Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 19-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 37 38 200 (5D, 7F) def2SVP 60 60 C1[X(C6H12BN2O)] C1[X(C6H12BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.88799999999999 0 2 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.0547,.1517,.9529;-.0892,-.6661,1.7913;-.1572,1.2207,1.4055;1.4646,.0969,.4366;2.2331,1.1228,-.0769;3.4852,.6819,-.4491;3.534,-.6464,-.1754;2.3107,-.9915,.3588;1.8875,2.068,-.1551;4.237,1.3387,-.8752;4.3362,-1.3635,-.3183;2.0337,-1.9125,.6651;-4.147,1.3956,-.6976;-4.6158,1.8874,.129;-4.1519,-.0696,-.7784;-4.046,-.58,-1.7386;-4.1289,-.9525,.3654;-4.2263,-.259,1.6121;-3.317,.2743,1.7956;-5.043,.4312,1.5735;-4.3918,-.9636,2.4002;-3.6746,1.9722,-1.4652; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=72_OMe_a.log chk=72_OMe_a.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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 12 1 16 12 1 1 1 1 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 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 13 13 13 15 15 17 18 18 18 2 3 4 19 19 19 5 8 6 9 7 10 8 11 12 14 15 22 16 17 18 19 20 21 1.18 1.18 1.5025 3.4776 3.362 3.3215 1.3808 1.3808 1.3786 1.0094 1.3571 1.0854 1.3787 1.0854 1.0094 1.07 1.4674 1.07 1.0926 1.4451 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 15 13 13 16 15 17 17 17 19 19 20 1 2 2 3 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 18 18 18 18 18 18 19 19 19 19 3 4 4 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 15 22 22 16 17 17 18 19 20 21 20 21 21 18 3 18 18 109.4712 109.4713 109.4713 128.5311 128.5426 102.9263 111.6048 122.2722 126.123 106.9322 122.7846 130.2831 106.9317 130.2845 122.7837 111.6049 122.2743 126.1208 120.0 120.0 120.0 120.9669 124.5003 114.1167 113.1197 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 139.8907 33.5072 132.5533 158.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 4 4 1 1 19 19 2 2 -1 -2 184.0436 estimate D2E/DX2|estimate D2E/DX2 184.7516 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 2 2 3 3 5 8 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 14 14 22 22 13 16 15 15 15 17 17 17 20 20 20 21 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 15 15 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 19 19 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 17 17 18 18 18 19 19 19 19 19 19 19 19 19 5 8 5 8 18 18 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 16 17 16 17 18 18 19 20 21 1 2 3 1 2 3 1 2 3 -150.097 29.9047 -30.097 149.9048 127.8768 -45.5016 -179.9996 0.0024 -0.001 -179.9991 -179.9999 -0.002 0.0015 179.9994 0.0002 -179.9996 179.9982 -0.0016 0.0007 179.9999 -179.9995 -0.0004 -0.0014 -179.9993 179.9993 0.0015 156.0872 -31.7613 -23.9128 148.2387 5.5014 178.1308 -70.7311 49.269 169.2689 -25.2494 -51.9985 -11.2468 -145.2494 -171.9985 -131.2469 94.7506 68.0015 108.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 200 A 334 210 447.4800467910 22 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 113 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00083 0.00173 0.00543 0.00587 0.00659 0.00804 0.00908 0.01381 0.01872 0.02035 0.02133 0.02329 0.02395 0.02703 0.03081 0.03270 0.04030 0.04458 0.04596 0.05650 0.05702 0.07826 0.10428 0.11092 0.14043 0.15184 0.15766 0.15934 0.15977 0.16051 0.16187 0.16891 0.17567 0.20574 0.22066 0.23340 0.23931 0.25432 0.30740 0.32123 0.34601 0.35329 0.35367 0.36191 0.36954 0.37107 0.37375 0.37567 0.38174 0.41092 0.42547 0.43712 0.46085 0.47425 0.48058 0.49112 0.49798 0.58421 0.69672 -1.62283560e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.29014 2.29278 2.84474 7.15872 5.22180 8.94717 2.60821 2.60328 2.60652 1.90737 2.56640 2.05108 2.60110 2.05149 1.92877 2.06095 2.52203 2.05965 2.06588 2.54994 2.66671 2.08195 2.08416 2.07208 2.12750 2.08366 2.07200 2.23123 2.24874 1.80322 1.94486 2.13550 2.20281 1.86192 2.14414 2.27712 1.87250 2.27104 2.13964 1.94225 2.13654 2.20353 2.15671 2.05559 2.07087 2.12978 2.22716 1.92625 2.06514 1.93500 1.93189 1.86181 1.91366 1.89858 1.92209 1.45946 0.21604 1.63880 1.59141 2.55425 0.88523 3.12329 -0.01869 -0.00960 3.13160 -0.74436 0.60654 3.13824 -0.00850 -0.00304 3.13341 -3.13583 -0.03648 0.00545 3.10480 -0.00042 3.13994 -3.13662 0.00373 0.00375 -3.13937 -3.13647 0.00360 -0.00594 -3.10331 3.13704 0.03967 -3.13674 0.00692 -0.00141 -3.14093 -0.03105 3.11242 -1.02764 1.10004 -3.09210 -1.34741 -1.25832 -1.46932 2.79746 2.88655 2.67555 0.69460 0.78369 0.57269 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 -0.00000 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 0.00000 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 0.00000 -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 -0.00000 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 -0.00007 -0.00007 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 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 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00000 -0.00002 0.00000 0.00001 -0.00006 -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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00008 0.00010 0.00006 0.00006 0.00001 -0.00006 0.00005 -0.00004 -0.00004 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00009 0.00008 0.00009 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00000 -0.00001 -0.00000 -0.00006 -0.00012 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00007 0.00011 0.00006 0.00006 0.00001 -0.00001 0.00008 -0.00005 -0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00007 0.00001 0.00008 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00006 0.00005 0.00006 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00007 -0.00005 2.29014 2.29277 2.84474 7.15865 5.22168 8.94709 2.60821 2.60328 2.60652 1.90737 2.56641 2.05108 2.60110 2.05149 1.92877 2.06095 2.52203 2.05965 2.06588 2.54994 2.66671 2.08195 2.08416 2.07208 2.12750 2.08365 2.07201 2.23122 2.24874 1.80322 1.94486 2.13550 2.20282 1.86193 2.14414 2.27712 1.87250 2.27104 2.13964 1.94224 2.13653 2.20354 2.15670 2.05559 2.07087 2.12978 2.22716 1.92625 2.06513 1.93499 1.93189 1.86182 1.91366 1.89858 1.92210 1.45945 0.21602 1.63879 1.59140 2.55420 0.88516 3.12340 -0.01864 -0.00954 3.13161 -0.74437 0.60662 3.13819 -0.00852 -0.00305 3.13343 -3.13578 -0.03649 0.00546 3.10474 -0.00041 3.13994 -3.13664 0.00370 0.00375 -3.13939 -3.13647 0.00358 -0.00594 -3.10324 3.13705 0.03975 -3.13675 0.00690 -0.00138 -3.14091 -0.03104 3.11241 -1.02759 1.10009 -3.09204 -1.34746 -1.25839 -1.46937 2.79742 2.88649 2.67550 0.69455 0.78362 0.57263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000128 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.543962e-10 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 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 13 13 13 15 15 17 18 18 18 2 3 4 19 19 19 5 8 6 9 7 10 8 11 12 14 15 22 16 17 18 19 20 21 1.2119 1.2133 1.5054 3.7882 2.7633 4.7346 1.3802 1.3776 1.3793 1.0093 1.3581 1.0854 1.3764 1.0856 1.0207 1.0906 1.3346 1.0899 1.0932 1.3494 1.4112 1.1017 1.1029 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 15 13 13 16 15 17 17 17 19 19 20 1 2 2 3 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 18 18 18 18 18 18 19 19 19 19 3 4 4 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 15 22 22 16 17 17 18 19 20 21 20 21 21 18 3 18 18 121.8968 119.3846 118.7166 127.8401 128.8431 103.3169 111.4325 122.3549 126.2119 106.6804 122.8499 130.4696 107.2866 130.1209 122.5924 111.2826 122.4145 126.2531 123.5702 117.7767 118.6522 122.0272 127.6068 110.3659 118.3235 110.8674 110.6891 106.674 109.6445 108.7806 110.1278 83.6207 12.3781 93.8962 91.