000578 0.001267 0.000738 0.000593 0.000393 0.000518 0.000553 0.000462 0.000359 0.001282 0.000520 0.000390 0.000233 -0.316490 0.063586 -0.002878 -0.221120 -0.175918 0.006863 -0.002424 -0.004252 0.000774 -0.000843 -0.023812 0.000685 -0.022551 0.001123 -0.069781 -0.074770 0.004148 0.001381 0.010347 -0.043512 -0.000077 -0.000005 0.000072 0.020065 0.017674 -0.000036 -0.000116 -0.000441 -0.000274 -0.000268 -0.000083 -0.000223 -0.000283 -0.000188 -0.000161 -0.000978 -0.000651 -0.001214 -0.000415 -0.295912 0.023378 0.089602 -0.181940 -0.225177 -0.017323 0.004524 0.007739 -0.000513 -0.000479 0.049177 -0.001709 0.044064 -0.001319 0.147581 0.153473 -0.013925 -0.003484 -0.003486 0.086200 -0.001030 -0.000808 -0.000606 -0.042099 -0.043300 -0.000844 -0.000462 -0.000826 -0.000465 -0.000325 -0.000310 -0.000296 -0.000270 -0.000274 -0.000198 -0.000303 0.000131 0.000825 0.000181 0.612402 -0.086964 -0.086724 0.403060 0.401095 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 0.000962 0.000695 0.000479 0.000677 0.000036 0.001485 -0.000743 0.000724 -0.001079 -0.002683 -0.004171 0.003443 -0.008446 -0.001838 0.001395 -0.000855 -0.000721 -0.000652 0.003863 0.001301 -0.000880 -0.000410 -0.000810 -0.000280 -0.000248 -0.000286 -0.000167 -0.000074 -0.000135 -0.000135 -0.000709 0.000101 -0.000298 -0.000189 -0.008148 -0.043366 0.008377 0.024875 -0.011210 0.000073 -0.000312 -0.000136 -0.000093 0.000013 -0.001073 0.000182 0.000122 0.000223 -0.011531 -0.011721 0.000241 0.001401 0.000003 -0.006189 0.000387 0.000013 0.000024 0.002253 0.005103 -0.000613 0.000064 -0.000974 0.000148 -0.000521 0.000023 0.000156 0.000262 0.000027 0.000151 -0.001430 -0.000946 -0.001860 -0.000713 -0.048378 0.014476 0.003989 -0.036175 -0.032643 -0.003716 0.001088 0.001775 -0.000174 0.000060 0.010470 -0.000334 0.009245 -0.000321 0.027956 0.028224 -0.000913 -0.001140 -0.001905 0.021351 -0.000287 -0.000039 -0.000040 -0.013670 -0.011415 0.000365 -0.000051 0.000539 -0.000047 0.000311 -0.000017 -0.000063 -0.000064 -0.000011 -0.000053 0.000565 0.000123 0.000959 0.000378 0.144041 -0.020081 -0.028342 0.095600 0.106458 -0.0076 0.1488 0.9888 -0.2734 0.9509 -0.1452 0.9619 0.2715 -0.0334 -0.0179 0.0072 0.0107 -2.4 0.96 1.44 -0.856 0.343 0.514 -0.8 0.32 0.48 1 C 13 -0.5855 0.7989 -0.1376 0.8101 0.583 -0.0625 -0.0303 0.1481 0.9885 -0.0031 -0.0016 0.0047 -0.419 -0.211 0.63 -0.149 -0.075 0.225 -0.14 -0.07 0.21 2 C 13 -0.3744 0.9174 -0.1349 0.9272 0.3713 -0.0484 -0.0057 0.1432 0.9897 -0.0047 -0.0033 0.008 -0.632 -0.441 1.073 -0.225 -0.157 0.383 -0.211 -0.147 0.358 3 C 13 0.8968 -0.4294 0.1069 -0.0441 0.1537 0.9871 0.4403 0.89 -0.1189 -6.0E-4 -5.0E-4 0.0011 -0.318 -0.286 0.604 -0.114 -0.102 0.216 -0.106 -0.095 0.202 4 H 1 -0.0153 0.9874 -0.1572 -0.0105 0.157 0.9875 0.9998 0.0168 0.008 -9.0E-4 -5.0E-4 0.0013 -0.455 -0.25 0.706 -0.162 -0.089 0.252 -0.152 -0.084 0.235 5 H 1 0.7169 -0.6893 0.1049 0.6971 0.711 -0.0919 -0.0113 0.139 0.9902 -0.027 -0.0237 0.0507 -1.039 -0.914 1.954 -0.371 -0.326 0.697 -0.347 -0.305 0.652 6 N 14 -0.0311 0.1261 0.9915 0.6356 0.7681 -0.0778 0.7714 -0.6278 