Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 50 51 241 (5D, 7F) def2SVP 72 72 C1[X(C7H15BIN2)] C1[X(C7H15BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 249.80377 0 2 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.0273,-.031,1.3978;1.2929,-.8574,2.2514;.4102,.945,1.7854;2.3513,.4091,.6228;2.5677,1.5403,-.0684;3.8068,1.5343,-.6734;4.3905,.3573,-.3282;3.4796,-.3016,.4713;1.8582,2.2589,-.1524;4.1691,2.3545,-1.2844;5.363,-.0539,-.5777;3.587,-1.2257,.8729;-3.4436,.8717,.025;-2.6326,1.898,.7452;-3.2603,2.5501,1.3895;-1.896,1.4146,1.4142;-2.0793,2.5512,.0531;-3.7178,.9987,-1.4348;-3.9416,.0192,-1.8887;-4.5887,1.6554,-1.6514;-2.8562,1.4309,-1.9711;-4.2056,-.1066,.8634;-3.5634,-.5345,1.6575;-5.0605,.379,1.3833;-4.6271,-.9422,.2737;-.2183,-1.0611,-.2318; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=72_tBuI_p.log chk=72_tBuI_p.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 11 1 1 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 3 4 4 5 5 6 6 7 7 8 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 26 16 5 8 6 9 7 10 8 11 12 14 18 22 15 16 17 19 20 21 23 24 25 1.2174 1.218 1.596 2.2953 2.3826 1.3432 1.3421 1.3789 1.0133 1.3583 1.0851 1.3795 1.085 1.0133 1.4932 1.4907 1.4969 1.111 1.1062 1.1009 1.1025 1.1121 1.103 1.1072 1.1122 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 18 13 13 13 15 15 16 3 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 14 14 14 14 14 14 16 18 18 18 18 18 18 22 22 22 22 22 22 3 4 26 4 26 26 16 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 115.5532 110.2863 108.1546 110.7219 108.092 103.2483 126.7796 128.0097 127.315 104.6207 111.5237 121.8049 126.5788 106.1655 122.9412 130.8921 106.109 130.9269 122.9632 111.5654 121.8228 126.5378 120.9094 117.0964 120.7009 112.0991 110.671 112.1795 106.3826 107.4775 107.7466 145.5735 111.3967 112.6474 111.4605 106.5838 107.8493 106.5964 111.0432 111.5743 112.8951 106.2195 108.144 106.6247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 4 26 2 2 3 3 26 26 1 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 17 1 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 3 3 3 4 4 4 4 4 4 16 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 16 16 16 16 16 16 5 8 5 8 5 8 14 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 3 3 3 -105.7305 127.9877 15.5699 -157.7142 25.3952 -28.5519 154.5575 86.9263 -89.9643 -90.1581 -176.201 0.5162 1.2437 177.9609 176.2528 -0.8134 -1.2157 -178.2819 -0.8191 179.5394 -177.3447 3.0138 0.043 -179.5971 179.6449 0.0048 0.7461 177.6434 -179.578 -2.6807 106.1208 -135.2881 -14.9153 -60.9793 57.6117 177.9846 156.3993 -83.8886 35.8845 -36.9649 82.7472 -157.4798 -47.7308 70.5601 -169.3768 145.1406 -96.5684 23.4946 109.2353 -128.7572 -13.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 253 A 241 A 422 253 718.5137196646 26 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 35 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00177 0.00281 0.00463 0.00667 0.00792 0.01063 0.01355 0.01528 0.01609 0.02191 0.02311 0.02454 0.03147 0.04371 0.04821 0.05155 0.05619 0.06381 0.06900 0.07044 0.07272 0.07316 0.07445 0.08890 0.09357 0.11413 0.11661 0.13472 0.14815 0.15390 0.15859 0.15975 0.16001 0.16003 0.16024 0.16047 0.16103 0.16224 0.16582 0.19410 0.19797 0.22185 0.22510 0.22732 0.23310 0.23660 0.24849 0.25798 0.27340 0.32340 0.32395 0.32610 0.32916 0.32949 0.33271 0.33368 0.33390 0.33511 0.33837 0.34297 0.35398 0.35407 0.36391 0.43189 0.45450 0.45925 0.47253 0.50706 0.55196 0.57223 1.07843 -5.74887273e-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 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 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 2.30066 2.29620 3.01845 4.34355 4.92367 2.53380 2.54009 2.60134 1.94984 2.56910 2.05076 2.60634 2.05040 1.91410 2.82666 2.83036 2.82921 2.09677 2.08068 2.08075 2.08315 2.09659 2.08194 2.08255 2.09605 2.08257 2.00905 1.91871 1.88256 1.93652 1.88176 1.82479 1.97833 2.24346 2.21022 1.82918 1.94346 2.14135 2.19494 1.85820 2.14106 2.28391 1.84813 2.28839 2.14665 1.94561 2.12673 2.21033 2.06666 2.05895 2.07086 1.92786 1.94937 1.95568 1.86842 1.86490 1.89353 1.92509 1.95819 1.93527 1.95430 1.85578 1.89636 1.85857 1.94465 1.93250 1.95777 1.86423 1.89868 1.86173 -2.70049 1.38990 -0.59864 -2.87066 0.30249 -0.62823 2.54491 1.39585 -1.71419 -2.14468 -3.09642 -0.03915 0.01899 3.07625 3.09923 -0.01018 -0.01684 -3.12624 -0.01424 3.13267 -3.06837 0.07855 0.00332 -3.13295 3.13899 0.00272 0.00853 3.11605 -3.13784 -0.03032 1.34792 -2.85785 -0.72916 -1.35303 0.72439 2.85307 2.88145 -1.32953 0.74364 -0.70382 1.36839 -2.84164 -0.78760 1.28456 -2.92105 2.79572 -1.41531 0.66226 1.59588 -2.57496 -0.56818 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 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 0.00001 0.00004 0.00002 -0.00013 0.00138 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00011 0.00014 -0.00005 -0.00004 0.00018 -0.00067 0.00007 -0.00007 -0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00020 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00034 -0.00008 -0.00025 -0.00039 -0.00060 -0.00063 -0.00083 -0.00060 -0.00081 -0.00044 -0.00023 0.00018 -0.00006 0.00035 0.00026 0.00011 0.00009 -0.00005 0.00001 -0.00012 -0.00042 -0.00055 0.00005 -0.00011 0.00019 0.00003 -0.00009 0.00006 0.00005 0.00021 0.00028 0.00025 0.00028 0.00032 0.00028 0.00031 0.00023 0.00025 0.00023 0.00018 0.00020 0.00018 0.00002 0.00002 0.00003 0.00005 0.00006 0.00007 0.00036 0.00032 0.00034 0.00000 -0.00003 -0.00000 -0.00006 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00005 0.00005 -0.00006 -0.00001 -0.00002 0.00010 0.00011 -0.00003 0.00012 -0.00009 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00003 -0.00004 0.00000 0.00006 0.00002 0.00008 -0.00006 0.00003 0.00005 -0.00005 -0.00004 -0.00021 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00000 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00011 0.00010 -0.00000 0.00002 -0.00008 -0.00002 -0.00012 0.00001 -0.00009 0.00025 -0.00013 -0.00010 -0.00005 -0.00002 0.00008 -0.00004 -0.00000 -0.00012 0.00008 0.00002 0.00005 -0.00001 -0.00007 0.00002 -0.00001 0.00009 0.00005 0.00017 -0.00004 0.00009 0.00004 0.00011 0.00004 -0.00018 -0.00011 -0.00018 0.00003 0.00005 0.00001 0.00026 0.00028 0.00024 0.00005 0.00006 0.00009 -0.00017 -0.00016 -0.00012 -0.00009 -0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00019 0.00139 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00013 -0.00006 0.00009 -0.00007 -0.00006 0.00028 -0.00056 0.00004 0.00005 -0.00009 0.00007 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00008 -0.00005 -0.00002 0.00002 0.00001 0.00004 0.00005 -0.00007 0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00023 0.00002 -0.00025 -0.00037 -0.00068 -0.00064 -0.00095 -0.00059 -0.00090 -0.00019 -0.00037 0.00007 -0.00011 0.00033 0.00034 0.00008 0.00009 -0.00017 0.00008 -0.00010 -0.00037 -0.00056 -0.00002 -0.00009 0.00019 0.00012 -0.00004 0.00024 0.00002 0.00030 0.00033 0.00036 0.00032 0.00014 0.00017 0.00013 0.00027 0.00030 0.00024 0.00045 0.00048 0.00042 0.00006 0.00008 0.00012 -0.00012 -0.00010 -0.00006 0.00027 0.00031 0.00028 2.30067 2.29621 3.01847 4.34336 4.92506 2.53378 2.54006 2.60135 1.94982 2.56907 2.05077 2.60636 2.05040 1.91410 2.82666 2.83035 2.82918 2.09675 2.08066 2.08077 2.08314 2.09658 2.08195 2.08253 2.09604 2.08253 2.00892 1.91865 1.88265 1.93645 1.88170 1.82507 1.97777 2.24350 2.21028 1.82909 1.94353 2.14134 2.19491 1.85818 2.14108 2.28392 1.84809 2.28840 2.14668 1.94569 2.12668 2.21031 2.06667 2.05896 2.07090 1.92792 1.94930 1.95571 1.86845 1.86486 1.89352 1.92508 1.95821 1.93529 1.95430 1.85579 1.89636 1.85851 1.94463 1.93253 1.95775 1.86423 1.89866 1.86176 -2.70072 1.38992 -0.59889 -2.87103 0.30181 -0.62888 2.54396 1.39526 -1.71509 -2.14487 -3.09678 -0.03908 0.01888 3.07658 3.09957 -0.01010 -0.01675 -3.12642 -0.01415 3.13257 -3.06874 0.07799 0.00329 -3.13304 3.13917 0.00284 0.00849 3.11629 -3.13783 -0.03003 1.34825 -2.85749 -0.72885 -1.35289 0.72456 2.85320 2.88172 -1.32923 0.74388 -0.70337 1.36886 -2.84122 -0.78753 1.28464 -2.92093 2.79560 -1.41541 0.66221 1.59615 -2.57464 -0.56790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001759 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.798923e-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 1 1 1 1 3 4 4 5 5 6 6 7 7 8 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 26 16 5 8 6 9 7 10 8 11 12 14 18 22 15 16 17 19 20 21 23 24 25 1.2175 1.2151 1.5973 2.2985 2.6055 1.3408 1.3442 1.3766 1.0318 1.3595 1.0852 1.3792 1.085 1.0129 1.4958 1.4978 1.4972 1.1096 1.101 1.1011 1.1024 1.1095 1.1017 1.102 1.1092 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 18 13 13 13 15 15 16 3 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 14 14 14 14 14 14 16 18 18 18 18 18 18 22 22 22 22 22 22 3 4 26 4 26 26 16 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 115.1102 109.9342 107.8629 110.9545 107.8169 104.5529 113.35 128.5408 126.6364 104.8043 111.3519 122.6905 125.7607 106.4669 122.674 130.8583 105.8902 131.1152 122.9939 111.4755 121.8525 126.6428 118.4107 117.9691 118.6515 110.4583 111.6905 112.052 107.0525 106.8509 108.4913 110.2994 112.1962 110.883 111.9729 106.3286 108.6532 106.4882 111.4204 110.724 112.1721 106.8123 108.7864 106.