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 4 1 19 2 -1 146.3477 -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 2 2 3 3 5 8 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 14 14 22 22 13 16 15 15 15 17 17 17 20 20 20 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 15 15 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 19 19 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 17 17 18 18 18 19 19 19 19 19 19 19 19 5 8 5 8 18 18 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 16 17 16 17 18 18 19 20 21 1 2 3 1 2 3 1 2 178.9512 -1.0711 -0.5501 179.4276 -42.6486 34.7523 179.808 -0.4868 -0.1742 179.531 -179.6696 -2.0899 0.3123 177.8919 -0.0238 179.9052 -179.7151 0.2139 0.2151 -179.8724 -179.7065 0.206 -0.3404 -177.8066 179.739 2.2729 -179.7221 0.3967 -0.0808 -179.962 -1.7788 178.3286 -58.8797 63.0277 -177.1642 -77.2012 -72.0963 -84.186 160.2824 165.3873 153.2975 39.7974 44.9022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0085868777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.0547,.1517,.9529;-.0892,-.666,1.7913;-.1572,1.2207,1.4055;1.4646,.0969,.4366;2.2331,1.1228,-.0769;3.4852,.6819,-.4491;3.534,-.6464,-.1754;2.3107,-.9915,.3588;1.8875,2.068,-.1551;4.237,1.3387,-.8752;4.3362,-1.3635,-.3183;2.0337,-1.9125,.6651;-4.147,1.3956,-.6976;-4.6158,1.8874,.1291;-4.1519,-.0696,-.7784;-4.046,-.58,-1.7386;-4.1289,-.9525,.3653;-4.2263,-.259,1.6121;-3.317,.2743,1.7956;-5.043,.4312,1.5735;-4.3918,-.9636,2.4002;-3.6746,1.9722,-1.4652; 0.000000 1.180000 0.000000 1.180001 1.926932 0.000000 1.502490 2.198144 2.198144 0.000000 2.597871 3.476121 2.814352 1.380822 0.000000 3.743636 4.428620 4.122705 2.282369 1.378647 0.000000 3.743694 4.122567 4.428296 2.282370 2.198255 1.357139 0.000000 2.597984 2.813832 3.475599 1.380808 2.160168 2.198260 1.378661 0.000000 2.873817 3.894975 2.708187 2.100930 1.009381 2.135474 3.174807 3.131085 0.000000 4.716148 5.463058 4.952181 3.308851 2.167793 1.085409 2.219186 3.265424 2.563271 0.000000 4.716229 4.951876 5.462568 3.308844 3.265421 2.219198 1.085408 2.167796 4.218714 2.760734 0.000000 2.874051 2.707135 3.894191 2.100938 3.131094 3.174802 2.135466 1.009380 4.066755 4.218704 2.563239 0.000000 4.682419 5.187474 4.513499 5.870514 6.415985 7.669465 7.964883 6.965351 6.095968 8.386000 8.928614 7.141488 0.000000 5.050185 5.456420 4.685364 6.345988 6.894479 8.210521 8.539966 7.504475 6.511951 8.926377 9.534440 7.677345 1.070000 0.000000 4.554306 4.843998 4.732000 5.748876 6.533174 7.681032 7.731046 6.626384 6.436758 8.506808 8.598461 6.613741 1.467436 2.206450 0.000000 4.959331 5.303147 5.315112 5.962955 6.714760 7.744272 7.739763 6.706456 6.687693 8.546008 8.537680 6.672022 2.235397 3.146553 1.092574 0.000000 4.366561 4.293499 4.645314 5.691574 6.706537 7.829984 7.687997 6.439740 6.752115 8.762195 8.502569 6.244080 2.577570 2.891039 1.445086 2.138277 0.000000 4.350895 4.160907 4.334715 5.821979 6.818082 8.037472 7.972889 6.696279 6.776172 8.964725 8.846617 6.543557 2.842301 2.637853 2.399164 3.370880 1.430000 0.000000 3.477585 3.361953 3.321474 4.974182 5.918615 7.174578 7.188058 5.944572 5.840331 8.082609 8.106921 5.889799 2.856938 2.658262 2.727788 3.708346 2.051796 1.070000 0.000000 5.142936 5.078512 4.952026 6.614654 7.492913 8.768324 8.819528 7.587943 7.327941 9.640394 9.734929 7.509821 2.624962 2.095073 2.564378 3.603639 2.051796 1.070000 1.747303 0.000000 4.807295 4.355624 4.867473 6.267253 7.374187 8.536572 8.339776 7.006567 7.426284 9.512328 9.150301 6.722917 3.901525 3.651915 3.310632 4.170893 2.051796 1.070000 1.747303 1.747303 0.000000 4.802971 5.515397 4.601918 5.791792 6.127752 7.345695 7.777139 6.923467 5.715052 7.958749 8.752948 7.225874 1.070000 1.853294 2.206450 2.593524 3.480137 3.840918 3.693740 3.671609 4.906596 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:-.5313,-.3922,-.6801;-.3561,-1.5442,-.8662;-.2996,.2059,-1.6705;-1.9607,-.1615,-.2785;-2.7467,.9523,-.4979;-4.0134,.7901,.0215;-4.054,-.4434,.5861;-2.8114,-1.011,.4007;-2.4025,1.7678,-.9832;-4.7801,1.5551,-.0491;-4.8627,-.954,1.0993;-2.5243,-1.9284,.7085;3.6044,1.6781,.0508;4.1065,1.5954,-.8905;3.6032,.5453,.9837;3.4585,.6999,2.0555;3.6236,-.8435,.5848;3.7715,-1.0203,-.8264;2.8712,-.7189,-1.32;4.5874,-.4235,-1.1771;3.9665,-2.0508,-1.0383;3.1033,2.5867,.3119; 2.7439230 0.3264083 0.3121181 -19.27457 -14.50697 -14.50688 -10.36308 -10.35318 -10.35069 -10.35005 -10.32301 -10.28489 -6.78110 -1.13462 -1.11302 -1.00526 -0.86865 -0.81547 -0.77030 -0.75932 -0.71924 -0.67673 -0.64836 -0.58760 -0.57478 -0.56442 -0.55214 -0.54588 -0.53880 -0.53594 -0.53275 -0.48158 -0.46456 -0.42136 -0.40885 -0.40511 -0.39637 -0.36027 -0.35173 -0.28223 -0.20915 0.06935 0.09130 0.10987 0.12146 0.16109 0.17065 0.17245 0.18701 0.19122 0.20351 0.20793 0.23292 0.23982 0.24420 0.25971 0.27008 0.27773 0.28670 0.29694 0.32285 0.35710 0.37415 0.39463 0.40003 0.41880 0.42194 0.44797 0.45667 0.52152 0.53161 0.54182 0.54232 0.55195 0.55486 0.55937 0.56978 0.57515 0.59163 0.61872 0.63117 0.64069 0.65258 0.67731 0.70076 0.71352 0.72298 0.73401 0.74993 0.76867 0.77915 0.78873 0.79349 0.80793 0.81451 0.82124 0.83226 0.84227 0.84864 0.85981 0.88827 0.90466 0.91104 0.91929 0.93044 0.99295 1.03491 1.08249 1.08711 1.09979 1.13918 1.17454 1.20608 1.21334 1.25673 1.26187 1.27068 1.32952 1.33725 1.36629 1.37048 1.37152 1.38919 1.39635 1.45994 1.55431 1.56221 1.59556 1.63071 1.64861 1.66000 1.66622 1.67676 1.70141 1.74232 1.75770 1.76104 1.78609 1.79156 1.80712 1.82413 1.86735 1.87807 1.88117 1.89138 1.90061 1.90935 1.91440 1.95190 1.96245 1.98149 2.01291 2.01468 2.01534 2.04294 2.10312 2.10580 2.10751 2.11669 2.12500 2.16880 2.21608 2.22305 2.28474 2.30325 2.32242 2.33632 2.35476 2.40821 2.41687 2.42086 2.43111 2.45377 2.46423 2.53695 2.55873 2.57144 2.69474 2.70616 2.72685 2.78317 2.79749 2.81463 2.83961 2.85225 2.86128 2.90505 2.91807 2.93497 2.94175 