0.104 -0.0018 1.0E-4 0.0017 -0.937 0.055 0.882 -0.334 0.02 0.315 -0.313 0.018 0.294 7 H 1 -0.2704 0.9541 -0.1291 0.9627 0.2675 -0.0396 0.0033 0.135 0.9908 -0.024 -0.0213 0.0453 -0.926 -0.822 1.748 -0.33 -0.293 0.624 -0.309 -0.274 0.583 8 N 14 -0.0763 0.0951 0.9925 0.8341 0.5515 0.0113 -0.5463 0.8287 -0.1214 -0.0014 -5.0E-4 0.0019 -0.729 -0.275 1.004 -0.26 -0.098 0.358 -0.243 -0.092 0.335 9 H 1 0.9741 0.2251 0.0218 -0.2203 0.9662 -0.1339 -0.0512 0.1257 0.9907 -0.0787 -0.073 0.1517 -10.558 -9.802 20.36 -3.767 -3.498 7.265 -3.522 -3.27 6.791 10 C 13 0.774 0.6321 -0.0373 -0.6311 0.7653 -0.1264 -0.0513 0.1214 0.9913 -0.0815 -0.076 0.1575 -10.942 -10.197 21.14 -3.905 -3.639 7.543 -3.65 -3.401 7.051 11 C 13 -0.0179 0.0537 0.9984 -0.4287 0.9017 -0.0562 0.9033 0.429 -0.0069 -0.014 0.0026 0.0114 -1.876 0.345 1.531 -0.669 0.123 0.546 -0.626 0.115 0.511 12 C 13 0.6947 0.7177 -0.048 -0.0593 0.1236 0.9906 0.7168 -0.6853 0.1284 -0.0067 -0.0037 0.0104 -3.585 -1.98 5.564 -1.279 -0.706 1.985 -1.196 -0.66 1.856 13 H 1 0.9921 0.1111 0.0583 -0.0721 0.1246 0.9896 -0.1027 0.986 -0.1316 -0.0071 -0.0037 0.0108 -3.771 -1.988 5.759 -1.345 -0.709 2.055 -1.258 -0.663 1.921 14 H 1 -0.4202 0.8929 -0.1614 0.9063 0.4217 -0.0265 -0.0444 0.1574 0.9865 -0.048 -0.0419 0.0899 -8.223 -7.167 15.39 -2.934 -2.557 5.491 -2.743 -2.391 5.133 15 B 11 -0.0975 0.1881 0.9773 0.4846 0.8667 -0.1185 0.8693 -0.4621 0.1756 -0.0011 -5.0E-4 0.0016 -0.6 -0.275 0.875 -0.214 -0.098 0.312 -0.2 -0.092 0.292 16 H 1 0.0218 0.0677 0.9975 0.5033 0.8613 -0.0694 0.8638 -0.5036 0.0152 -8.0E-4 -4.0E-4 0.0012 -0.109 -0.057 0.166 -0.039 -0.02 0.059 -0.036 -0.019 0.055 17 C 13 0.0271 0.0838 0.9961 0.5772 0.8123 -0.0841 0.8161 -0.5772 0.0264 -6.0E-4 -4.0E-4 0.001 -0.325 -0.206 0.531 -0.116 -0.074 0.19 -0.108 -0.069 0.177 18 H 1 -0.0447 0.2076 0.9772 0.746 -0.6437 0.1709 0.6645 0.7366 -0.1261 -0.0451 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2.56644 2.57273 2.58271 2.58470 2.59646 2.60462 2.60942 2.62038 2.62750 2.63522 2.64127 2.64646 2.65477 2.66774 2.68324 2.70296 2.70612 2.72018 2.72728 2.73299 2.73534 2.73962 2.74351 2.74459 2.75350 2.75596 2.76838 2.77343 2.77532 2.77943 2.78616 2.79382 2.79899 2.81006 2.81567 2.81647 2.82181 2.82494 2.84372 2.85073 2.85127 2.86146 2.87064 2.87799 2.88283 2.88619 2.89273 2.89804 2.90824 2.91775 2.92893 2.93627 2.94641 2.95604 2.96703 2.97093 2.97998 2.99246 2.99666 3.00125 3.00388 3.00923 3.01316 3.02268 3.02384 3.03152 3.03457 3.03955 3.04351 3.04861 3.05135 3.05392 3.05723 3.06790 3.07195 3.07446 3.07665 3.08246 3.08988 3.09585 3.09997 3.10513 3.11603 3.11930 3.12730 3.13633 3.13640 3.14686 3.15733 3.16248 3.16389 3.17371 3.18040 3.18497 3.18937 3.19322 3.20392 3.20536 3.21237 3.21593 3.22329 3.22627 3.23185 3.23532 3.24185 3.24356 3.25971 3.26350 3.26657 3.27721 3.28043 3.29210 3.29871 3.30388 3.30719 3.31469 3.32376 3.33177 3.33700 3.33852 3.34075 3.34656 3.35395 3.36458 3.37290 3.37322 3.38127 3.39001 3.40112 3.40388 3.40900 3.41444 3.42198 3.42420 3.42777 3.44410 3.45458 3.45748 3.45937 3.46715 3.47349 3.47683 