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 4 26 2 2 3 3 26 26 1 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 1 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 3 3 3 4 4 4 4 4 4 16 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 16 16 16 16 16 5 8 5 8 5 8 14 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 3 3 -154.7265 79.6356 -34.2995 -164.4765 17.3313 -35.9951 145.8127 79.9762 -98.2159 -122.8812 -177.4117 -2.2432 1.0879 176.2564 177.5728 -0.583 -0.9647 -179.1205 -0.8158 179.489 -175.8044 4.5004 0.19 -179.5049 179.8508 0.1559 0.489 178.5367 -179.7851 -1.7374 77.2302 -163.7426 -41.7781 -77.5228 41.5043 163.4689 165.095 -76.1763 42.6073 -40.326 78.4027 -162.8137 -45.126 73.5999 -167.3638 160.1827 -81.0914 37.9449 91.4374 -147.5341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0160612272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.0273,-.031,1.3978;1.2929,-.8574,2.2514;.4102,.945,1.7854;2.3513,.4091,.6228;2.5677,1.5403,-.0684;3.8068,1.5343,-.6734;4.3905,.3573,-.3282;3.4796,-.3016,.4713;1.8582,2.2589,-.1524;4.1691,2.3545,-1.2843;5.363,-.0539,-.5777;3.587,-1.2257,.8729;-3.4436,.8717,.025;-2.6326,1.898,.7452;-3.2603,2.55,1.3895;-1.896,1.4146,1.4141;-2.0793,2.5512,.0531;-3.7178,.9987,-1.4348;-3.9416,.0192,-1.8887;-4.5887,1.6554,-1.6514;-2.8562,1.4309,-1.9711;-4.2056,-.1066,.8634;-3.5634,-.5345,1.6575;-5.0605,.379,1.3833;-4.6271,-.9422,.2737;-.2183,-1.061,-.2318; 0.000000 1.217405 0.000000 1.218048 2.060334 0.000000 1.596007 2.318755 2.325207 0.000000 2.644173 3.571514 2.906174 1.343200 0.000000 3.803354 4.538089 4.234352 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-3.9759 147.6440 -29.9379 -28.3812 28.4809 -23.2691 -19.3698 -0.3593 -16.6450 -14.2306 -16.6066 -3729.9713 -727.0317 -501.9918 5.4253 -71.9733 70.3513 -11.0787 -14.6642 7.8679 -769.9909 -791.9467 -201.3700 -46.3147 -16.1878 15.1507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.2167,.5172,2.3723;2.2511,.522,3.0145;.4744,1.4558,2.5835;1.5436,.3867,.8143;.7381,.6238,-.231;1.3675,.343,-1.4226;2.6238,-.0697,-1.107;2.7012,-.0253,.2694;-.2492,.9029,-.1217;.8801,.4621,-2.3849;3.4519,-.3801,-1.7356;3.4961,-.2893,.839;-2.2625,1.1418,-.0673;-2.4219,1.6459,1.3319;-3.4951,1.7973,1.5697;-2.0254,.9312,2.0696;-1.922,2.6155,1.4815;-2.3996,2.1168,-1.196;-2.0118,1.7122,-2.1453;-3.4656,2.3664,-1.3757;-1.8871,3.0686,-.9831;-2.5475,-.3044,-.3294;-2.0894,-.9502,.4371;-3.6389,-.5003,-.3034;-2.1923,-.6251,-1.3221;.0763,-1.411,2.8868; 0.000000 1.217456 0.000000 1.215098 2.052852 0.000000 1.597294 2.315071 2.327235 0.000000 2.649155 3.582291 2.946711 1.340827 0.000000 3.801961 4.527761 4.252615 2.244285 1.376570 0.000000 3.798668 4.180335 4.534992 2.250871 2.191845 1.359510 0.000000 2.630687 2.835091 3.536551 1.344159 2.127349 2.185694 1.379213 0.000000 2.918596 4.028946 2.854380 2.087316 1.031811 2.149348 3.189205 3.117634 0.000000 4.769477 5.571038 5.083009 3.268168 2.164625 1.085216 2.226275 3.255612 2.567473 0.000000 4.761972 4.981864 5.557895 3.275918 3.261350 2.228346 1.085024 2.170097 4.236639 2.782937 0.000000 2.863060 2.634578 3.901141 2.066338 3.096002 3.169459 2.143765 1.012900 4.046192 4.219137 2.576556 0.000000 4.295009 5.500354 3.823095 3.979151 3.049322 3.956199 5.140449 5.110148 2.028077 3.963485 6.144363 6.002529 0.000000 3.949210 5.092261 3.160918 4.192706 3.670547 4.862569 5.860935 5.492564 2.717637 5.110748 6.929346 6.245848 1.495801 0.000000 4.948133 6.060702 4.111133 5.286634 4.747531 5.891802 6.934738 6.588359 3.767772 6.046822 7.995381 7.332389 2.151456 1.109563 0.000000 3.282479 4.398718 2.605493 3.822321 3.608920 4.904441 5.719063 5.147506 2.820906 5.339027 6.797064 5.787147 2.160353 1.101047 1.777623 0.000000 3.879221 4.914043 2.881397 4.174126 3.738403 4.941565 5.880032 5.460522 2.881234 5.238160 6.942782 6.181143 2.164842 1.101086 1.775340 1.787096 0.000000 5.326321 6.473051 4.793909 4.752199 3.606263 4.169965 5.479329 5.723107 2.692892 3.861108 6.384777 6.685004 1.497762 2.571494 2.991863 3.494288 2.765094 0.000000 5.679801 6.797905 5.348654 4.812147 3.522866 3.717037 5.073632 5.573284 2.802902 3.159648 5.864904 6.576326 2.169320 3.501901 4.001028 4.286654 3.738626 1.102354 0.000000 6.276253 7.440134 5.659324 5.814396 4.692289 5.239748 6.564091 6.815836 3.749550 4.850800 7.451452 7.773164 2.158444 2.989880 2.999994 4.000508 3.256986 1.109467 1.770253 0.000000 5.234762 6.292133 4.571538 4.710977 3.665280 4.267851 5.496590 5.673940 2.848672 4.051731 6.400369 6.601084 2.166079 2.769346 3.273910 3.729197 2.506144 1.101716 1.790486 1.771589 0.000000 4.705728 5.906821 4.551377 4.303780 3.415568 4.115974 5.234689 5.290108 2.604331 4.069563 6.162433 6.155485 1.497153 2.565047 2.986880 2.748523 3.492342 2.575871 2.766045 3.011798 3.498619 0.000000 4.102296 5.258282 4.119313 3.889453 3.304281 4.132882 5.037202 4.881925 2.670628 4.333173 5.979216 5.638744 2.158956 2.766093 3.287482 2.491741 3.719317 3.488546 3.709866 4.022481 4.267160 1.102040 0.000000 5.636706 6.837061 5.392595 5.375351 4.519613 5.198833 6.328731 6.383645 3.673125 5.067630 7.234987 7.228949 2.155695 2.960035 2.967857 3.206824 3.980223 3.030198 3.306858 3.065648 4.033340 1.109181 1.775353 0.000000 5.155149 6.313908 5.166735 4.420958 3.367084 3.690431 4.852798 5.180642 2.747920 3.428025 5.664606 6.094324 2.168252 3.500576 3.990931 3.735452 4.293566 2.752578 2.484530 3.251632 3.721685 1.102048 1.791993 1.773711 0.000000 2.298508 2.912398 2.910108 3.111196 3.781403 4.828512 4.923289 3.957407 3.809343 5.652032 5.815804 4.140824 4.551239 4.243074 4.978230 3.251290 4.709693 5.936735 6.279818 6.706917 6.236828 4.295681 3.302050 4.980941 4.845562 0.000000 C7H15BIN2(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 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:.9998,.5971,1.4275;1.8918,1.2269,1.966;.3597,-.1248,2.1662;.0393,1.5901,.6259;-1.1898,1.3559,.1439;-1.6757,2.4465,-.5412;-.7159,3.4066,-.4679;.3175,2.8528,.2584;-1.6536,.4376,.2226;-2.6523,2.4536,-1.0145;-.6866,4.4176,-.8608;1.202,3.2923,.483;-2.5495,-1.3707,.0214;-1.8386,-2.1288,1.0973;-2.1733,-3.1865,1.1123;-.7493,-2.137,.9375;-2.0418,-1.7155,2.0974;-3.9644,-.9445,.2657;-4.3009,-.1836,-.4574;-4.6596,-1.8029,.1615;-4.1058,-.5495,1.2844;-2.0903,-1.5593,-1.3911;-.9914,-1.5232,-1.4653;-2.4055,-2.5502,-1.7773;-2.517,-.8046,-2.0714;1.9502,-.7233,-.1962; 0.6873355 0.4561354 0.3099517 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 26 MxSgA2= 26. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 1 0.7549 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 B H H C N C C N H H H H C C H H H C H H H C H H H I 11 1 1 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00074 0.00004 0.00034 0.00053 -0.00002 0.00002 0.00000 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.21375 -0.04304 0.02026 0.01403 0.00094 -0.04354 0.00647 0.02618 0.00639 -0.04306 0.01063 0.02221 0.00232 0.00001 1.06062 0.18372 1.50236 0.59548 -0.00557 0.01753 0.00457 0.01761 -0.00174 -0.00504 0.00516 -0.00587 240.29494 -48.38415 90.56769 62.70525 4.21717 -48.95190 28.93202 117.01122 28.57878 -48.40304 47.51414 99.26288 10.36568 0.00772 0.37846 0.06556 0.53608 0.21248 -0.00199 0.00626 0.00163 0.00629 -0.00062 -0.00180 0.00184 -0.00209 85.74321 -17.26467 32.31680 22.37479 1.50479 -17.46725 10.32367 41.75251 10.19762 -17.27141 16.95423 35.41946 3.69873 0.00276 0.35379 0.06128 0.50113 0.19863 -0.00186 0.00585 0.00152 0.00588 -0.00058 -0.00168 0.00172 -0.00196 80.15376 -16.13921 30.21013 20.91622 1.40669 -16.32860 9.65068 39.03074 9.53285 -16.14552 15.84901 33.11053 3.45762 0.00258 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 0.002433 0.001039 0.003135 0.001392 0.001254 0.000700 0.000626 0.000700 0.001511 0.000530 0.000424 0.000675 0.445373 -0.002809 -0.006201 0.002996 0.001295 -0.005147 -0.005683 -0.002319 -0.007973 0.002368 -0.008185 0.003487 0.001066 0.005044 -0.001068 -0.000638 -0.001913 -0.000854 -0.000611 -0.000378 -0.000304 -0.000383 -0.000648 -0.000259 -0.000212 -0.000294 0.070920 0.007647 0.005191 -0.005647 0.007953 -0.007813 -0.006607 -0.005860 -0.005957 -0.000067 0.001718 -0.004453 0.007453 -0.000961 -0.001365 -0.000401 -0.001222 -0.000538 -0.000643 -0.000322 -0.000323 -0.000317 -0.000863 -0.000271 -0.000213 -0.000381 -0.516292 -0.004839 0.001010 0.002651 -0.009247 0.012960 0.012290 0.008179 0.013930 -0.002301 0.006467 0.000966 -0.008520 -0.004083 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 -0.001241 -0.000737 -0.000166 -0.000094 0.000304 0.000143 -0.000045 -0.000171 0.000700 0.000183 -0.000056 -0.000302 -0.778451 0.006114 0.003334 0.006060 0.010858 -0.003679 0.001822 -0.004871 0.000533 0.007204 0.002296 0.004821 0.010545 -0.005579 0.001049 0.000959 0.002064 -0.000074 -0.000037 -0.000097 -0.000083 0.000091 -0.000131 -0.000155 -0.000052 0.000135 -0.168989 0.006160 0.001977 0.011462 0.000896 0.006548 0.006626 0.008437 -0.004804 -0.007755 -0.003590 -0.010860 -0.002580 -0.000582 -0.000031 -0.000361 0.000301 -0.000092 0.000042 0.000015 -0.000028 0.000233 -0.000042 -0.000037 0.000003 -0.000034 0.132760 0.008361 0.011304 0.006442 0.001656 -0.003776 0.007799 -0.005513 -0.007148 -0.008152 -0.012181 -0.004603 -0.003518 0.000264 -0.3471 -0.5416 0.7656 0.0952 0.7918 0.6033 0.933 -0.2823 0.2233 -0.0018 -0.0012 0.0031 -0.311 -0.212 0.524 -0.111 -0.076 0.187 -0.104 -0.071 0.175 1 B 11 0.3556 0.9346 -0.0064 -0.393 0.1558 0.9062 0.848 -0.3197 0.4227 -9.0E-4 -9.0E-4 0.0018 -0.489 -0.469 0.958 -0.174 -0.167 0.342 -0.163 -0.156 0.319 2 H 1 -0.2895 -0.6367 0.7147 -0.2303 0.7711 0.5936 0.9291 -0.0072 0.3699 -0.0023 -0.0016 0.004 -1.241 -0.871 2.112 -0.443 -0.311 0.753 -0.414 -0.29 0.704 3 H 1 0.0484 0.9629 0.2654 0.024 -0.2668 0.9635 0.9985 -0.0402 -0.036 -9.0E-4 -5.0E-4 0.0014 -0.119 -0.069 0.188 -0.042 -0.025 0.067 -0.04 -0.023 0.063 4 C 13 -0.1297 0.7527 -0.6455 -0.0894 0.6394 0.7636 0.9875 0.1567 -0.0156 -7.0E-4 -6.0E-4 0.0013 -0.027 -0.023 0.05 -0.01 -0.008 0.018 -0.009 -0.008 0.017 5 N 14 -0.1497 0.9305 -0.3344 0.0415 0.3438 0.9381 0.9879 0.1266 -0.09 -4.0E-4 -3.0E-4 7.0E-4 -0.055 -0.043 0.098 -0.019 -0.015 0.035 -0.018 -0.014 0.033 6 C 13 0.0952 0.5656 0.8192 -0.0106 0.8234 -0.5673 0.9954 -0.0453 -0.0844 -4.0E-4 -3.0E-4 6.0E-4 -0.047 -0.038 0.085 -0.017 -0.014 0.03 -0.016 -0.013 0.028 7 C 13 0.1426 0.7554 -0.6395 0.0484 0.64 0.7668 0.9886 -0.1403 0.0547 -6.0E-4 -1.0E-4 7.0E-4 -0.024 -0.004 0.028 -0.008 -0.002 0.01 -0.008 -0.001 0.009 8 N 14 -0.0061 0.2041 0.9789 -0.2882 0.937 -0.1972 0.9575 0.2834 -0.0531 -9.0E-4 -9.0E-4 0.0017 -0.465 -0.456 0.921 -0.166 -0.163 0.329 -0.155 -0.152 0.307 9 H 1 -0.0092 0.6721 0.7404 -0.2783 0.7094 -0.6475 0.9605 0.212 -0.1805 -3.0E-4 -3.0E-4 6.0E-4 -0.161 -0.158 0.32 -0.058 -0.057 0.114 -0.054 -0.053 0.107 10 H 1 0.117 0.6215 0.7746 0.0173 0.7786 -0.6273 0.993 -0.0868 -0.0803 -2.0E-4 -2.0E-4 4.0E-4 -0.117 -0.115 0.231 -0.042 -0.041 0.083 -0.039 -0.038 0.077 11 H 1 -0.1785 -0.2034 0.9627 0.2384 0.9403 0.2429 0.9546 -0.2729 0.1194 -4.0E-4 -4.0E-4 8.0E-4 -0.213 -0.202 0.415 -0.076 -0.072 0.148 -0.071 -0.068 0.138 12 H 1 0.1772 0.0118 0.9841 0.6021 0.7897 -0.1179 0.7785 -0.6134 -0.1328 -0.5451 -0.5425 1.0876 -73.15 -72.794 145.944 -26.102 -25.975 52.077 -24.4 -24.281 48.682 13 C 13 -0.491 -0.2213 0.8426 0.7666 -0.5691 0.2973 0.4137 0.792 0.4491 -0.0106 -0.005 0.0156 -1.426 -0.665 2.091 -0.509 -0.237 0.746 -0.476 -0.222 0.697 14 C 13 0.3258 -0.645 0.6912 0.929 0.0827 -0.3608 0.1756 0.7597 0.6262 -0.0086 -0.0067 0.0153 -4.592 -3.56 8.152 -1.639 -1.27 2.909 -1.532 -1.187 2.719 15 H 1 0.1349 0.8096 -0.5713 0.7365 -0.4677 -0.4887 0.6628 0.3549 0.6593 -0.0092 -0.0085 0.0176 -4.9 -4.513 9.412 -1.748 -1.61 3.359 -1.634 -1.505 3.14 16 H 1 0.0355 -0.1169 0.9925 0.805 -0.5852 -0.0977 0.5922 0.8024 0.0733 -0.0094 -0.0067 0.0161 -5.021 -3.579 8.6 -1.792 -1.277 3.069 -1.675 -1.194 2.869 17 H 1 0.6056 0.7947 -0.0412 0.7283 -0.5744 -0.3737 0.3207 -0.1963 0.9266 -0.0104 -0.0056 0.016 -1.398 -0.752 2.151 -0.499 -0.268 0.767 -0.466 -0.251 0.717 18 C 13 0.2585 0.8823 -0.3935 0.9222 -0.3466 -0.1714 0.2876 0.3186 0.9032 -0.0096 -0.0076 0.0171 -5.096 -4.054 9.15 -1.818 -1.447 3.265 -1.7 -1.352 3.052 19 H 1 0.6064 0.794 -0.0423 0.6343 -0.5151 -0.5765 0.4795 -0.3227 0.816 -0.0093 -0.006 0.0153 -4.954 -3.218 8.172 -1.768 -1.148 2.916 -1.653 -1.073 2.726 20 H 1 0.7942 0.5168 0.3197 -0.5786 0.8038 0.138 -0.1857 -0.2946 0.9374 -0.0096 -0.0076 0.0171 -5.101 -4.038 9.139 -1.82 -1.441 3.261 -1.701 -1.347 3.048 21 H 1 0.2007 0.5432 0.8153 0.7532 -0.6177 0.2261 0.6264 0.5687 -0.5331 -0.0096 -0.0059 0.0155 -1.294 -0.787 2.081 -0.462 -0.281 0.743 -0.432 -0.263 0.694 22 C 13 0.8528 0.2988 0.4282 -0.4956 0.7214 0.4836 -0.1644 -0.6247 0.7634 -0.0092 -0.008 0.0172 -4.9 -4.282 9.182 -1.748 -1.528 3.276 -1.634 -1.428 3.063 23 H 1 0.6382 0.1019 0.7631 -0.3073 0.9425 0.1311 0.7059 0.3182 -0.6328 -0.0087 -0.0067 0.0154 -4.658 -3.556 8.214 -1.662 -1.269 2.931 -1.554 -1.186 2.74 24 H 1 0.0967 0.1459 0.9846 0.8041 -0.5944 0.0091 0.5866 0.7908 -0.1748 -0.0093 -0.0068 0.0161 -4.959 -3.606 8.565 -1.77 -1.287 3.056 -1.654 -1.203 2.857 25 H 1 3.20780527e+00 1.25669780e+00 -5.90274341e-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 5 1 1 6 7 6 6 7 1 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 -0.000815995 -0.000291491 -0.000380604 -0.000004179 0.000538541 -0.000048134 0.000812313 -0.000423512 -0.000037855 -0.000862197 0.000108353 0.000613407 -0.000597484 -0.000514931 0.000303489 0.000484513 0.000290049 -0.000267820 0.000162422 -0.000045174 -0.000048847 0.000519327 0.000027918 -0.000283280 0.000085172 -0.000029022 0.000028604 0.000028133 -0.000029481 -0.000002817 0.000028734 0.000028875 -0.000036381 -0.000068166 0.000085959 0.000016818 -0.001406090 -0.001491601 0.002401124 0.000074046 -0.000184419 0.001053901 0.000376690 -0.000208405 -0.000858431 -0.000586997 0.000924597 -0.000376286 0.000085821 -0.000167139 -0.000152684 -0.000213414 0.000249045 -0.000777885 -0.000013504 0.000324288 -0.000061757 0.000218221 -0.000287899 0.000199354 -0.000361397 -0.000386663 0.000315509 -0.000766436 -0.000770536 -0.000455881 -0.001164308 0.000432723 -0.001937115 0.000760555 -0.000431297 -0.000300474 0.002545967 0.002647125 0.001043378 0.000678253 -0.000395902 0.000050666 0.002647125 0.000735716 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7549 0.7549 0.7548 0.7552 0.7548 0.7545 0.7547 0.7551 0.7550 0.7546 0.7545 0.7545 0.7545 0.7544 0.7544 0.7544 0.7544 0.7543 0.7544 0.7543 0.7544 0.7544 0.7544 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 open 1 1 1 -707.490792966007 -707.490801905770 -0.000008939763 -707.490802516364 -0.000000610594 -707.490802536464 -0.000000020100 -707.490802542729 -0.000000006264 -707.490802543351 -0.000000000622 -707.490802543531 -0.000000000180 -707.490802543556 -0.000000000026 -707.490802543560 -0.000000000003 -707.490802544 9 0.7543 5.184039861510e+02 -3.089334914408e+03 1.108073761598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729502 LenY= 1572665052 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. 