2.96703 2.98083 3.07787 3.11042 3.11277 3.14882 3.17144 3.21834 3.41382 3.42224 3.56156 3.60080 3.70371 -19.27457 -14.50405 -14.50395 -10.36307 -10.35262 -10.35051 -10.34987 -10.32300 -10.28485 -6.77598 -1.13010 -1.11302 -0.99843 -0.86545 -0.81543 -0.77025 -0.75473 -0.71760 -0.66928 -0.64833 -0.58494 -0.57476 -0.55089 -0.54396 -0.54005 -0.53780 -0.53591 -0.53266 -0.48156 -0.46454 -0.40532 -0.40159 -0.40047 -0.39618 -0.35455 -0.33237 -0.28205 0.01881 0.06938 0.09767 0.12251 0.13826 0.16191 0.17167 0.17305 0.18771 0.19121 0.20458 0.20789 0.23314 0.23975 0.24822 0.25997 0.27143 0.27783 0.28995 0.29706 0.32300 0.35883 0.37371 0.39469 0.40110 0.41960 0.44783 0.45289 0.46056 0.52430 0.53181 0.54185 0.54827 0.55403 0.55675 0.55948 0.57284 0.57611 0.59183 0.61895 0.63229 0.64286 0.65380 0.67765 0.70274 0.71501 0.72363 0.73417 0.75003 0.76930 0.77945 0.79381 0.79778 0.80933 0.81870 0.82182 0.83319 0.84552 0.85180 0.86430 0.89831 0.91179 0.91772 0.92423 0.93227 0.99299 1.03601 1.08644 1.09514 1.10076 1.15372 1.17456 1.21207 1.21917 1.25958 1.26257 1.27464 1.33542 1.35174 1.36739 1.37531 1.37677 1.39098 1.40335 1.46613 1.55429 1.56364 1.59556 1.63084 1.65199 1.66389 1.66855 1.67761 1.70145 1.75523 1.75899 1.76756 1.78612 1.79292 1.81015 1.82409 1.86757 1.87820 1.88487 1.89201 1.90473 1.91378 1.91897 1.95206 1.96478 1.98152 2.01410 2.01523 2.01983 2.04328 2.10448 2.11024 2.11447 2.12020 2.12560 2.16889 2.21769 2.22871 2.28472 2.30881 2.32262 2.33962 2.35481 2.41337 2.41691 2.42093 2.43450 2.45684 2.46424 2.53695 2.56345 2.57964 2.70266 2.71232 2.72691 2.79032 2.79798 2.82364 2.83969 2.86101 2.86236 2.90505 2.91983 2.94217 2.94571 2.96705 2.98086 3.07791 3.11106 3.11619 3.14883 3.17405 3.21834 3.41383 3.42486 3.56156 3.60412 3.70534 2-A. -4.9242 0.9773 0.5697 5.0525 -44.6325 -54.4842 -61.3151 -1.2838 -6.8313 -3.0572 8.8447 -1.0069 -7.8378 -1.2838 -6.8313 -3.0572 -86.7376 -1.8091 12.0850 -25.5528 -2.8241 -6.5869 10.5402 0.9906 -0.2713 21.7189 -3681.2438 -374.0440 -232.0643 -91.9498 -168.5720 -35.6528 -23.5858 14.0757 -8.6584 -665.5328 -668.8840 -103.4687 -28.6530 -16.1987 1.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.3372,1.275,2.2779;-.8508,1.4727,2.1434;.9367,1.625,3.273;1.1006,.5862,1.1784;2.4488,.2933,1.1387;2.7905,-.3497,-.0328;1.6484,-.4733,-.7571;.6342,.0975,-.0222;3.0772,.5385,1.8895;3.8048,-.6639,-.2576;1.4837,-.92,-1.7327;-.352,.1355,-.2823;-4.4379,.6215,-1.0134;-4.9685,.2264,-.1463;-3.1157,.5344,-1.1722;-2.609,.9436,-2.0503;-2.222,-.0367,-.338;-2.6934,-.5892,.8719;-3.1996,.1761,1.4817;-3.3863,-1.4243,.675;-1.8131,-.9497,1.4172;-5.0255,1.118,-1.7855; 0.000000 1.211891 0.000000 1.213285 2.120047 0.000000 1.505369 2.350557 2.343785 0.000000 2.592355 3.645252 2.935160 1.380207 0.000000 3.741347 4.616955 4.273664 2.280073 1.379310 0.000000 3.739956 4.294881 4.599049 2.273516 2.195959 1.358082 0.000000 2.601006 2.964138 3.644595 1.377597 2.163019 2.202255 1.376443 0.000000 2.863664 4.045537 2.770574 2.101140 1.009336 2.136865 3.173275 3.133241 0.000000 4.713020 5.657291 5.092193 3.307227 2.169033 1.085383 2.221683 3.269258 2.566208 0.000000 4.713581 5.118515 5.642135 3.300021 3.263205 2.218794 1.085601 2.164007 4.217480 2.762113 0.000000 2.885889 2.814393 4.064446 2.108776 3.144620 3.189585 2.144274 1.020662 4.079048 4.233096 2.566648 0.000000 5.836273 4.853562 6.947456 5.956548 7.222590 7.359040 6.189330 5.194556 8.056700 8.376528 6.161081 4.179134 0.000000 5.926814 4.873496 6.965564 6.222382 7.528037 7.781199 6.681761 5.605529 8.305080 8.819059 6.742496 4.619337 1.090610 0.000000 4.937035 4.123448 6.113183 4.827513 6.030038 6.079745 4.887169 3.946504 6.908352 7.082771 4.856294 2.930656 1.334599 2.140159 0.000000 5.246278 4.577962 6.432252 4.930851 6.014456 5.907483 4.669683 3.917587 6.929563 6.850924 4.508239 2.978728 2.126915 3.115534 1.093217 0.000000 3.887595 3.211819 5.077219 3.704996 4.909715 5.031516 3.917389 2.876690 5.776981 6.059850 4.056723 1.878653 2.408293 2.765757 1.349371 2.010641 0.000000 3.825835 3.043534 4.883199 3.983730 5.224186 5.563229 4.638806 3.513394 5.967146 6.596105 4.933728 2.709120 2.839572 2.622532 2.370454 3.300840 1.411161 0.000000 3.788229 2.763258 4.734640 4.330351 5.659998 6.200962 5.379353 4.118981 6.300422 7.265877 5.785109 3.349945 2.820921 2.404589 2.679353 3.662383 2.076719 1.101722 0.000000 4.870380 4.120381 5.893747 4.942475 6.100274 6.309443 5.320119 4.355058 6.863237 7.291116 5.456033 3.543481 2.853415 2.429555 2.705978 3.693058 2.075441 1.102890 1.801980 0.000000 3.211608 2.705825 4.199361 3.302433 4.448211 4.863770 4.115448 3.026229 5.133503 5.869269 4.559835 2.490152 3.907180 3.712682 3.256449 4.030105 2.020304 1.096498 1.787161 1.803044 0.000000 6.730141 5.743659 7.835400 6.826147 8.068174 8.143478 6.937630 6.015188 8.915966 9.136936 6.820936 5.006591 1.089921 1.866887 2.089025 2.437145 3.359808 3.926143 3.859542 3.899309 4.985188 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:-1.1873,-2.112,-.5362;.0079,-2.265,-.6659;-1.9668,-3.036,-.6398;-1.7292,-.7371,-.2495;-3.0482,-.3631,-.0909;-3.1617,.9873,.1663;-1.9001,1.49,.1741;-1.0418,.4449,-.082;-3.8093,-1.0219,-.1654;-4.1169,1.4791,.3204;-1.5525,2.505,.34;-.0227,.494,-.1108;4.1372,.2763,-.4471;4.4718,-.5206,.218;2.8726,.6971,-.5167;2.5639,1.4957,-1.1965;1.8151,.248,.191;2.0188,-.8135,1.0983;2.4097,-1.7035,.5796;2.7167,-.5141,1.898;1.038,-1.0557,1.5245;4.8805,.7461,-1.0911; 2.7845250 0.5588476 0.4980227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.7570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H C H O C H H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 13 1 17 13 1 1 1 1 0.16422 -0.00624 -0.00625 -0.00543 0.04838 -0.00281 -0.00284 0.04843 -0.00258 -0.00046 -0.00045 -0.00258 0.00081 -0.00003 0.00025 0.00004 0.00025 0.00051 0.00005 0.00002 -0.00000 -0.00002 235.54586 -27.90223 -27.93155 -6.10340 15.63210 -3.15670 -3.19354 15.64933 -11.52325 -2.04012 -2.02359 -11.52664 0.91365 -0.11760 0.28523 0.19117 -0.15424 0.57733 0.21422 0.08912 -0.00681 -0.10332 84.04862 -9.95621 -9.96667 -2.17784 5.57792 -1.12639 -1.13954 5.58407 -4.11178 -0.72797 -0.72207 -4.11299 0.32601 -0.04196 0.10178 0.06821 -0.05504 0.20601 0.07644 0.03180 -0.00243 -0.03687 78.56964 -9.30718 -9.31696 -2.03587 5.21431 -1.05296 -1.06525 5.22005 -3.84374 -0.68051 -0.67500 -3.84487 0.30476 -0.03923 0.09514 0.06377 -0.05145 0.19258 0.07146 0.02973 -0.00227 -0.03446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.010758 -0.010904 -0.009342 -0.056068 -0.134101 -0.006482 -0.006342 -0.134698 -0.010683 0.002406 0.002887 -0.011499 0.003743 0.001608 0.003214 0.001373 0.002592 0.003237 0.004526 0.001701 0.001501 0.001074 -0.099166 0.023108 -0.013647 -0.025586 -0.081912 -0.009133 -0.009215 -0.114448 0.012382 0.000283 -0.001859 