3.48634 3.49129 3.49723 3.49940 3.50373 3.50916 3.51303 3.51628 3.52120 3.52785 3.53133 3.54603 3.54795 3.55453 3.57070 3.58100 3.58572 3.59681 3.60202 3.61847 3.62677 3.63393 3.64096 3.64395 3.65568 3.65783 3.66768 3.67354 3.67840 3.68638 3.69132 3.70393 3.70816 3.70947 3.72507 3.72820 3.73821 3.75003 3.75227 3.76160 3.76458 3.77226 3.79292 3.79496 3.79918 3.80034 3.81404 3.82021 3.82531 3.84434 3.85128 3.85926 3.86854 3.88244 3.88343 3.88946 3.89418 3.90134 3.91713 3.91958 3.93633 3.94456 3.95027 3.96400 3.97640 3.98572 3.99080 3.99428 4.00376 4.01036 4.01540 4.02123 4.03078 4.04382 4.04657 4.05249 4.05567 4.05688 4.06780 4.07021 4.07239 4.08056 4.08300 4.08821 4.09077 4.09553 4.10342 4.10847 4.11875 4.13390 4.14169 4.14832 4.15325 4.16494 4.18231 4.18897 4.20485 4.20641 4.21618 4.21880 4.23343 4.25663 4.25814 4.27084 4.27691 4.28632 4.29262 4.29773 4.31133 4.31584 4.32507 4.32874 4.33106 4.33956 4.34440 4.34805 4.36906 4.37308 4.37879 4.38345 4.39298 4.40440 4.42266 4.43831 4.45355 4.45811 4.46164 4.46716 4.48513 4.48919 4.50489 4.53033 4.54307 4.55925 4.56554 4.58211 4.59061 4.60426 4.61426 4.63273 4.63423 4.63879 4.64220 4.64698 4.65573 4.67245 4.68012 4.68146 4.70349 4.71823 4.73369 4.74176 4.74381 4.74878 4.76284 4.76545 4.77435 4.78390 4.79218 4.81713 4.82932 4.83699 4.85439 4.85907 4.86498 4.87433 4.87592 4.89516 4.90245 4.90958 4.91984 4.93587 4.94080 4.94727 4.95233 4.98002 4.98262 4.98921 4.99267 5.00904 5.01387 5.02056 5.02569 5.03580 5.04696 5.05338 5.05589 5.06152 5.07050 5.08879 5.09615 5.10735 5.13264 5.14192 5.14409 5.14787 5.16083 5.16758 5.17327 5.18492 5.19988 5.21544 5.23266 5.24307 5.24656 5.25573 5.26422 5.26689 5.27468 5.27525 5.27713 5.28615 5.29355 5.30331 5.31078 5.32711 5.33463 5.33662 5.34175 5.34748 5.36042 5.38696 5.40602 5.41101 5.41515 5.41898 5.43256 5.43448 5.46695 5.48044 5.48853 5.49932 5.52585 5.53577 5.54257 5.56232 5.56959 5.58504 5.59006 5.59931 5.60720 5.61441 5.62031 5.63524 5.64217 5.64994 5.65804 5.66506 5.68123 5.68162 5.71698 5.72643 5.73636 5.73748 5.74653 5.75286 5.76112 5.76433 5.77934 5.78211 5.79768 5.80840 5.83586 5.85299 5.89536 5.89851 5.91970 5.92341 5.93285 5.98395 6.01886 6.02525 6.05809 6.11574 6.13874 6.14336 6.15276 6.24013 6.24935 6.25249 6.28163 6.28610 6.31623 6.33233 6.35623 6.38576 6.39801 6.44534 6.46148 6.47692 6.53058 6.57000 6.62441 6.64078 6.64823 6.77891 6.79108 6.81891 6.83911 6.86811 6.90226 6.93656 6.94967 6.99194 7.01254 7.04531 7.05734 7.06386 7.13670 7.15058 7.21853 7.26353 7.43260 7.47626 7.51673 7.60131 16.17075 22.97245 22.99405 23.19303 23.28702 23.29813 23.44275 23.48075 23.49249 23.51322 23.58606 23.62394 23.66254 23.70885 24.03861 32.22364 32.24891 32.54259 32.75157 33.01326 33.10424 44.01878 44.10522 44.33646 44.41288 2-A. -13.3649 -9.1399 -0.2191 16.1928 -181.5536 -141.7422 -139.4052 13.8456 4.5433 -3.8765 -27.3199 12.4915 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON214 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1196.2543357 S2=0.777339 S2-1=0. 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