0.7543 (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 B H H C N C C N H H H H C C H H H C H H H C H H H I 11 1 1 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00016 -0.00002 0.00001 0.00174 0.08710 0.00068 0.00182 0.00459 -0.00210 0.00012 0.00012 0.00018 0.19972 -0.02994 0.02485 0.00525 0.00516 -0.03044 0.00476 0.02469 0.00546 -0.03034 0.00632 0.02449 0.00391 0.00000 0.22484 -0.06964 0.03466 1.95167 28.14204 0.76909 2.04823 1.48432 -9.40734 0.53183 0.54858 0.79640 224.52774 -33.66063 111.09824 23.48327 23.04698 -34.22544 21.26770 110.37432 24.40763 -34.10744 28.24002 109.47578 17.49811 0.00042 0.08023 -0.02485 0.01237 0.69640 10.04178 0.27443 0.73086 0.52964 -3.35677 0.18977 0.19575 0.28418 80.11708 -12.01095 39.64262 8.37941 8.22374 -12.21249 7.58884 39.38430 8.70925 -12.17038 10.07674 39.06368 6.24376 0.00015 0.07500 -0.02323 0.01156 0.65101 9.38717 0.25654 0.68322 0.49512 -3.13795 0.17740 0.18299 0.26565 74.89439 -11.22798 37.05838 7.83317 7.68765 -11.41638 7.09414 36.81691 8.14151 -11.37702 9.41986 36.51719 5.83674 0.00014 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 0.002436 0.001016 0.001926 0.004811 -0.016701 -0.003500 -0.000512 0.000207 -0.015248 -0.002266 -0.000580 0.000332 -0.217534 -0.008766 -0.006389 0.007170 -0.007462 0.021770 0.010317 0.012825 0.006603 -0.010562 0.002888 -0.007994 -0.008496 0.002972 -0.001035 -0.000436 -0.001943 0.000378 0.058703 0.006311 0.002444 0.002192 0.052802 0.004090 0.001323 0.000540 0.674921 0.009735 0.008045 -0.002634 -0.006430 -0.009261 -0.002394 -0.003894 -0.005415 -0.004106 -0.006964 0.000299 -0.007257 -0.001359 -0.001401 -0.000580 0.000017 -0.005190 -0.042002 -0.002811 -0.001931 -0.002400 -0.037554 -0.001825 -0.000743 -0.000872 -0.457387 -0.000969 -0.001656 -0.004536 0.013892 -0.012510 -0.007923 -0.008931 -0.001188 0.014668 0.004075 0.007695 0.015754 -0.001612 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 0.001745 0.000965 0.001502 0.004728 0.057051 0.000292 0.002033 0.003392 0.045527 -0.000916 0.000603 0.001275 0.569587 -0.002816 -0.001960 -0.008930 -0.000438 0.001060 -0.009495 0.003277 -0.005240 0.001870 -0.002650 0.000775 0.000981 0.000580 0.001928 0.000913 0.003671 0.003186 -0.008221 0.001001 -0.000148 -0.000218 0.001887 0.000671 -0.000085 0.000196 0.101822 0.005766 0.003817 0.008697 0.004743 -0.003041 0.005403 -0.001740 -0.011550 -0.002590 -0.012965 -0.002492 0.000704 -0.000203 0.000699 0.000419 0.000994 -0.000286 -0.005355 -0.004371 -0.000943 -0.000669 0.003773 -0.002459 -0.000442 0.000128 0.208907 -0.012928 -0.008404 -0.004254 -0.006325 0.000941 -0.002049 0.000713 0.004243 0.012257 0.003141 0.008634 -0.003743 -0.000030 -0.3986 0.048 0.9158 -0.3062 0.9344 -0.1823 0.8645 0.3531 0.3578 -0.0022 -0.0017 0.0039 -0.377 -0.298 0.676 -0.135 -0.106 0.241 -0.126 -0.1 0.225 1 B 11 -0.4715 0.1644 0.8664 -0.2937 0.8971 -0.3301 0.8315 0.4101 0.3747 -0.001 -9.0E-4 0.0019 -0.532 -0.483 1.016 -0.19 -0.172 0.362 -0.178 -0.161 0.339 2 H 1 -0.6379 0.2605 0.7247 -0.0227 0.9343 -0.3558 0.7697 0.2434 0.5901 -0.0029 -0.0024 0.0052 -1.524 -1.258 2.783 -0.544 -0.449 0.993 -0.508 -0.42 0.928 3 H 1 -0.3654 0.2841 0.8865 -0.3876 0.8194 -0.4224 0.8463 0.4979 0.1893 -0.0066 -0.0017 0.0083 -0.885 -0.23 1.115 -0.316 -0.082 0.398 -0.295 -0.077 0.372 4 C 13 0.7668 -0.3759 0.5203 -0.4322 0.2969 0.8515 0.4746 0.8778 -0.0652 -0.0502 -0.0397 0.0899 -1.938 -1.531 3.469 -0.692 -0.546 1.238 -0.646 -0.511 1.157 5 N 14 -0.521 0.3145 0.7935 0.8535 0.2016 0.4805 -0.0089 0.9276 -0.3735 -0.0052 -0.0029 0.0081 -0.698 -0.385 1.083 -0.249 -0.137 0.386 -0.233 -0.128 0.361 6 C 13 -0.2952 0.3121 0.903 0.8482 -0.3493 0.398 0.4397 0.8835 -0.1616 -0.0022 -0.0014 0.0036 -0.296 -0.19 0.487 -0.106 -0.068 0.174 -0.099 -0.064 0.162 7 C 13 -0.4402 0.4196 0.7938 0.6727 -0.4314 0.6011 0.5947 0.7986 -0.0923 -0.0026 -0.0022 0.0048 -0.102 -0.083 0.185 -0.036 -0.03 0.066 -0.034 -0.028 0.062 8 N 14 0.8939 -0.4483 0.0091 -0.0248 -0.0292 0.9993 0.4477 0.8934 0.0372 -0.0381 -0.0377 0.0758 -20.307 -20.121 40.428 -7.246 -7.18 14.426 -6.774 -6.711 13.485 9 H 1 -0.5361 0.2163 0.816 0.8315 0.3022 0.4661 -0.1457 0.9284 -0.3419 -0.0029 -0.0022 0.0051 -1.556 -1.186 2.742 -0.555 -0.423 0.979 -0.519 -0.396 0.915 10 H 1 -0.3415 0.2776 0.8979 0.9001 -0.1784 0.3975 0.2705 0.944 -0.189 -8.0E-4 -7.0E-4 0.0016 -0.452 -0.394 0.845 -0.161 -0.14 0.302 -0.151 -0.131 0.282 11 H 1 -0.455 0.3224 0.8301 -0.579 0.6011 -0.5509 0.6766 0.7313 0.0868 -9.0E-4 -8.0E-4 0.0017 -0.496 -0.429 0.926 -0.177 -0.153 0.33 -0.166 -0.143 0.309 12 H 1 0.8477 -0.34 -0.4073 0.3076 -0.3105 0.8994 0.4322 0.8877 0.1586 -0.4949 -0.4947 0.9896 -66.413 -66.38 132.793 -23.698 -23.686 47.384 -22.153 -22.142 44.295 13 C 13 0.709 -0.2811 -0.6467 0.6777 0.5252 0.5147 -0.195 0.8032 -0.5629 -0.0129 -0.0066 0.0195 -1.732 -0.881 2.614 -0.618 -0.315 0.933 -0.578 -0.294 0.872 14 C 13 0.7365 -0.2282 -0.6368 0.652 0.4902 0.5784 -0.1802 0.8412 -0.5098 -0.0091 -0.0045 0.0136 -4.846 -2.389 7.234 -1.729 -0.852 2.581 -1.616 -0.797 2.413 15 H 1 -0.5456 -0.2151 0.81 0.2782 0.8652 0.4172 0.7905 -0.453 0.4122 -0.0093 -0.0076 0.0168 -4.943 -4.032 8.975 -1.764 -1.439 3.202 -1.649 -1.345 2.994 16 H 1 0.7211 -0.6159 -0.3172 0.6659 0.7425 0.0721 0.1911 -0.2632 0.9456 -0.0092 -0.0074 0.0166 -4.895 -3.968 8.863 -1.747 -1.416 3.163 -1.633 -1.324 2.956 17 H 1 0.0919 -0.2635 0.9603 -0.007 0.9641 0.2653 0.9957 0.0311 -0.0867 -0.0131 -0.009 0.0221 -1.752 -1.209 2.961 -0.625 -0.431 1.057 -0.585 -0.403 0.988 18 C 13 -0.3429 -0.1929 0.9193 0.3724 0.8706 0.3216 0.8624 -0.4527 0.2267 -0.0095 -0.0072 0.0167 -5.073 -3.848 8.922 -1.81 -1.373 3.183 -1.692 -1.284 2.976 19 H 1 0.1056 -0.194 0.9753 -0.1633 0.9641 0.2095 0.9809 0.1814 -0.0702 -0.0093 -0.0043 0.0136 -4.941 -2.291 7.232 -1.763 -0.818 2.581 -1.648 -0.764 2.412 20 H 1 0.5366 -0.1685 0.8268 0.3333 0.9425 -0.0242 0.7752 -0.2885 -0.5619 -0.0095 -0.0074 0.0169 -5.094 -3.936 9.031 -1.818 -1.405 3.222 -1.699 -1.313 3.012 21 H 1 0.7355 -0.5925 0.3286 0.6758 0.6759 -0.2939 -0.048 0.4383 0.8976 -0.0132 -0.0076 0.0208 -1.775 -1.015 2.79 -0.633 -0.362 0.996 -0.592 -0.339 0.931 22 C 13 0.7025 -0.1308 0.6996 0.2107 0.9771 -0.0288 -0.6798 0.1676 0.714 -0.0095 -0.0076 0.0172 -5.085 -4.07 9.155 -1.814 -1.452 3.267 -1.696 -1.358 3.054 23 H 1 0.8809 -0.3558 0.312 0.4669 0.7613 -0.4499 -0.0774 0.542 0.8368 -0.0092 -0.0043 0.0135 -4.903 -2.309 7.212 -1.75 -0.824 2.574 -1.636 -0.77 2.406 24 H 1 0.8033 -0.5853 -0.11 0.5952 0.7957 0.1122 0.0218 -0.1556 0.9876 -0.0093 -0.0071 0.0164 -4.966 -3.762 8.728 -1.772 -1.342 3.115 -1.657 -1.255 2.911 25 H 1 PT21230.400S 2024-09-21T19:19:53.000 -14.54153 -14.53206 -10.38825 -10.37388 -10.37259 -10.31997 -10.30805 -10.29679 -10.29060 -6.89222 -6.82264 -4.91045 -4.90164 -4.90144 -1.94468 -1.94201 -1.94181 -1.93430 -1.93429 -1.17406 -1.03311 -0.91133 -0.89598 -0.79337 -0.78521 -0.78204 -0.74819 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1.45033 1.51091 1.54779 1.55114 1.56765 1.58138 1.58407 1.61413 1.61793 1.62850 1.64724 1.65451 1.65837 1.67075 1.71863 1.77300 1.78485 1.80473 1.81233 1.81314 1.82094 1.85730 1.86352 1.87240 1.87909 1.88544 1.90877 1.91388 1.92405 1.94011 1.94124 1.97122 1.98025 1.98243 1.99607 1.99851 2.00923 2.03598 2.06066 2.09641 2.10876 2.13638 2.19378 2.20006 2.23308 2.24745 2.25887 2.26171 2.27087 2.27720 2.31141 2.39600 2.41900 2.43857 2.45027 2.45218 2.45978 2.52642 2.53862 2.55647 2.61216 2.61738 2.62165 2.64952 2.66982 2.71231 2.72980 2.74819 2.77680 2.79544 2.81244 2.82392 2.90667 2.93591 2.97334 2.98707 2.99031 2.99307 3.00274 3.01157 3.02792 3.10331 3.13948 3.15075 3.17480 3.40160 3.61635 3.69553 18.92118 19.02073 19.11170 56.76447 -14.54150 -14.53091 -10.38826 -10.37386 -10.37258 -10.30908 -10.30871 -10.29746 -10.29127 -6.89222 -6.82263 -4.91045 -4.90164 -4.90144 -1.94467 -1.94201 -1.94180 -1.93429 -1.93429 -1.17337 -1.03176 -0.89654 -0.89171 -0.79031 -0.78234 -0.77968 -0.74753 -0.73189 -0.68756 -0.61939 -0.60711 -0.58209 -0.57140 -0.57077 -0.56011 -0.53282 -0.52974 -0.52000 -0.47518 -0.46616 -0.45452 -0.43684 -0.43129 -0.42974 -0.42705 -0.38987 -0.37808 -0.32210 -0.28390 -0.28043 0.00545 0.04675 0.07125 0.10513 0.12621 0.14630 0.15858 0.16695 0.18115 0.18955 0.19637 0.20292 0.20587 0.22015 0.22883 0.23410 0.23592 0.25111 0.25950 0.26958 0.27980 0.28896 0.29267 0.31493 0.34631 0.34709 0.35792 0.38972 0.39896 0.40780 0.42683 0.43249 0.45734 0.46944 0.47488 0.49364 0.50471 0.51251 0.52267 0.53126 0.53471 0.55026 0.55160 0.57266 0.58502 0.58763 0.59543 0.60704 0.61908 0.63634 