0.016364 -0.001481 -0.000776 -0.001712 -0.001141 -0.001322 -0.001631 -0.002623 -0.000884 -0.000514 0.000299 0.088409 -0.012204 0.022989 0.081654 0.216013 0.015615 0.015557 0.249147 -0.001699 -0.002688 -0.001028 -0.004865 -0.002263 -0.000832 -0.001502 -0.000232 -0.001270 -0.001607 -0.001902 -0.000817 -0.000987 -0.001373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.079557 -0.008894 0.014549 -0.013087 0.062015 0.001726 0.003168 0.057298 0.007648 -0.004472 0.002847 -0.004522 0.002815 0.001010 0.000338 0.000587 -0.000608 -0.001117 -0.001269 -0.000098 -0.001102 0.001730 0.183923 0.011239 -0.001044 -0.028667 0.133533 0.006419 0.005577 0.133849 -0.001605 0.000184 -0.003244 0.004115 0.001386 -0.000516 0.001112 0.001548 0.000712 -0.000125 -0.002289 -0.000508 -0.000458 0.000335 0.100232 0.015038 -0.014797 0.063636 0.198830 0.014126 0.014000 0.170571 -0.011603 0.000128 -0.001198 -0.009055 0.000575 -0.000127 0.000132 0.000330 -0.000149 0.000005 0.000412 0.000012 0.000228 0.000387 0.0295 0.9082 -0.4174 0.8024 -0.2705 -0.532 0.5961 0.3193 0.7367 -0.1427 -0.138 0.2807 -24.424 -23.63 48.055 -8.715 -8.432 17.147 -8.147 -7.882 16.029 1 B 11 -0.6191 -0.3162 0.7189 0.7757 -0.1034 0.6225 -0.1225 0.943 0.3093 -0.0285 -7.0E-4 0.0292 -15.205 -0.372 15.577 -5.425 -0.133 5.558 -5.072 -0.124 5.196 2 H 1 -0.5834 0.7837 0.2134 0.7953 0.4978 0.3461 -0.165 -0.3716 0.9136 -0.0285 -7.0E-4 0.0292 -15.209 -0.368 15.577 -5.427 -0.131 5.558 -5.073 -0.123 5.196 3 H 1 0.9833 0.0457 0.1762 0.0323 0.9088 -0.4159 -0.1791 0.4147 0.8922 -0.0618 -0.0552 0.117 -8.295 -7.404 15.698 -2.96 -2.642 5.602 -2.767 -2.47 5.236 4 C 13 0.533 0.6733 -0.5124 0.7964 -0.6037 0.035 0.2858 0.4268 0.858 -0.1841 -0.1752 0.3594 -7.102 -6.759 13.861 -2.534 -2.412 4.946 -2.369 -2.254 4.623 5 N 14 0.1327 0.8929 -0.4302 0.9677 -0.2105 -0.1385 0.2142 0.398 0.892 -0.0157 -0.0078 0.0235 -2.104 -1.043 3.148 -0.751 -0.372 1.123 -0.702 -0.348 1.05 6 C 13 -0.0733 0.9144 -0.3982 0.9747 -0.0188 -0.2226 0.211 0.4044 0.8899 -0.0156 -0.0077 0.0232 -2.089 -1.03 3.119 -0.745 -0.368 1.113 -0.697 -0.344 1.04 7 C 13 -0.4836 0.8551 -0.1872 0.8285 0.3781 -0.4132 0.2825 0.3549 0.8912 -0.1842 -0.1753 0.3595 -7.104 -6.761 13.865 -2.535 -2.413 4.947 -2.37 -2.255 4.625 8 N 14 0.8924 -0.3761 -0.2493 0.3868 0.3531 0.8519 0.2324 0.8567 -0.4605 -0.0135 -0.0072 0.0207 -7.18 -3.861 11.041 -2.562 -1.378 3.94 -2.395 -1.288 3.683 9 H 1 0.5894 0.742 -0.3195 0.1925 0.2551 0.9476 0.7846 -0.62 0.0075 -0.0033 -0.0026 0.0059 -1.774 -1.396 3.17 -0.633 -0.498 1.131 -0.592 -0.466 1.057 10 H 1 -0.5417 0.7523 -0.375 0.1965 0.5471 0.8137 0.8173 0.3671 -0.4442 -0.0033 -0.0026 0.0059 -1.767 -1.396 3.164 -0.631 -0.498 1.129 -0.589 -0.466 1.055 11 H 1 0.9056 0.0085 -0.4241 0.3868 0.394 0.8337 -0.1742 0.9191 -0.3535 -0.0135 -0.0072 0.0207 -7.186 -3.861 11.047 -2.564 -1.378 3.942 -2.397 -1.288 3.685 12 H 1 -0.4244 0.8891 0.1714 -0.1065 -0.237 0.9656 0.8992 0.3916 0.1953 -0.0027 -0.0026 0.0053 -0.364 -0.343 0.707 -0.13 -0.122 0.252 -0.121 -0.114 0.236 13 C 13 -0.3715 0.8982 -0.2348 0.0817 0.2835 0.9555 0.9248 0.3358 -0.1787 -0.0012 -9.0E-4 0.0021 -0.619 -0.488 1.107 -0.221 -0.174 0.395 -0.207 -0.163 0.369 14 H 1 -0.1196 -0.6612 0.7406 -0.1956 0.7471 0.6353 0.9734 0.0689 0.2187 -0.0018 -0.0017 0.0035 -0.241 -0.227 0.468 -0.086 -0.081 0.167 -0.081 -0.076 0.156 15 C 13 -0.2685 0.9585 0.0953 -0.4708 -0.2169 0.8552 0.8404 0.1848 0.5095 -0.0013 -0.0012 0.0024 -0.679 -0.623 1.302 -0.242 -0.222 0.465 -0.227 -0.208 0.434 16 H 1 0.0058 0.7767 0.6299 -0.2301 -0.6119 0.7567 0.9731 -0.1493 0.1752 -0.0014 -0.0014 0.0028 0.105 0.099 -0.204 0.037 0.035 -0.073 0.035 0.033 -0.068 17 O 17 0.2146 0.9734 0.0801 0.0064 -0.0834 0.9965 0.9767 -0.2133 -0.0241 -0.0019 -0.0016 0.0035 -0.252 -0.216 0.468 -0.09 -0.077 0.167 -0.084 -0.072 0.156 18 C 13 0.1464 0.9863 -0.0754 0.3087 0.0269 0.9508 0.9398 -0.1625 -0.3006 -0.0028 -0.0026 0.0055 -1.517 -1.405 2.922 -0.541 -0.501 1.043 -0.506 -0.469 0.975 19 H 1 0.1937 0.2184 0.9564 -0.0066 0.9752 -0.2214 0.981 -0.0366 -0.1903 -9.0E-4 -9.0E-4 0.0018 -0.49 -0.473 0.962 -0.175 -0.169 0.343 -0.163 -0.158 0.321 20 H 1 0.0317 -0.3194 0.9471 0.4305 0.8595 0.2755 0.902 -0.399 -0.1648 -0.0011 -0.001 0.0021 -0.576 -0.53 1.106 -0.206 -0.189 0.395 -0.192 -0.177 0.369 21 H 1 -1.93734035e+00 3.84490405e-01 2.24153197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 7 6 6 7 1 1 1 1 6 1 6 1 8 6 1 1 1 1 0.021423015 0.004833944 0.020393804 -0.014711931 -0.023051599 0.002823965 -0.016275772 0.021372840 -0.006219028 0.015617624 -0.002883584 -0.017124968 -0.002927662 -0.008982369 0.001535707 0.000413869 0.000614577 -0.000417233 0.000384730 -0.000695557 -0.000131490 -0.003514222 0.008685298 -0.002143564 -0.000841777 0.000497299 0.000564603 0.000169398 -0.000053861 0.000134670 0.000162113 0.000107798 0.000091845 -0.000846073 -0.000349713 0.000713212 -0.005996301 -0.119036586 -0.002359274 0.006514376 0.008987691 0.017530603 0.016989674 0.070436730 0.058162415 0.008741338 -0.006301672 0.005455002 -0.019514946 0.043384774 -0.047482374 0.001558538 -0.012920442 -0.030073379 0.019524075 0.012993132 0.003975868 -0.017436842 0.012896098 0.004500294 -0.002848068 -0.016946800 0.010268802 -0.006585155 0.006412002 -0.020199482 0.119036586 0.022733486 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7566 0.7562 0.7560 0.7561 0.7561 0.7562 0.7559 0.7564 0.7563 0.7563 0.7562 0.7562 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7564 0.7564 0.7564 0.7565 0.7564 0.7565 0.7564 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7564 0.7565 0.7566 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7565 0.7566 0.7565 0.7566 0.7566 0.7566 0.7566 0.7566 0.7567 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 0.7566 open 1 1 1 -444.902963539664 -444.902964091284 -0.000000551620 -444.902964128168 -0.000000036885 -444.902964129332 -0.000000001164 -444.902964129802 -0.000000000470 -444.902964129836 -0.000000000034 -444.902964129835 0.000000000001 -444.902964130 7 0.7566 4.401639887665e+02 -2.014253050948e+03 6.384003299947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7566 (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 B H H C N C C N H H H H C H C H O C H H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 13 1 17 13 1 1 1 1 0.05124 -0.00680 -0.00680 -0.02390 0.05753 -0.00206 -0.00610 0.05858 -0.00314 -0.00069 -0.00041 -0.00310 -0.00002 -0.00000 0.00021 -0.00000 -0.00139 0.00134 -0.00001 0.00004 -0.00001 -0.00000 73.49024 -30.37548 -30.40738 -26.86492 18.58793 -2.31914 -6.86240 18.92760 -14.02340 -3.08534 -1.85212 -13.85317 -0.02752 -0.00548 0.23801 -0.00937 0.83973 1.50610 -0.05580 0.19598 -0.03418 -0.01663 26.22315 -10.83873 -10.85011 -9.58607 6.63263 -0.82753 -2.44868 6.75384 -5.00390 -1.10093 -0.66088 -4.94316 -0.00982 -0.00196 0.08493 -0.00334 0.29963 0.53741 -0.01991 0.06993 -0.01220 -0.00593 24.51371 -10.13217 -10.14281 -8.96117 6.20027 -0.77358 -2.28905 6.31357 -4.67770 -1.02916 -0.61780 -4.62092 -0.00918 -0.00183 0.07939 -0.00313 0.28010 0.50238 -0.01861 0.06537 -0.01140 -0.00555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.137244 0.022423 -0.009868 -0.071477 -0.213522 -0.020563 -0.011052 -0.222812 0.011076 0.003525 -0.002745 0.024570 0.001173 0.001144 0.001848 0.001250 0.002618 0.004451 0.003407 0.001506 0.003866 0.000757 -0.120229 -0.022129 0.010391 -0.055884 -0.199030 -0.014212 -0.003455 -0.194815 -0.002873 -0.000864 0.005563 -0.016196 -0.000523 -0.000553 -0.000674 -0.000256 -0.000813 -0.002230 -0.001699 -0.001035 -0.002701 -0.000327 0.257473 -0.000294 -0.000523 0.127361 0.412552 0.034775 0.014507 0.417626 -0.008203 -0.002661 -0.002818 -0.008373 -0.000650 -0.000592 -0.001174 -0.000994 -0.001805 -0.002221 -0.001708 -0.000471 -0.001165 -0.000430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008827 -0.012193 0.023144 -0.006759 -0.010426 -0.004551 -0.002788 -0.004789 0.020281 -0.005296 0.001663 0.006263 0.000470 0.000214 0.001114 0.001303 0.002281 0.001505 -0.000305 0.000482 0.001607 0.000351 0.031256 -0.003876 0.004944 0.012160 0.038095 0.003178 0.001017 0.037207 0.002373 -0.001375 0.000300 -0.000830 -0.000009 0.000140 -0.000183 -0.000515 -0.000046 0.001329 0.000953 0.001393 0.004678 -0.000143 -0.069747 -0.002950 0.000012 -0.032056 -0.115325 -0.008342 -0.002948 -0.121300 -0.000471 0.000749 0.001567 -0.001968 -0.000013 0.000017 -0.000043 -0.000257 0.000396 0.000054 0.000003 0.000264 0.000718 -0.000038 0.9311 0.3645 -0.0092 -0.3561 0.9144 0.1926 0.0786 -0.176 0.9812 -0.141 -0.1315 0.2725 -24.143 -22.512 46.654 -8.615 -8.033 16.647 -8.053 -7.509 15.562 1 B 11 0.2535 0.9558 0.1489 0.0754 -0.173 0.982 0.9644 -0.2377 -0.116 -0.0258 -1.0E-4 0.0259 -13.778 -0.038 13.816 -4.916 -0.014 4.93 -4.596 -0.013 4.609 2 H 1 0.8305 -0.5327 -0.1629 0.0795 -0.1761 0.9812 0.5514 0.8278 0.1039 -0.0257 -1.0E-4 0.0258 -13.704 -0.066 13.77 -4.89 -0.024 4.914 -4.571 -0.022 4.593 3 H 1 0.9377 0.3476 -0.0013 -0.3416 0.9224 0.1803 0.0639 -0.1686 0.9836 -0.074 -0.0596 0.1336 -9.93 -8.004 17.934 -3.543 -2.856 6.399 -3.312 -2.67 5.982 4 C 13 0.4896 0.8626 0.1274 0.8698 -0.4731 -0.14 0.0605 -0.1793 0.9819 -0.222 -0.214 0.436 -8.561 -8.253 16.814 -3.055 -2.945 6.0 -2.856 -2.753 5.609 5 N 14 0.8787 0.4768 0.0205 -0.4724 0.8628 0.1803 0.0683 -0.1682 0.9834 -0.023 -0.0135 0.0364 -3.081 -1.807 4.887 -1.099 -0.645 1.744 -1.028 -0.603 1.63 6 C 13 0.9505 0.3107 -0.0019 -0.3056 0.936 0.1745 0.056 -0.1652 0.9847 -0.012 -0.0031 0.0151 -1.606 -0.415 2.021 -0.573 -0.148 0.721 -0.536 -0.138 0.674 7 C 13 0.9571 -0.2698 -0.1062 0.2844 0.9446 0.1638 0.0562 -0.187 0.9808 -0.2256 -0.2173 0.4429 -8.701 -8.38 17.081 -3.105 -2.99 6.095 -2.902 -2.795 5.698 8 N 14 -0.5767 0.796 0.184 0.0674 -0.1781 0.9817 0.8142 0.5785 0.049 -0.0177 -0.008 0.0256 -9.431 -4.244 13.675 -3.365 -1.514 4.879 -3.146 -1.416 4.561 9 H 1 0.5635 0.8211 0.0911 0.0771 -0.162 0.9838 0.8225 -0.5473 -0.1545 -0.0044 -0.0029 0.0073 -2.355 -1.543 3.898 -0.84 -0.551 1.391 -0.786 -0.515 1.3 10 H 1 0.0124 -0.1803 0.9835 0.9824 -0.1811 -0.0456 0.1863 0.9668 0.1749 -0.0031 -0.0031 0.0062 -1.655 -1.635 3.291 -0.591 -0.584 1.174 -0.552 -0.546 1.098 11 H 1 -0.1406 0.9704 0.1964 0.0613 -0.1895 0.98 0.9882 0.1498 -0.0329 -0.0175 -0.008 0.0255 -9.338 -4.292 13.63 -3.332 -1.532 4.864 -3.115 -1.432 4.547 12 H 1 -0.1479 0.5925 0.7919 -0.202 0.7657 -0.6106 0.9681 0.2503 -0.0064 -7.0E-4 -6.0E-4 0.0013 -0.088 -0.085 0.174 -0.032 -0.03 0.062 -0.029 -0.028 0.058 13 C 13 -0.0803 0.0013 0.9968 -0.1224 0.9924 -0.0112 0.9892 0.1229 0.0795 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.309 0.631 -0.115 -0.11 0.225 -0.107 -0.103 0.21 14 H 1 0.1388 -0.2198 0.9656 -0.3292 0.9094 0.2543 0.934 0.3532 -0.0538 -0.0012 -0.0011 0.0023 -0.16 -0.146 0.306 -0.057 -0.052 0.109 -0.053 -0.049 0.102 15 C 13 0.306 -0.1857 0.9337 -0.4234 0.8519 0.3082 0.8527 0.4896 -0.1821 -0.0011 -0.001 0.0021 -0.593 -0.532 1.125 -0.212 -0.19 0.401 -0.198 -0.177 0.375 16 H 1 -0.3316 0.6962 -0.6367 -0.3023 0.5609 0.7708 0.8937 0.448 0.0245 -0.0023 -0.0015 0.0038 0.164 0.108 -0.272 0.058 0.039 -0.097 0.055 0.036 -0.091 17 O 17 -0.269 0.7371 0.62 -0.0066 -0.6451 0.7641 0.9631 0.2014 0.1784 -0.0027 -0.0023 0.005 -0.367 -0.306 0.673 -0.131 -0.109 0.24 -0.122 -0.102 0.224 18 C 13 -0.1854 -0.2986 0.9362 1.0E-4 0.9527 0.3039 0.9827 -0.0564 0.1766 -0.0019 -0.0017 0.0036 -1.013 -0.906 1.918 -0.361 -0.323 0.685 -0.338 -0.302 0.64 19 H 1 -0.4247 -0.1838 0.8865 -0.2268 0.9696 0.0924 0.8765 0.1618 0.4534 -0.0012 -0.0011 0.0023 -0.637 -0.599 1.236 -0.227 -0.214 0.441 -0.212 -0.2 0.412 20 H 1 -0.5305 0.2005 0.8236 -0.0457 0.9634 -0.264 0.8464 0.1777 0.502 -0.004 -0.003 0.007 -2.136 -1.587 3.723 -0.762 -0.566 1.328 -0.713 -0.529 1.242 21 H 1 PT43477.800S 2024-09-20T00:01:51.000 -19.30845 -14.49310 -14.48407 -10.36501 -10.35616 -10.33813 -10.33683 -10.33680 -10.29260 -6.78929 -1.17802 -1.11991 -0.98949 -0.86532 -0.85484 -0.80460 -0.74292 -0.70568 -0.66689 -0.66431 -0.61864 -0.58075 -0.56829 -0.56375 -0.54960 -0.54031 -0.53305 -0.52529 -0.50287 -0.47165 -0.44292 -0.43550 -0.41191 -0.40820 -0.37219 -0.34377 -0.32452 -0.19252 0.09854 0.10323 0.13405 0.13592 0.15415 0.15694 0.17904 0.18413 0.19127 0.19857 0.20728 0.21280 0.23428 0.25579 0.26441 0.26670 0.27668 0.30131 0.32913 0.33773 0.35043 0.36293 0.39470 0.41648 0.43679 0.45410 0.45840 0.47373 0.50276 0.50450 0.53763 0.55149 0.55802 0.56271 0.56789 0.56889 0.57722 0.60218 0.61148 0.63928 0.64834 0.66032 0.69162 0.71171 0.71646 0.72559 0.73990 0.74602 0.75082 0.75867 0.76501 0.77257 0.78347 0.79442 0.82025 0.84726 0.85913 0.88373 0.90008 0.90582 0.91858 0.93121 0.96367 1.03027 1.06637 1.07053 1.07788 1.10035 1.12108 1.15737 1.16116 1.20308 1.22678 1.27578 1.28438 1.28687 1.29382 1.32286 1.34638 1.37156 1.38372 1.42367 1.45893 1.46910 1.53491 1.56444 1.57359 1.58601 1.60642 1.61542 1.64408 1.66175 1.69795 1.72787 1.75811 1.78652 1.79654 1.81576 1.81902 1.84633 1.85825 1.86243 1.88282 1.89297 1.91679 1.92709 1.93427 1.97067 1.98538 1.99740 1.99884 2.00987 2.02344 2.03521 2.05776 2.07080 2.13537 2.14232 2.17122 2.18192 2.22102 2.25620 2.26604 2.28935 2.34388 2.34716 2.36914 2.38166 2.40171 2.41450 2.45247 2.47787 2.50043 2.50967 2.57987 2.60001 2.70630 2.73434 2.76385 2.76557 2.77889 2.81591 2.81904 2.82967 2.86353 2.89686 2.91387 2.94575 2.95459 2.97019 2.98371 3.01111 3.13858 3.14463 3.15974 3.19033 3.24791 3.45949 3.54983 3.63433 3.66446 3.72835 -19.30846 -14.48958 -14.48049 -10.36501 -10.35613 -10.33784 -10.33675 -10.33604 -10.29260 -6.78562 -1.17803 -1.11436 -0.98121 -0.86526 -0.85100 -0.80456 -0.73727 -0.70377 -0.66643 -0.65641 -0.61832 -0.58000 -0.56806 -0.56167 -0.53445 -0.53070 -0.52608 -0.52386 -0.50257 -0.47161 -0.44288 -0.43525 -0.40498 -0.38281 -0.36801 -0.32453 -0.32237 0.03299 0.09855 0.11086 0.13518 0.14916 0.15708 0.16979 0.17953 0.18455 0.19189 0.20017 0.20746 0.21296 0.23604 0.25827 0.26535 0.26882 0.27943 0.30227 0.33550 0.33846 0.35067 0.36325 0.39506 0.41676 0.43725 0.46063 0.47048 0.48918 0.50358 0.50725 0.53843 0.55488 0.56115 0.56457 0.56851 0.57094 0.57941 0.60296 0.61295 0.64078 0.64948 0.66105 0.69522 0.71200 0.71887 0.72618 0.74043 0.74638 0.75100 0.76091 0.76558 0.77370 0.78670 0.79825 0.82318 0.84923 0.86240 0.88555 0.90394 0.91279 0.92927 0.93651 0.96691 1.03244 1.07032 1.07490 1.09917 1.10177 1.12477 1.16121 1.17938 1.20616 1.22952 1.28084 1.28453 1.28914 1.29599 1.32342 1.34773 1.37393 1.38803 1.42608 1.46428 1.49281 1.54468 1.56822 1.57407 1.58726 1.60821 1.61561 1.64413 1.66198 1.69869 1.73514 1.75818 1.78756 1.79717 1.81848 1.82148 1.84886 1.85855 1.86570 1.88326 1.89379 1.91788 1.93022 1.93498 1.97261 1.98653 1.99980 2.00885 2.01171 2.02479 2.03754 2.05829 2.08073 2.13759 2.14625 2.17211 2.18357 2.22447 2.26048 2.26607 2.29097 2.34411 2.34825 2.37011 2.38491 2.40173 2.41463 2.45558 2.48134 2.50079 2.51003 2.59030 2.60415 2.71176 2.73452 2.76483 2.77309 2.78338 2.81679 2.82918 2.83944 2.86355 2.89690 2.91394 2.94601 2.95936 2.97608 2.98878 3.01121 3.14013 3.14728 3.16003 3.19344 3.24793 3.46260 3.54986 3.63794 3.66452 3.73037 2-A. -1.81730353e-01 1.37089338e+00 5.97576008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4619 3.4845 1.5189 3.8291 -45.3262 -66.5267 -63.8808 -4.4919 -0.5074 -4.2390 13.2517 -7.9488 -5.3029 -4.4919 -0.5074 -4.2390 -48.4477 49.0589 9.0075 7.4878 1.0044 3.3957 12.5312 7.5800 8.0019 -8.6154 -2035.1538 -601.3853 -180.5164 -16.0890 -21.4841 -60.0373 -23.0190 4.2935 -19.0889 -476.1612 -440.6204 -129.2450 -25.1993 -14.3366 -0.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -444.9029641 0.756603 0. 0.750033 6.228E-9 9.348E-7 10.4670225,-5.7974914,-4.669531,-1.0565909,-0.1773545,-3.3707062 C01 [X(C6H12B1N2O1)] 0.3845793 -0.9761206 -1.0810916 0.000000886 0.000000123 0.000000719 -0.000001109 -0.000001473 0.000000582 -0.000001664 -0.000000389 0.000000017 -0.000000776 0.000001830 -0.000000833 0.000000824 -0.000002016 0.000002536 -0.000000238 0.000000420 0.000002365 0.000000575 -0.000000647 -0.000000392 -0.000000546 0.000000745 0.000000396 -0.000000649 0.000000124 0.000001232 0.000000128 -0.000000443 0.000001471 0.000000686 0.000000559 0.000000424 -0.000000042 -0.000000219 0.000000383 0.000000703 0.000001835 -0.000000636 0.000000485 -0.000000253 -0.000001256 0.000000223 -0.000000633 -0.000001049 0.000000871 0.000000614 -0.000000302 -0.000000074 -0.000000159 -0.000000078 -0.000000708 -0.000001157 -0.000001657 -0.000000430 0.000000746 -0.000001158 0.000000115 0.000000275 -0.000001203 -0.000000089 0.000000352 0.000000055 0.000000830 -0.000000235 -0.000001615 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.3372,1.275,2.2779;-.8508,1.4727,2.1434;.9367,1.625,3.273;1.1006,.5862,1.1784;2.4488,.2933,1.1387;2.7905,-.3497,-.0328;1.6484,-.4733,-.7571;.6342,.0975,-.0222;3.0772,.5385,1.8895;3.8048,-.6639,-.2576;1.4837,-.92,-1.7327;-.352,.1355,-.2823;-4.4379,.6215,-1.0134;-4.9685,.2264,-.1463;-3.1157,.5344,-1.1722;-2.609,.9436,-2.0503;-2.222,-.0367,-.338;-2.6934,-.5892,.8719;-3.1996,.1761,1.4817;-3.3863,-1.4243,.675;-1.8131,-.9497,1.4172;-5.0255,1.118,-1.7855; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 60 C1[X(C6H12BN2O)] 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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.3372,1.275,2.2779;-.8508,1.4727,2.1434;.9367,1.625,3.273;1.1006,.5862,1.1784;2.4488,.2933,1.1387;2.7905,-.3497,-.0328;1.6484,-.4733,-.7571;.6342,.0975,-.0222;3.0772,.5385,1.8895;3.8048,-.6639,-.2576;1.4837,-.92,-1.7327;-.352,.1355,-.2823;-4.4379,.6215,-1.0134;-4.9685,.2264,-.1463;-3.1157,.5344,-1.1722;-2.609,.9436,-2.0503;-2.222,-.0367,-.338;-2.6934,-.5892,.8719;-3.1996,.1761,1.4817;-3.3863,-1.4243,.675;-1.8131,-.9497,1.4172;-5.0255,1.118,-1.7855; 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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 12 1 16 12 1 1 1 1 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 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 0 1 0 0 1 1 1 1 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 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_OMe_a.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 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 13 13 13 15 15 17 18 18 18 2 3 4 19 19 19 5 8 6 9 7 10 8 11 12 14 15 22 16 17 18 19 20 21 1.2119 1.2133 1.5054 3.7882 2.7633 4.7346 1.3802 1.3776 1.3793 1.0093 1.3581 1.0854 1.3764 1.0856 1.0207 1.0906 1.3346 1.0899 1.0932 1.3494 1.4112 1.1017 1.1029 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 15 13 13 16 15 17 17 17 19 19 20 1 2 2 3 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 18 18 18 18 18 18 19 19 19 19 3 4 4 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 15 22 22 16 17 17 18 19 20 21 20 21 21 18 3 18 18 121.8968 119.3846 118.7166 127.8401 128.8431 103.3169 111.4325 122.3549 126.2119 106.6804 122.8499 130.4696 107.2866 130.1209 122.5924 111.2826 122.4145 126.2531 123.5702 117.7767 118.6522 122.0272 127.6068 110.3659 118.3235 110.8674 110.6891 106.674 109.6445 108.7806 110.1278 83.6207 12.3781 93.8962 91.181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 4 4 1 1 19 19 2 2 -1 -2 146.3477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 50.72 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 2 2 3 3 5 8 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 14 14 22 22 13 16 15 15 15 17 17 17 20 20 20 21 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 15 15 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 19 19 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 17 17 18 18 18 19 19 19 19 19 19 19 19 19 5 8 5 8 18 18 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 16 17 16 17 18 18 19 20 21 1 2 3 1 2 3 1 2 3 178.9512 -1.0711 -0.5501 179.4276 -42.6486 34.7523 179.808 -0.4868 -0.1742 179.531 -179.6696 -2.0899 0.3123 177.8919 -0.0238 179.9052 -179.7151 0.2139 0.2151 -179.8724 -179.7065 0.206 -0.3404 -177.8066 179.739 2.2729 -179.7221 0.3967 -0.0808 -179.962 -1.7788 178.3286 -58.8797 63.0277 -177.1642 -77.2012 -72.0963 -84.186 160.2824 165.3873 153.2975 39.7974 44.9022 32.8125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00084 0.00149 0.00467 0.00564 0.00604 0.00797 0.00842 0.01157 0.01205 0.01802 0.01948 0.02005 0.02697 0.02884 0.03019 0.03472 0.03924 0.04461 0.04723 0.05087 0.05533 0.07788 0.08579 0.09841 0.10011 0.10080 0.10643 0.10705 0.10789 0.12654 0.13358 0.13708 0.16354 0.19060 0.20234 0.22293 0.22543 0.23271 0.29147 0.30712 0.32712 0.33477 0.34147 0.35237 0.36199 0.36629 0.37207 0.37485 0.38276 0.38420 0.39009 0.40886 0.43928 0.45434 0.46896 0.49356 0.50576 0.57362 0.66224 Angle between quadratic step and forces= 72.46 degrees. 