0.64419 0.66419 0.68197 0.69024 0.69405 0.70869 0.71105 0.71842 0.73282 0.73558 0.74789 0.75711 0.75893 0.76509 0.77021 0.78268 0.79738 0.79778 0.80851 0.81267 0.81856 0.83097 0.84792 0.85706 0.86570 0.87882 0.90465 0.91740 0.92955 0.93549 0.99720 1.01683 1.03351 1.07584 1.08439 1.11209 1.12736 1.14004 1.18282 1.21705 1.22249 1.23773 1.24603 1.25313 1.30085 1.34979 1.35236 1.37926 1.40887 1.45072 1.51107 1.54865 1.55321 1.57314 1.58538 1.58983 1.61716 1.61907 1.63243 1.65611 1.66257 1.66492 1.67689 1.71915 1.77477 1.78682 1.80529 1.82120 1.82993 1.83234 1.85979 1.86703 1.87538 1.88475 1.89301 1.91153 1.91672 1.92639 1.94277 1.94531 1.97152 1.98226 1.98431 1.99650 1.99942 2.01466 2.03634 2.06155 2.09669 2.10904 2.13781 2.19852 2.21660 2.23489 2.25210 2.26424 2.27469 2.27530 2.29037 2.31233 2.39661 2.41942 2.43926 2.45285 2.45472 2.46395 2.52793 2.53951 2.55721 2.62210 2.62796 2.63217 2.65354 2.67024 2.71496 2.73274 2.74866 2.77739 2.80231 2.81386 2.82446 2.90694 2.93674 2.97941 2.98755 2.99215 3.00054 3.00349 3.01435 3.03049 3.10444 3.14280 3.15390 3.17606 3.40241 3.61729 3.69653 18.92119 19.02074 19.11170 56.76447 2-A. -2.32445957e+00 2.08064446e+00 -6.47288215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9082 5.2885 -1.6452 8.0982 -90.1366 -70.3798 -95.4137 4.3187 0.4084 -2.2906 -4.8266 14.9302 -10.1037 4.3187 0.4084 -2.2906 51.4983 43.2119 -26.7938 29.4853 -1.2375 -13.1500 21.4345 -13.1614 -16.1352 8.1534 -2252.7741 -1386.4627 -481.2402 -61.8954 -21.4777 -23.5273 -33.6692 -42.1676 -1.7287 -614.8800 -450.9190 -358.4510 -10.0402 14.6042 -31.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -707.4908025 0.754348 0. 0.750015 4.328E-9 1.118E-5 9.5807661,-6.8838482,-2.6969179,-2.9229685,-5.2649165,-0.2698994 C01 [X(C7H15B1I1N2)] 0.7799358 0.7657033 -2.9927536 -0.000011291 -0.000023174 -0.000018263 -0.000000693 0.000003004 0.000002784 0.000002115 -0.000000899 0.000004328 0.000028073 -0.000004900 0.000030466 0.000008981 -0.000010092 0.000007257 0.000019638 0.000007989 -0.000009021 -0.000006214 0.000003357 -0.000026194 -0.000055575 0.000005638 0.000000412 0.000016124 -0.000000587 0.000003459 -0.000003010 -0.000005874 -0.000002403 -0.000000958 -0.000001058 -0.000003750 -0.000001411 0.000005281 -0.000003935 -0.000002181 -0.000007481 -0.000005457 -0.000021647 -0.000010315 0.000002388 0.000009272 0.000007878 0.000001905 0.000008901 -0.000000729 -0.000011674 0.000002926 0.000006669 0.000007135 0.000006078 -0.000014028 0.000005864 -0.000002922 0.000002528 0.000000762 0.000002615 0.000008121 0.000002534 -0.000000256 0.000004657 0.000000465 0.000006321 0.000007661 -0.000001651 -0.000003321 0.000003358 -0.000005009 0.000000388 -0.000001722 0.000001169 -0.000002015 0.000003471 0.000008489 0.000000062 0.000011248 0.000007939 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.2167,.5172,2.3723;2.2511,.522,3.0145;.4744,1.4558,2.5835;1.5436,.3867,.8143;.7381,.6238,-.231;1.3675,.343,-1.4226;2.6238,-.0697,-1.107;2.7012,-.0253,.2694;-.2492,.9029,-.1217;.8801,.4621,-2.3849;3.4519,-.3801,-1.7356;3.4961,-.2893,.839;-2.2625,1.1418,-.0673;-2.4219,1.6459,1.3319;-3.4951,1.7973,1.5697;-2.0254,.9312,2.0696;-1.922,2.6155,1.4815;-2.3996,2.1168,-1.196;-2.0118,1.7122,-2.1453;-3.4656,2.3664,-1.3757;-1.8871,3.0686,-.9831;-2.5475,-.3044,-.3294;-2.0894,-.9502,.4371;-3.6389,-.5003,-.3034;-2.1923,-.6251,-1.3221;.0763,-1.411,2.8868; Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 72 C1[X(C7H15BIN2)] 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 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.2167,.5172,2.3723;2.2511,.522,3.0145;.4744,1.4558,2.5835;1.5436,.3867,.8143;.7381,.6238,-.231;1.3675,.343,-1.4226;2.6238,-.0697,-1.107;2.7012,-.0253,.2694;-.2492,.9029,-.1217;.8801,.4621,-2.3849;3.4519,-.3801,-1.7356;3.4961,-.2893,.839;-2.2625,1.1418,-.0673;-2.4219,1.6459,1.3319;-3.4951,1.7973,1.5697;-2.0254,.9312,2.0696;-1.922,2.6155,1.4815;-2.3996,2.1168,-1.196;-2.0118,1.7122,-2.1453;-3.4656,2.3664,-1.3757;-1.8871,3.0686,-.9831;-2.5475,-.3044,-.3294;-2.0894,-.9502,.4371;-3.6389,-.5003,-.3034;-2.1923,-.6251,-1.3221;.0763,-1.411,2.8868; 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 11 1 1 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_tBuI_p.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 1 1 1 1 3 4 4 5 5 6 6 7 7 8 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 26 16 5 8 6 9 7 10 8 11 12 14 18 22 15 16 17 19 20 21 23 24 25 1.2175 1.2151 1.5973 2.2985 2.6055 1.3408 1.3442 1.3766 1.0318 1.3595 1.0852 1.3792 1.085 1.0129 1.4958 1.4978 1.4972 1.1096 1.101 1.1011 1.1024 1.1095 1.1017 1.102 1.1092 1.102 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 2 2 2 3 3 4 1 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 18 13 13 13 15 15 16 3 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 14 14 14 14 14 14 16 18 18 18 18 18 18 22 22 22 22 22 22 3 4 26 4 26 26 16 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 115.1102 109.9342 107.8629 110.9545 107.8169 104.5529 113.35 128.5408 126.6364 104.8043 111.3519 122.6905 125.7607 106.4669 122.674 130.8583 105.8902 131.1152 122.9939 111.4755 121.8525 126.6428 118.4107 117.9691 118.6515 110.4583 111.6905 112.052 107.0525 106.8509 108.4913 110.2994 112.1962 110.883 111.9729 106.3286 108.6532 106.4882 111.4204 110.724 112.1721 106.8123 108.7864 106.6691 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 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 2 4 26 2 2 3 3 26 26 1 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 17 1 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 3 3 3 4 4 4 4 4 4 16 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 16 16 16 16 16 16 5 8 5 8 5 8 14 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 3 3 3 -154.7265 79.6356 -34.2995 -164.4765 17.3313 -35.9951 145.8127 79.9762 -98.2159 -122.8812 -177.4117 -2.2432 1.0879 176.2564 177.5728 -0.583 -0.9647 -179.1205 -0.8158 179.489 -175.8044 4.5004 0.19 -179.5049 179.8508 0.1559 0.489 178.5367 -179.7851 -1.7374 77.2302 -163.7426 -41.7781 -77.5228 41.5043 163.4689 165.095 -76.1763 42.6073 -40.326 78.4027 -162.8137 -45.126 73.5999 -167.3638 160.1827 -81.0914 37.9449 91.4374 -147.5341 -32.5544 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. 0.00102 0.00159 0.00185 0.00201 0.00241 0.00606 0.00618 0.00902 0.01057 0.01090 0.01166 0.01321 0.02069 0.02598 0.03402 0.04193 0.04491 0.05106 0.05271 0.05491 0.05581 0.05615 0.05714 0.05809 0.07284 0.08279 0.08725 0.08957 0.09878 0.10516 0.10871 0.11407 0.11659 0.11770 0.12095 0.12358 0.13091 0.13541 0.13774 0.14299 0.15206 0.16537 0.18386 0.18723 0.21463 0.22098 0.22684 0.23277 0.24150 0.26439 0.31115 0.31436 0.31754 0.32954 0.33018 0.33821 0.34009 0.34135 0.34307 0.34445 0.34922 0.35499 0.36981 0.38350 0.38486 0.38569 0.43396 0.46511 0.47972 0.48404 0.59390 0.65614 Angle between quadratic step and forces= 77.24 degrees. 1 2 0.00075990 0.00000045 0.00000040 0.00000001 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 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 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 2.30066 2.29620 3.01845 4.34355 4.92367 2.53380 2.54009 2.60134 1.94984 2.56910 2.05076 2.60634 2.05040 1.91410 2.82666 2.83036 2.82921 2.09677 2.08068 2.08075 2.08315 2.09659 2.08194 2.08255 2.09605 2.08257 2.00905 1.91871 1.88256 1.93652 1.88176 1.82479 1.97833 2.24346 2.21022 1.82918 1.94346 2.14135 2.19494 1.85820 2.14106 2.28391 1.84813 2.28839 2.14665 1.94561 2.12673 2.21033 2.06666 2.05895 2.07086 1.92786 1.94937 1.95568 1.86842 1.86490 1.89353 1.92509 1.95819 1.93527 1.95430 1.85578 1.89636 1.85857 1.94465 1.93250 1.95777 1.86423 1.89868 1.86173 -2.70049 1.38990 -0.59864 -2.87066 0.30249 -0.62823 2.54491 1.39585 -1.71419 -2.14468 -3.09642 -0.03915 0.01899 3.07625 3.09923 -0.01018 -0.01684 -3.12624 -0.01424 3.13267 -3.06837 0.07855 0.00332 -3.13295 3.13899 0.00272 0.00853 3.11605 -3.13784 -0.03032 1.34792 -2.85785 -0.72916 -1.35303 0.72439 2.85307 2.88145 -1.32953 0.74364 -0.70382 1.36839 -2.84164 -0.78760 1.28456 -2.92105 2.79572 -1.41531 0.66226 1.59588 -2.57496 -0.56818 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 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-0.00004 0.00003 0.00001 0.00008 -0.00001 -0.00005 0.00000 0.00001 0.00013 0.00011 -0.00013 0.00002 0.00009 -0.00005 -0.00005 -0.00017 0.00004 0.00006 -0.00002 0.00005 0.00001 -0.00014 -0.00002 0.00008 -0.00000 -0.00004 -0.00003 0.00000 -0.00011 0.00019 -0.00019 -0.00031 -0.00077 -0.00068 -0.00114 -0.00061 -0.00106 -0.00046 -0.00052 -0.00012 -0.00014 0.00026 0.00051 0.00001 0.00014 -0.00036 0.00009 -0.00015 -0.00033 -0.00057 0.00000 -0.00008 0.00027 0.00019 -0.00009 0.00044 -0.00002 0.00052 0.00039 0.00049 0.00035 0.00002 0.00013 -0.00001 0.00110 0.00122 0.00107 0.00144 0.00156 0.00141 0.00019 0.00018 0.00024 -0.00015 -0.00016 -0.00010 0.00035 0.00047 0.00044 2.30068 2.29623 3.01844 4.34328 4.92503 2.53380 2.54003 2.60134 1.94980 2.56907 2.05077 2.60638 2.05040 1.91410 2.82665 2.83033 2.82917 2.09674 2.08067 2.08078 2.08313 2.09659 2.08197 2.08254 2.09605 2.08254 2.00887 1.91869 1.88264 1.93638 1.88168 1.82521 1.97768 2.24338 2.21039 1.82910 1.94352 2.14135 2.19491 1.85818 2.14106 2.28393 1.84809 2.28842 2.14666 1.94569 2.12672 2.21028 2.06666 2.05896 2.07098 1.92798 1.94924 1.95570 1.86851 1.86485 1.89348 1.92492 1.95823 1.93533 1.95428 1.85583 1.89636 1.85843 1.94463 1.93258 1.95777 1.86419 1.89865 1.86173 -2.70060 1.39010 -0.59883 -2.87097 0.30172 -0.62892 2.54377 1.39524 -1.71525 -2.14515 -3.09694 -0.03927 0.01885 3.07652 3.09974 -0.01017 -0.01670 -3.12660 -0.01415 3.13252 -3.06870 0.07798 0.00332 -3.13303 3.13926 0.00291 0.00844 3.11650 -3.13786 -0.02981 1.34831 -2.85735 -0.72881 -1.35301 0.72452 2.85306 2.88255 -1.32830 0.74471 -0.70238 1.36995 -2.84022 -0.78741 1.28474 -2.92081 2.79557 -1.41547 0.66217 1.59623 -2.57449 -0.56774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.003879 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.853501e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 253 A 241 A 241 422 253 51 50 755.3860369898 26 26 26 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 -0.0196728742 0.000000 1.217456 0.000000 1.215098 2.052852 0.000000 1.597294 2.315071 2.327235 0.000000 2.649155 3.582291 2.946711 1.340827 0.000000 3.801961 4.527761 4.252615 2.244285 1.376570 0.000000 3.798668 4.180335 4.534992 2.250871 2.191845 1.359510 0.000000 2.630687 2.835091 3.536551 1.344159 2.127349 2.185694 1.379213 0.000000 2.918596 4.028946 2.854380 2.087316 1.031811 2.149348 3.189205 3.117634 0.000000 4.769477 5.571038 5.083009 3.268168 2.164625 1.085216 2.226275 3.255612 2.567473 0.000000 4.761972 4.981864 5.557895 3.275918 3.261350 2.228346 1.085024 2.170097 4.236639 2.782937 0.000000 2.863060 2.634578 3.901141 2.066338 3.096002 3.169459 2.143765 1.012900 4.046192 4.219137 2.576556 0.000000 4.295009 5.500354 3.823095 3.979151 3.049322 3.956199 5.140449 5.110148 2.028077 3.963485 6.144363 6.002529 0.000000 3.949210 5.092261 3.160918 4.192706 3.670547 4.862569 5.860935 5.492564 2.717637 5.110748 6.929346 6.245848 1.495801 0.000000 4.948133 6.060702 4.111133 5.286634 4.747531 5.891802 6.934738 6.588359 3.767772 6.046822 7.995381 7.332389 2.151456 1.109563 0.000000 3.282479 4.398718 2.605493 3.822321 3.608920 4.904441 5.719063 5.147506 2.820906 5.339027 6.797064 5.787147 2.160353 1.101047 1.777623 0.000000 3.879221 4.914043 2.881397 4.174126 3.738403 4.941565 5.880032 5.460522 2.881234 5.238160 6.942782 6.181143 2.164842 1.101086 1.775340 1.787096 0.000000 5.326321 6.473051 4.793909 4.752199 3.606263 4.169965 5.479329 5.723107 2.692892 3.861108 6.384777 6.685004 1.497762 2.571494 2.991863 3.494288 2.765094 0.000000 5.679801 6.797905 5.348654 4.812147 3.522866 3.717037 5.073632 5.573284 2.802902 3.159648 5.864904 6.576326 2.169320 3.501901 4.001028 4.286654 3.738626 1.102354 0.000000 6.276253 7.440134 5.659324 5.814396 4.692289 5.239748 6.564091 6.815836 3.749550 4.850800 7.451452 7.773164 2.158444 2.989880 2.999994 4.000508 3.256986 1.109467 1.770253 0.000000 5.234762 6.292133 4.571538 4.710977 3.665280 4.267851 5.496590 5.673940 2.848672 4.051731 6.400369 6.601084 2.166079 2.769346 3.273910 3.729197 2.506144 1.101716 1.790486 1.771589 0.000000 4.705728 5.906821 4.551377 4.303780 3.415568 4.115974 5.234689 5.290108 2.604331 4.069563 6.162433 6.155485 1.497153 2.565047 2.986880 2.748523 3.492342 2.575871 2.766045 3.011798 3.498619 0.000000 4.102296 5.258282 4.119313 3.889453 3.304281 4.132882 5.037202 4.881925 2.670628 4.333173 5.979216 5.638744 2.158956 2.766093 3.287482 2.491741 3.719317 3.488546 3.709866 4.022481 4.267160 1.102040 0.000000 5.636706 6.837061 5.392595 5.375351 4.519613 5.198833 6.328731 6.383645 3.673125 5.067630 7.234987 7.228949 2.155695 2.960035 2.967857 3.206824 3.980223 3.030198 3.306858 3.065648 4.033340 1.109181 1.775353 0.000000 5.155149 6.313908 5.166735 4.420958 3.367084 3.690431 4.852798 5.180642 2.747920 3.428025 5.664606 6.094324 2.168252 3.500576 3.990931 3.735452 4.293566 2.752578 2.484530 3.251632 3.721685 1.102048 1.791993 1.773711 0.000000 2.298508 2.912398 2.910108 3.111196 3.781403 4.828512 4.923289 3.957407 3.809343 5.652032 5.815804 4.140824 4.551239 4.243074 4.978230 3.251290 4.709693 5.936735 6.279818 6.706917 6.236828 4.295681 3.302050 4.980941 4.845562 0.000000 C7H15BIN2(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 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:.9998,.5971,1.4275;1.8918,1.2269,1.966;.3597,-.1248,2.1662;.0393,1.5901,.6259;-1.1898,1.3559,.1439;-1.6757,2.4465,-.5412;-.7159,3.4066,-.4679;.3175,2.8528,.2584;-1.6536,.4376,.2226;-2.6523,2.4536,-1.0145;-.6866,4.4176,-.8608;1.202,3.2923,.483;-2.5495,-1.3707,.0214;-1.8386,-2.1288,1.0973;-2.1733,-3.1865,1.1123;-.7493,-2.137,.9375;-2.0418,-1.7155,2.0974;-3.9644,-.9445,.2657;-4.3009,-.1836,-.4574;-4.6596,-1.8029,.1615;-4.1058,-.5495,1.2844;-2.0903,-1.5593,-1.3911;-.9914,-1.5232,-1.4653;-2.4055,-2.5502,-1.7773;-2.517,-.8046,-2.0714;1.9502,-.7233,-.1962; 0.6873355 0.4561354 0.3099517 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -707.490802543562 -707.490802544 1 0.7543 5.184039858157e+02 -3.089334917660e+03 1.108073765186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729502 LenY= 1572665052 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. 0.7543 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 7819 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= 78 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= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.38D-14 1.23D-09 XBig12= 1.26D+02 3.46D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.38D-14 1.23D-09 XBig12= 1.04D+01 4.72D-01. 78 vectors produced by pass 2 Test12= 2.38D-14 1.23D-09 XBig12= 2.47D-01 8.15D-02. 78 vectors produced by pass 3 Test12= 2.38D-14 1.23D-09 XBig12= 2.91D-03 6.61D-03. 78 vectors produced by pass 4 Test12= 2.38D-14 1.23D-09 XBig12= 2.80D-05 5.90D-04. 78 vectors produced by pass 5 Test12= 2.38D-14 1.23D-09 XBig12= 2.79D-07 5.85D-05. 78 vectors produced by pass 6 Test12= 2.38D-14 1.23D-09 XBig12= 2.34D-09 5.93D-06. 36 vectors produced by pass 7 Test12= 2.38D-14 1.23D-09 XBig12= 1.86D-11 4.98D-07. 5 vectors produced by pass 8 Test12= 2.38D-14 1.23D-09 XBig12= 1.68D-13 3.53D-08. 3 vectors produced by pass 9 Test12= 2.38D-14 1.23D-09 XBig12= 1.65D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.84 Bohr**3. 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0.450872e+01 0.654053 1.506013 4 0.383826e+01 0.584134 1.345019 5 0.332433e+01 0.521705 1.201270 6 0.289761e+01 0.462040 1.063886 7 0.247838e+01 0.394168 0.907607 8 0.233717e+01 0.368690 0.848941 9 0.191706e+01 0.282636 0.650793 10 0.178366e+01 0.251313 0.578670 11 0.172504e+01 0.236799 0.545250 12 0.144004e+01 0.158376 0.364673 13 0.136582e+01 0.135392 0.311753 14 0.125808e+01 0.099708 0.229587 15 0.118007e+01 0.071909 0.165576 16 0.117637e+01 0.070544 0.162434 17 0.111937e+01 0.048972 0.112762 0.200000e+01 0.301030 0.693147 0.169592e+09 8.229404 18.948904 0.278413e+07 6.444690 14.839446 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9082 5.2885 -1.6452 8.0982 -90.1366 -70.3798 -95.4137 4.3187 0.4084 -2.2906 -4.8266 14.9302 -10.1037 4.3187 0.4084 -2.2906 51.4983 43.2119 -26.7938 29.4853 -1.2375 -13.1500 21.4345 -13.1614 -16.1352 8.1534 -2252.7742 -1386.4627 -481.2402 -61.8954 -21.4777 -23.5273 -33.6692 -42.1676 -1.7287 -614.8800 -450.9190 -358.4510 -10.0402 14.6042 -31.