1 2 0.00005384 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.29014 2.29278 2.84474 7.15872 5.22180 8.94717 2.60821 2.60328 2.60652 1.90737 2.56640 2.05108 2.60110 2.05149 1.92877 2.06095 2.52203 2.05965 2.06588 2.54994 2.66671 2.08195 2.08416 2.07208 2.12750 2.08366 2.07200 2.23123 2.24874 1.80322 1.94486 2.13550 2.20281 1.86192 2.14414 2.27712 1.87250 2.27104 2.13964 1.94225 2.13654 2.20353 2.15671 2.05559 2.07087 2.12978 2.22716 1.92625 2.06514 1.93500 1.93189 1.86181 1.91366 1.89858 1.92209 1.45946 0.21604 1.63880 1.59141 2.55425 0.88523 3.12329 -0.01869 -0.00960 3.13160 -0.74436 0.60654 3.13824 -0.00850 -0.00304 3.13341 -3.13583 -0.03648 0.00545 3.10480 -0.00042 3.13994 -3.13662 0.00373 0.00375 -3.13937 -3.13647 0.00360 -0.00594 -3.10331 3.13704 0.03967 -3.13674 0.00692 -0.00141 -3.14093 -0.03105 3.11242 -1.02764 1.10004 -3.09210 -1.34741 -1.25832 -1.46932 2.79746 2.88655 2.67555 0.69460 0.78369 0.57269 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 -0.00000 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 0.00000 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 0.00000 -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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00019 -0.00023 -0.00021 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00009 0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00006 -0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00007 0.00001 0.00008 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00019 -0.00023 -0.00021 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00009 0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00006 -0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00007 0.00001 0.00008 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 2.29014 2.29277 2.84473 7.15853 5.22157 8.94696 2.60822 2.60328 2.60652 1.90737 2.56640 2.05108 2.60110 2.05149 1.92877 2.06095 2.52203 2.05965 2.06588 2.54994 2.66671 2.08195 2.08416 2.07208 2.12750 2.08365 2.07200 2.23123 2.24874 1.80322 1.94486 2.13549 2.20282 1.86193 2.14414 2.27712 1.87250 2.27104 2.13964 1.94225 2.13653 2.20353 2.15670 2.05559 2.07087 2.12978 2.22716 1.92625 2.06513 1.93500 1.93189 1.86182 1.91366 1.89858 1.92210 1.45948 0.21604 1.63882 1.59143 2.55422 0.88521 3.12338 -0.01864 -0.00955 3.13162 -0.74443 0.60660 3.13821 -0.00855 -0.00304 3.13338 -3.13579 -0.03651 0.00545 3.10474 -0.00042 3.13994 -3.13660 0.00376 0.00376 -3.13937 -3.13647 0.00358 -0.00594 -3.10324 3.13705 0.03975 -3.13675 0.00691 -0.00139 -3.14092 -0.03104 3.11242 -1.02761 1.10008 -3.09205 -1.34745 -1.25836 -1.46937 2.79743 2.88651 2.67551 0.69456 0.78364 0.57264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000155 0.000054 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.122434e-10 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 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 13 13 13 15 15 17 18 18 18 2 3 4 19 19 19 5 8 6 9 7 10 8 11 12 14 15 22 16 17 18 19 20 21 1.2119 1.2133 1.5054 3.7882 2.7633 4.7346 1.3802 1.3776 1.3793 1.0093 1.3581 1.0854 1.3764 1.0856 1.0207 1.0906 1.3346 1.0899 1.0932 1.3494 1.4112 1.1017 1.1029 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 14 14 15 13 13 16 15 17 17 17 19 19 20 1 2 2 3 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 18 18 18 18 18 18 19 19 19 19 3 4 4 5 8 8 6 9 9 7 10 10 8 11 11 7 12 12 15 22 22 16 17 17 18 19 20 21 20 21 21 18 3 18 18 121.8968 119.3846 118.7166 127.8401 128.8431 103.3169 111.4325 122.3549 126.2119 106.6804 122.8499 130.4696 107.2866 130.1209 122.5924 111.2826 122.4145 126.2531 123.5702 117.7767 118.6522 122.0272 127.6068 110.3659 118.3235 110.8674 110.6891 106.674 109.6445 108.7806 110.1278 83.6207 12.3781 93.8962 91.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 4 1 19 2 -1 146.3477 -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 2 2 3 3 5 8 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 6 6 11 11 14 14 22 22 13 16 15 15 15 17 17 17 20 20 20 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 15 15 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 19 19 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 17 17 18 18 18 19 19 19 19 19 19 19 19 5 8 5 8 18 18 6 9 6 9 7 12 7 12 7 10 7 10 8 11 8 11 4 12 4 12 16 17 16 17 18 18 19 20 21 1 2 3 1 2 3 1 2 178.9512 -1.0711 -0.5501 179.4276 -42.6486 34.7523 179.808 -0.4868 -0.1742 179.531 -179.6696 -2.0899 0.3123 177.8919 -0.0238 179.9052 -179.7151 0.2139 0.2151 -179.8724 -179.7065 0.206 -0.3404 -177.8066 179.739 2.2729 -179.7221 0.3967 -0.0808 -179.962 -1.7788 178.3286 -58.8797 63.0277 -177.1642 -77.2012 -72.0963 -84.186 160.2824 165.3873 153.2975 39.7974 44.9022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 38 37 490.7972825324 22 22 22 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 -0.0115144757 0.000000 1.211891 0.000000 1.213285 2.120047 0.000000 1.505369 2.350557 2.343785 0.000000 2.592355 3.645252 2.935160 1.380207 0.000000 3.741347 4.616955 4.273664 2.280073 1.379310 0.000000 3.739956 4.294881 4.599049 2.273516 2.195959 1.358082 0.000000 2.601006 2.964138 3.644595 1.377597 2.163019 2.202255 1.376443 0.000000 2.863664 4.045537 2.770574 2.101140 1.009336 2.136865 3.173275 3.133241 0.000000 4.713020 5.657291 5.092193 3.307227 2.169033 1.085383 2.221683 3.269258 2.566208 0.000000 4.713581 5.118515 5.642135 3.300021 3.263205 2.218794 1.085601 2.164007 4.217480 2.762113 0.000000 2.885889 2.814393 4.064446 2.108776 3.144620 3.189585 2.144274 1.020662 4.079048 4.233096 2.566648 0.000000 5.836273 4.853562 6.947456 5.956548 7.222590 7.359040 6.189330 5.194556 8.056700 8.376528 6.161081 4.179134 0.000000 5.926814 4.873496 6.965564 6.222382 7.528037 7.781199 6.681761 5.605529 8.305080 8.819059 6.742496 4.619337 1.090610 0.000000 4.937035 4.123448 6.113183 4.827513 6.030038 6.079745 4.887169 3.946504 6.908352 7.082771 4.856294 2.930656 1.334599 2.140159 0.000000 5.246278 4.577962 6.432252 4.930851 6.014456 5.907483 4.669683 3.917587 6.929563 6.850924 4.508239 2.978728 2.126915 3.115534 1.093217 0.000000 3.887595 3.211819 5.077219 3.704996 4.909715 5.031516 3.917389 2.876690 5.776981 6.059850 4.056723 1.878653 2.408293 2.765757 1.349371 2.010641 0.000000 3.825835 3.043534 4.883199 3.983730 5.224186 5.563229 4.638806 3.513394 5.967146 6.596105 4.933728 2.709120 2.839572 2.622532 2.370454 3.300840 1.411161 0.000000 3.788229 2.763258 4.734640 4.330351 5.659998 6.200962 5.379353 4.118981 6.300422 7.265877 5.785109 3.349945 2.820921 2.404589 