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -707.4908025 0.754348 0. 0.750015 1.111E-9 1.118E-5 0.2166118 0.231339 -707.2594636 -707.2585194 -707.3200326 9.5807684,-6.8838477,-2.6969207,-2.9229682,-5.2649156,-0.2698988 C01 [X(C7H15B1I1N2)] 0.7799359 0.7657032 -2.9927534 0.4304795 0.2124113 -0.0410981 0.2400543 0.6172267 -0.1375632 -0.0373499 -0.0693111 0.3204607 -0.3659632 -0.1075867 -0.1124978 -0.0629727 -0.1445863 0.0074431 -0.0337603 0.0042943 -0.1758649 -0.1495756 0.075341 0.0394853 0.0455904 -0.3377074 -0.0050584 0.0190063 0.0415769 -0.1478757 0.4385649 -0.0891473 -0.064238 -0.1249548 0.0531769 -0.0987265 -0.0733963 -0.2249806 0.5029424 -0.7941749 0.2458058 -0.1785742 0.20226 -0.2340956 0.1130051 0.1490545 -0.0035917 -0.3482675 0.1107873 -0.1306192 0.038045 -0.0811495 -0.0326115 -0.0215238 -0.2332405 0.1276447 -0.0142825 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0.000003003 0.000002783 0.000002116 -0.000000899 0.000004329 0.000028066 -0.000004899 0.000030462 0.000008984 -0.000010095 0.000007303 0.000019638 0.000007993 -0.000009012 -0.000006183 0.000003345 -0.000026198 -0.000055598 0.000005648 0.000000426 0.000016131 -0.000000587 0.000003453 -0.000003019 -0.000005870 -0.000002426 -0.000000961 -0.000001060 -0.000003750 -0.000001414 0.000005281 -0.000003939 -0.000002183 -0.000007490 -0.000005457 -0.000021642 -0.000010321 0.000002384 0.000009276 0.000007877 0.000001904 0.000008898 -0.000000724 -0.000011678 0.000002927 0.000006670 0.000007136 0.000006073 -0.000014034 0.000005867 -0.000002925 0.000002530 0.000000765 0.000002621 0.000008119 0.000002533 -0.000000256 0.000004658 0.000000464 0.000006313 0.000007669 -0.000001643 -0.000003324 0.000003362 -0.000005014 0.000000396 -0.000001722 0.000001169 -0.000002016 0.000003472 0.000008491 0.000000060 0.000011247 0.000007940 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.2167,.5172,2.3723;2.2511,.522,3.0145;.4744,1.4558,2.5835;1.5436,.3867,.8143;.7381,.6238,-.231;1.3675,.343,-1.4226;2.6238,-.0697,-1.107;2.7012,-.0253,.2694;-.2492,.9029,-.1217;.8801,.4621,-2.3849;3.4519,-.3801,-1.7356;3.4961,-.2893,.839;-2.2625,1.1418,-.0673;-2.4219,1.6459,1.3319;-3.4951,1.7973,1.5697;-2.0254,.9312,2.0696;-1.922,2.6155,1.4815;-2.3996,2.1168,-1.196;-2.0118,1.7122,-2.1453;-3.4656,2.3664,-1.3757;-1.8871,3.0686,-.9831;-2.5475,-.3044,-.3294;-2.0894,-.9502,.4371;-3.6389,-.5003,-.3034;-2.1923,-.6251,-1.3221;.0763,-1.411,2.8868; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C7H15BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:1.2167,.5172,2.3723;2.2511,.522,3.0145;.4744,1.4558,2.5835;1.5436,.3867,.8143;.7381,.6238,-.231;1.3675,.343,-1.4226;2.6238,-.0697,-1.107;2.7012,-.0253,.2694;-.2492,.9029,-.1217;.8801,.4621,-2.3849;3.4519,-.3801,-1.7356;3.4961,-.2893,.839;-2.2625,1.1418,-.0673;-2.4219,1.6459,1.3319;-3.4951,1.7973,1.5697;-2.0254,.9312,2.0696;-1.922,2.6155,1.4815;-2.3996,2.1168,-1.196;-2.0118,1.7122,-2.1453;-3.4656,2.3664,-1.3757;-1.8871,3.0686,-.9831;-2.5475,-.3044,-.3294;-2.0894,-.9502,.4371;-3.6389,-.5003,-.3034;-2.1923,-.6251,-1.3221;.0763,-1.411,2.8868; chk=72_tBuI_p.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 11 1 1 12 14 12 12 14 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 0 2 0 0 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 570 A 570 874 644 51 50 755.3860369898 26 26 26 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 -0.0196728742 0.000000 1.217456 0.000000 1.215098 2.052852 0.000000 1.597294 2.315071 2.327235 0.000000 2.649155 3.582291 2.946711 1.340827 0.000000 3.801961 4.527761 4.252615 2.244285 1.376570 0.000000 3.798668 4.180335 4.534992 2.250871 2.191845 1.359510 0.000000 2.630687 2.835091 3.536551 1.344159 2.127349 2.185694 1.379213 0.000000 2.918596 4.028946 2.854380 2.087316 1.031811 2.149348 3.189205 3.117634 0.000000 4.769477 5.571038 5.083009 3.268168 2.164625 1.085216 2.226275 3.255612 2.567473 0.000000 4.761972 4.981864 5.557895 3.275918 3.261350 2.228346 1.085024 2.170097 4.236639 2.782937 0.000000 2.863060 2.634578 3.901141 2.066338 3.096002 3.169459 2.143765 1.012900 4.046192 4.219137 2.576556 0.000000 4.295009 5.500354 3.823095 3.979151 3.049322 3.956199 5.140449 5.110148 2.028077 3.963485 6.144363 6.002529 0.000000 3.949210 5.092261 3.160918 4.192706 3.670547 4.862569 5.860935 5.492564 2.717637 5.110748 6.929346 6.245848 1.495801 0.000000 4.948133 6.060702 4.111133 5.286634 4.747531 5.891802 6.934738 6.588359 3.767772 6.046822 7.995381 7.332389 2.151456 1.109563 0.000000 3.282479 4.398718 2.605493 3.822321 3.608920 4.904441 5.719063 5.147506 2.820906 5.339027 6.797064 5.787147 2.160353 1.101047 1.777623 0.000000 3.879221 4.914043 2.881397 4.174126 3.738403 4.941565 5.880032 5.460522 2.881234 5.238160 6.942782 6.181143 2.164842 1.101086 1.775340 1.787096 0.000000 5.326321 6.473051 4.793909 4.752199 3.606263 4.169965 5.479329 5.723107 2.692892 3.861108 6.384777 6.685004 1.497762 2.571494 2.991863 3.494288 2.765094 0.000000 5.679801 6.797905 5.348654 4.812147 3.522866 3.717037 5.073632 5.573284 2.802902 3.159648 5.864904 6.576326 2.169320 3.501901 4.001028 4.286654 3.738626 1.102354 0.000000 6.276253 7.440134 5.659324 5.814396 4.692289 5.239748 6.564091 6.815836 3.749550 4.850800 7.451452 7.773164 2.158444 2.989880 2.999994 4.000508 3.256986 1.109467 1.770253 0.000000 5.234762 6.292133 4.571538 4.710977 3.665280 4.267851 5.496590 5.673940 2.848672 4.051731 6.400369 6.601084 2.166079 2.769346 3.273910 3.729197 2.506144 1.101716 1.790486 1.771589 0.000000 4.705728 5.906821 4.551377 4.303780 3.415568 4.115974 5.234689 5.290108 2.604331 4.069563 6.162433 6.155485 1.497153 2.565047 2.986880 2.748523 3.492342 2.575871 2.766045 3.011798 3.498619 0.000000 4.102296 5.258282 4.119313 3.889453 3.304281 4.132882 5.037202 4.881925 2.670628 4.333173 5.979216 5.638744 2.158956 2.766093 3.287482 2.491741 3.719317 3.488546 3.709866 4.022481 4.267160 1.102040 0.000000 5.636706 6.837061 5.392595 5.375351 4.519613 5.198833 6.328731 6.383645 3.673125 5.067630 7.234987 7.228949 2.155695 2.960035 2.967857 3.206824 3.980223 3.030198 3.306858 3.065648 4.033340 1.109181 1.775353 0.000000 5.155149 6.313908 5.166735 4.420958 3.367084 3.690431 4.852798 5.180642 2.747920 3.428025 5.664606 6.094324 2.168252 3.500576 3.990931 3.735452 4.293566 2.752578 2.484530 3.251632 3.721685 1.102048 1.791993 1.773711 0.000000 2.298508 2.912398 2.910108 3.111196 3.781403 4.828512 4.923289 3.957407 3.809343 5.652032 5.815804 4.140824 4.551239 4.243074 4.978230 3.251290 4.709693 5.936735 6.279818 6.706917 6.236828 4.295681 3.302050 4.980941 4.845562 0.000000 C7H15BIN2(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 0 249.80377 AuxInfo=1/0/N:14,18,22,13;6,7,4,1,26,5,8/E:(1,2,3);(1,2)(6,7)/CRV:4.3;1.3,2.3,3.3,4.4/rA:26nB4HHC3NC3C3NHHHHC3CHHHCHHHCHHHI/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;/rC:.9998,.5971,1.4275;1.8918,1.2269,1.966;.3597,-.1248,2.1662;.0393,1.5901,.6259;-1.1898,1.3559,.1439;-1.6757,2.4465,-.5412;-.7159,3.4066,-.4679;.3175,2.8528,.2584;-1.6536,.4376,.2226;-2.6523,2.4536,-1.0145;-.6866,4.4176,-.8608;1.202,3.2923,.483;-2.5495,-1.3707,.0214;-1.8386,-2.1288,1.0973;-2.1733,-3.1865,1.1123;-.7493,-2.137,.9375;-2.0418,-1.7155,2.0974;-3.9644,-.9445,.2657;-4.3009,-.1836,-.4574;-4.6596,-1.8029,.1615;-4.1058,-.5495,1.2844;-2.0903,-1.5593,-1.3911;-.9914,-1.5232,-1.4653;-2.4055,-2.5502,-1.7773;-2.517,-.8046,-2.0714;1.9502,-.7233,-.1962; 0.6873355 0.4561354 0.3099517 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 642 642 642 642 642 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -707.727752417927 -707.833133450889 -0.105381032962 -707.942762246563 -0.109628795674 -707.942969706697 -0.000207460134 -707.943004066119 -0.000034359422 -707.943008140879 -0.000004074759 -707.943008374064 -0.000000233185 -707.943008404592 -0.000000030528 -707.943008409803 -0.000000005211 -707.943008410905 -0.000000001102 -707.943008411074 -0.000000000168 -707.943008411116 -0.000000000043 -707.943008411 12 0.7546 5.212403787911e+02 -3.093000012863e+03 1.108450261545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572020580 LenY= 1571605200 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. 0.7546 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 B H H C N C C N H H H H C C H H H C H H H C H H H I 11 1 1 13 14 13 13 14 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00006 -0.00002 0.00000 0.00181 0.07071 0.00064 0.00157 0.00387 -0.00241 0.00010 0.00015 0.00021 0.08599 -0.01997 0.02690 0.00563 0.00552 -0.02064 0.00509 0.02665 0.00583 -0.02040 0.00682 0.02648 0.00420 0.00000 0.08518 -0.07137 0.01410 2.03348 22.84602 0.71828 1.76489 1.25112 -10.76463 0.44740 0.66400 0.92583 96.67067 -22.45374 120.25167 25.14840 24.67235 -23.20347 22.72939 119.10024 26.06987 -22.93871 30.50329 118.38298 18.78965 0.00108 0.03040 -0.02547 0.00503 0.72559 8.15203 0.25630 0.62976 0.44643 -3.84109 0.15964 0.23693 0.33036 34.49450 -8.01205 42.90879 8.97357 8.80371 -8.27957 8.11041 42.49793 9.30238 -8.18510 10.88433 42.24199 6.70461 0.00039 0.02841 -0.02381 0.00470 0.67829 7.62061 0.23959 0.58870 0.41733 -3.59069 0.14924 0.22149 0.30882 32.24586 -7.48976 40.11164 8.38860 8.22981 -7.73984 7.58171 39.72756 8.69597 -7.65153 10.17480 39.48831 6.26755 0.00036 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 0.002438 0.001020 0.001924 0.005237 -0.017827 -0.003629 -0.000424 0.000201 -0.015696 -0.002264 -0.000570 0.000333 -0.229009 -0.009475 -0.006172 0.007416 -0.007174 0.022788 0.010093 0.012433 0.006248 -0.011115 0.003114 -0.007689 -0.008246 0.002954 -0.001042 -0.000441 -0.001937 0.000191 0.063325 0.006518 0.002426 0.002247 0.054640 0.004090 0.001322 0.000537 0.709234 0.010815 0.007686 -0.003005 -0.007054 -0.009794 -0.002457 -0.004185 -0.005351 -0.004066 -0.007034 0.000125 -0.007601 -0.001354 -0.001396 -0.000580 0.000013 -0.005428 -0.045497 -0.002888 -0.002002 -0.002449 -0.038944 -0.001826 -0.000752 -0.000870 -0.480225 -0.001340 -0.001514 -0.004410 0.014228 -0.012994 -0.007636 -0.008249 -0.000897 0.015181 0.003920 0.007563 0.015847 -0.001600 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 0.001750 0.000960 0.001488 0.004739 0.061829 0.000218 0.002115 0.003467 0.047353 -0.000947 0.000596 0.001269 0.597392 -0.003053 -0.002119 -0.009164 -0.000369 0.001514 -0.009892 0.003009 -0.005614 0.001912 -0.002907 0.000394 0.001046 0.000548 0.001920 0.000916 0.003686 0.003371 -0.008840 0.001105 -0.000145 -0.000249 0.001974 0.000693 -0.000077 0.000213 0.106665 0.005824 0.003419 0.008777 0.004721 -0.003144 0.005563 -0.001659 -0.011762 -0.002558 -0.013178 -0.002225 0.000763 -0.000201 0.000705 0.000413 0.000986 -0.000363 -0.005859 -0.004675 -0.000958 -0.000760 0.003963 -0.002491 -0.000446 0.000116 0.219000 -0.013780 -0.008213 -0.003950 -0.006252 0.000891 -0.001936 0.000474 0.004067 0.013283 0.002742 0.008333 -0.004075 -0.000028 -0.3952 0.0386 0.9178 -0.3108 0.9346 -0.1731 0.8644 0.3537 0.3573 -0.0022 -0.0018 0.0039 -0.376 -0.3 0.676 -0.134 -0.107 0.241 -0.125 -0.1 0.225 1 B 11 -0.4768 0.1827 0.8598 -0.2816 0.8949 -0.3463 0.8327 0.4072 0.3752 -0.001 -9.0E-4 0.0019 -0.534 -0.482 1.015 -0.19 -0.172 0.362 -0.178 -0.161 0.339 2 H 1 -0.6374 0.2431 0.7312 -0.0329 0.9395 -0.341 0.7698 0.2414 0.5908 -0.0029 -0.0023 0.0052 -1.533 -1.252 2.785 -0.547 -0.447 0.994 -0.511 -0.418 0.929 3 H 1 -0.3581 0.2848 0.8892 -0.3668 0.8329 -0.4144 0.8586 0.4745 0.1938 -0.0069 -0.0017 0.0086 -0.926 -0.23 1.156 -0.331 -0.082 0.413 -0.309 -0.077 0.386 4 C 13 0.7659 -0.3768 0.5209 -0.4322 0.2981 0.8511 0.476 0.877 -0.0654 -0.0543 -0.0431 0.0973 -2.093 -1.661 3.753 -0.747 -0.593 1.339 -0.698 -0.554 1.252 5 N 14 -0.5136 0.3197 0.7963 0.8578 0.2111 0.4686 -0.0183 0.9237 -0.3827 -0.0055 -0.003 0.0084 -0.735 -0.399 1.134 -0.262 -0.142 0.405 -0.245 -0.133 0.378 6 C 13 -0.2833 0.3115 0.907 0.8442 -0.3678 0.39 0.4551 0.8762 -0.1588 -0.0023 -0.0014 0.0037 -0.307 -0.189 0.496 -0.109 -0.068 0.177 -0.102 -0.063 0.166 7 C 13 -0.4404 0.428 0.7892 0.6743 -0.4227 0.6055 0.5927 0.7989 -0.1025 -0.0027 -0.0022 0.0049 -0.105 -0.085 0.19 -0.037 -0.03 0.068 -0.035 -0.028 0.063 8 N 14 0.8918 -0.4503 0.0434 -0.0557 -0.0141 0.9984 0.449 0.8927 0.0376 -0.0395 -0.0391 0.0786 -21.082 -20.867 41.949 -7.523 -7.446 14.968 -7.032 -6.961 13.993 9 H 1 -0.5327 0.2179 0.8178 0.8329 0.3065 0.4609 -0.1502 0.9266 -0.3448 -0.0029 -0.0022 0.0052 -1.569 -1.19 2.759 -0.56 -0.424 0.984 -0.523 -0.397 0.92 10 H 1 -0.3198 0.273 0.9073 0.9086 -0.183 0.3754 0.2686 0.9444 -0.1895 -9.0E-4 -7.0E-4 0.0016 -0.458 -0.385 0.844 -0.164 -0.137 0.301 -0.153 -0.128 0.281 11 H 1 -0.477 0.3449 0.8084 -0.5598 0.5898 -0.582 0.6775 0.7302 0.0883 -9.0E-4 -8.0E-4 0.0017 -0.504 -0.418 0.922 -0.18 -0.149 0.329 -0.168 -0.139 0.308 12 H 1 0.8038 -0.2991 -0.5142 0.4092 -0.3493 0.8429 0.4318 0.888 0.1583 -0.5196 -0.5192 1.0388 -69.72 -69.67 139.39 -24.878 -24.86 49.738 -23.256 -23.239 46.496 13 C 13 0.7093 -0.2771 -0.6481 0.6795 0.5135 0.5241 -0.1876 0.8121 -0.5525 -0.0136 -0.0073 0.0209 -1.826 -0.978 2.804 -0.651 -0.349 1.0 -0.609 -0.326 0.935 14 C 13 0.7419 -0.2243 -0.6319 0.6452 0.4954 0.5816 -0.1826 0.8392 -0.5122 -0.0084 -0.0047 0.0132 -4.505 -2.517 7.022 -1.607 -0.898 2.506 -1.503 -0.839 2.342 15 H 1 -0.5846 -0.3984 0.7068 0.1519 0.802 0.5777 0.797 -0.445 0.4083 -0.0094 -0.0076 0.017 -5.038 -4.048 9.086 -1.798 -1.444 3.242 -1.681 -1.35 3.031 16 H 1 -0.5541 0.7705 0.3153 0.8104 0.5858 -0.0075 0.1905 -0.2514 0.949 -0.0093 -0.0075 0.0168 -4.987 -3.993 8.98 -1.78 -1.425 3.204 -1.664 -1.332 2.996 17 H 1 0.0941 -0.2657 0.9595 -0.019 0.9631 0.2685 0.9954 0.0435 -0.0856 -0.0135 -0.0096 0.0231 -1.818 -1.285 3.103 -0.649 -0.458 1.107 -0.606 -0.429 1.035 18 C 13 -0.4117 -0.3431 0.8443 0.3099 0.8185 0.4838 0.857 -0.4608 0.2306 -0.0096 -0.0073 0.0169 -5.102 -3.92 9.022 -1.82 -1.399 3.219 -1.702 -1.308 3.009 19 H 1 0.1032 -0.179 0.9784 -0.1527 0.9692 0.1934 0.9829 0.1693 -0.0727 -0.0085 -0.0046 0.0131 -4.541 -2.435 6.976 -1.62 -0.869 2.489 -1.515 -0.812 2.327 20 H 1 0.6027 0.033 0.7973 0.2164 0.955 -0.2031 0.7681 -0.2949 -0.5684 -0.0096 -0.0075 0.0171 -5.133 -3.995 9.128 -1.831 -1.426 3.257 -1.712 -1.333 3.045 21 H 1 0.7265 -0.5985 0.3375 0.6858 0.6622 -0.3019 -0.0428 0.4508 0.8916 -0.0139 -0.0081 0.022 -1.862 -1.093 2.955 -0.665 -0.39 1.054 -0.621 -0.364 0.986 22 C 13 0.7242 0.0868 0.6841 0.0491 0.983 -0.1767 -0.6878 0.1616 0.7077 -0.0097 -0.0077 0.0174 -5.166 -4.094 9.26 -1.843 -1.461 3.304 -1.723 -1.365 3.089 23 H 1 0.902 -0.3197 0.29 0.4243 0.7807 -0.4588 -0.0797 0.5369 0.8399 -0.0085 -0.0046 0.0131 -4.559 -2.432 6.99 -1.627 -0.868 2.494 -1.521 -0.811 2.332 24 H 1 0.7025 -0.699 -0.1339 0.7113 0.6958 0.0998 0.0234 -0.1653 0.986 -0.0094 -0.0071 0.0165 -5.033 -3.797 8.829 -1.796 -1.355 3.151 -1.679 -1.266 2.945 25 H 1 PT5095.500S 2024-09-21T19:33:09.000 -14.52866 -14.51966 -10.37684 -10.36044 -10.35915 -10.31121 -10.29369 -10.28295 -10.27719 -6.89609 -6.81325 -4.91247 -4.90595 -4.90580 -1.94721 -1.94519 -1.94505 -1.93942 -1.93942 -1.17894 -1.04115 -0.91959 -0.90102 -0.80139 -0.79320 -0.78427 -0.74962 -0.73642 -0.68960 -0.64128 -0.61351 -0.58146 -0.57379 -0.57047 -0.56045 -0.54100 -0.53862 -0.53619 -0.48462 -0.47608 -0.45763 -0.43799 -0.43646 -0.43586 -0.43066 -0.39404 -0.37853 -0.32387 -0.28933 -0.28704 -0.27497 0.04115 0.06431 0.08219 0.10026 0.11611 0.13069 0.13787 0.14736 0.15498 0.16108 0.16483 0.17248 0.17476 0.17750 0.18971 0.19113 0.20134 0.20488 0.20819 0.21135 0.22347 0.22889 0.23103 0.23683 0.24176 0.24486 0.25205 0.25755 0.26789 0.27619 0.29032 0.30020 0.30496 0.31042 0.31695 0.33047 0.33658 0.34338 0.34802 0.35233 0.36848 0.37682 0.38153 0.39020 0.39966 0.40593 0.41650 0.42339 0.43134 0.43228 0.43968 0.44788 0.45694 0.46377 0.47341 0.47605 0.48324 0.49422 0.49617 0.50064 0.50630 0.50761 0.51693 0.52033 0.53131 0.53946 0.54453 0.54771 0.55313 0.56534 0.56854 0.57439 0.58227 0.59152 0.60028 0.60535 0.62324 0.63721 0.64272 0.65826 0.67062 0.67308 0.69247 0.69617 0.69943 0.70300 0.71113 0.71562 0.72797 0.73539 0.74356 0.75312 0.77346 0.77727 0.78811 0.80278 0.80870 0.81034 0.83583 0.84957 0.85739 0.86657 0.87515 0.89070 0.89355 0.91234 0.91732 0.92759 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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) GINC-BERON204 GRUFOR 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-707.9430084 S2=0.754565 S2-1=0. 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