2.679353 3.662383 2.076719 1.101722 0.000000 4.870380 4.120381 5.893747 4.942475 6.100274 6.309443 5.320119 4.355058 6.863237 7.291116 5.456033 3.543481 2.853415 2.429555 2.705978 3.693058 2.075441 1.102890 1.801980 0.000000 3.211608 2.705825 4.199361 3.302433 4.448211 4.863770 4.115448 3.026229 5.133503 5.869269 4.559835 2.490152 3.907180 3.712682 3.256449 4.030105 2.020304 1.096498 1.787161 1.803044 0.000000 6.730141 5.743659 7.835400 6.826147 8.068174 8.143478 6.937630 6.015188 8.915966 9.136936 6.820936 5.006591 1.089921 1.866887 2.089025 2.437145 3.359808 3.926143 3.859542 3.899309 4.985188 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:-1.1873,-2.112,-.5362;.0079,-2.265,-.6659;-1.9668,-3.036,-.6398;-1.7292,-.7371,-.2495;-3.0482,-.3631,-.0909;-3.1617,.9873,.1663;-1.9001,1.49,.1741;-1.0418,.4449,-.082;-3.8093,-1.0219,-.1654;-4.1169,1.4791,.3204;-1.5525,2.505,.34;-.0227,.494,-.1108;4.1372,.2763,-.4471;4.4718,-.5206,.218;2.8726,.6971,-.5167;2.5639,1.4957,-1.1965;1.8151,.248,.191;2.0188,-.8135,1.0983;2.4097,-1.7035,.5796;2.7167,-.5141,1.898;1.038,-1.0557,1.5245;4.8805,.7461,-1.0911; 2.7845250 0.5588476 0.4980227 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -444.902964129842 -444.902964130 1 0.7566 4.401639890061e+02 -2.014253048873e+03 6.384003276803e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770370 LenY= 1572725829 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. 0.7566 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6627 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575285. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.77D-14 1.45D-09 XBig12= 1.05D+02 4.12D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.77D-14 1.45D-09 XBig12= 1.20D+01 5.99D-01. 66 vectors produced by pass 2 Test12= 1.77D-14 1.45D-09 XBig12= 2.28D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 1.77D-14 1.45D-09 XBig12= 3.72D-03 1.64D-02. 66 vectors produced by pass 4 Test12= 1.77D-14 1.45D-09 XBig12= 3.40D-05 1.14D-03. 66 vectors produced by pass 5 Test12= 1.77D-14 1.45D-09 XBig12= 2.99D-07 9.52D-05. 63 vectors produced by pass 6 Test12= 1.77D-14 1.45D-09 XBig12= 2.66D-09 6.73D-06. 26 vectors produced by pass 7 Test12= 1.77D-14 1.45D-09 XBig12= 2.31D-11 6.72D-07. 4 vectors produced by pass 8 Test12= 1.77D-14 1.45D-09 XBig12= 1.63D-13 4.12D-08. 3 vectors produced by pass 9 Test12= 1.77D-14 1.45D-09 XBig12= 1.46D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 492 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.567 -11.449 115.251 -6.315 4.538 66.338 122.273 -7.927 112.187 -4.754 2.924 72.121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H C H O C H H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 13 1 17 13 1 1 1 1 0.05124 -0.00680 -0.00680 -0.02390 0.05753 -0.00206 -0.00610 0.05858 -0.00314 -0.00069 -0.00041 -0.00310 -0.00002 -0.00000 0.00021 -0.00000 -0.00139 0.00134 -0.00001 0.00004 -0.00001 -0.00000 73.49025 -30.37548 -30.40738 -26.86498 18.58793 -2.31908 -6.86246 18.92762 -14.02340 -3.08536 -1.85210 -13.85318 -0.02752 -0.00548 0.23801 -0.00937 0.83973 1.50611 -0.05581 0.19598 -0.03419 -0.01663 26.22315 -10.83873 -10.85011 -9.58609 6.63264 -0.82751 -2.44870 6.75385 -5.00390 -1.10093 -0.66088 -4.94316 -0.00982 -0.00196 0.08493 -0.00334 0.29964 0.53742 -0.01991 0.06993 -0.01220 -0.00593 24.51371 -10.13217 -10.14281 -8.96119 6.20027 -0.77356 -2.28907 6.31358 -4.67770 -1.02917 -0.61779 -4.62092 -0.00918 -0.00183 0.07939 -0.00313 0.28010 0.50239 -0.01862 0.06537 -0.01141 -0.00555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.137244 0.022423 -0.009868 -0.071477 -0.213522 -0.020563 -0.011052 -0.222812 0.011076 0.003525 -0.002745 0.024570 0.001173 0.001144 0.001848 0.001250 0.002618 0.004451 0.003407 0.001506 0.003866 0.000757 -0.120229 -0.022129 0.010391 -0.055884 -0.199030 -0.014212 -0.003455 -0.194815 -0.002873 -0.000864 0.005563 -0.016197 -0.000523 -0.000553 -0.000674 -0.000256 -0.000813 -0.002230 -0.001699 -0.001035 -0.002701 -0.000327 0.257473 -0.000294 -0.000523 0.127361 0.412552 0.034775 0.014507 0.417626 -0.008203 -0.002661 -0.002818 -0.008373 -0.000650 -0.000592 -0.001174 -0.000994 -0.001805 -0.002221 -0.001708 -0.000471 -0.001165 -0.000430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008827 -0.012193 0.023144 -0.006759 -0.010426 -0.004551 -0.002788 -0.004789 0.020281 -0.005296 0.001663 0.006263 0.000470 0.000214 0.001114 0.001303 0.002281 0.001505 -0.000305 0.000482 0.001607 0.000351 0.031257 -0.003876 0.004944 0.012160 0.038095 0.003178 0.001017 0.037207 0.002373 -0.001375 0.000300 -0.000830 -0.000009 0.000140 -0.000183 -0.000515 -0.000046 0.001329 0.000953 0.001393 0.004678 -0.000143 -0.069747 -0.002950 0.000012 -0.032056 -0.115325 -0.008342 -0.002948 -0.121300 -0.000471 0.000749 0.001567 -0.001968 -0.000013 0.000017 -0.000043 -0.000257 0.000396 0.000054 0.000003 0.000264 0.000718 -0.000038 0.9311 0.3645 -0.0092 -0.3561 0.9144 0.1926 0.0786 -0.176 0.9812 -0.141 -0.1315 0.2725 -24.143 -22.512 46.654 -8.615 -8.033 16.647 -8.053 -7.509 15.562 1 B 11 0.2535 0.9558 0.1489 0.0754 -0.173 0.982 0.9644 -0.2377 -0.116 -0.0258 -1.0E-4 0.0259 -13.778 -0.038 13.816 -4.916 -0.014 4.93 -4.596 -0.013 4.609 2 H 1 0.8305 -0.5327 -0.1629 0.0795 -0.1761 0.9812 0.5514 0.8278 0.1039 -0.0257 -1.0E-4 0.0258 -13.704 -0.066 13.77 -4.89 -0.024 4.914 -4.571 -0.022 4.593 3 H 1 0.9377 0.3476 -0.0013 -0.3416 0.9224 0.1803 0.0639 -0.1686 0.9836 -0.074 -0.0596 0.1336 -9.93 -8.004 17.934 -3.543 -2.856 6.399 -3.312 -2.67 5.982 4 C 13 0.4896 0.8626 0.1274 0.8698 -0.4731 -0.14 0.0605 -0.1793 0.9819 -0.222 -0.214 0.436 -8.561 -8.253 16.814 -3.055 -2.945 6.0 -2.856 -2.753 5.609 5 N 14 0.8787 0.4768 0.0205 -0.4724 0.8628 0.1803 0.0683 -0.1682 0.9834 -0.023 -0.0135 0.0364 -3.081 -1.807 4.887 -1.099 -0.645 1.744 -1.028 -0.603 1.63 6 C 13 0.9505 0.3107 -0.0019 -0.3056 0.936 0.1744 0.056 -0.1652 0.9847 -0.012 -0.0031 0.0151 -1.606 -0.415 2.021 -0.573 -0.148 0.721 -0.536 -0.138 0.674 7 C 13 0.9571 -0.2698 -0.1062 0.2844 0.9446 0.1638 0.0562 -0.187 0.9808 -0.2256 -0.2173 0.4429 -8.701 -8.38 17.081 -3.105 -2.99 6.095 -2.902 -2.795 5.698 8 N 14 -0.5767 0.796 0.184 0.0674 -0.1781 0.9817 0.8142 0.5785 0.049 -0.0177 -0.008 0.0256 -9.431 -4.244 13.675 -3.365 -1.514 4.879 -3.146 -1.416 4.561 9 H 1 0.5635 0.8211 0.0911 0.0771 -0.162 0.9838 0.8225 -0.5473 -0.1545 -0.0044 -0.0029 0.0073 -2.355 -1.543 3.898 -0.84 -0.551 1.391 -0.786 -0.515 1.3 10 H 1 0.0124 -0.1803 0.9835 0.9824 -0.1811 -0.0456 0.1863 0.9668 0.1749 -0.0031 -0.0031 0.0062 -1.655 -1.635 3.291 -0.591 -0.584 1.174 -0.552 -0.546 1.098 11 H 1 -0.1406 0.9704 0.1964 0.0613 -0.1895 0.98 0.9882 0.1498 -0.0329 -0.0175 -0.008 0.0255 -9.338 -4.292 13.63 -3.332 -1.532 4.864 -3.115 -1.432 4.547 12 H 1 -0.1479 0.5925 0.7919 -0.202 0.7657 -0.6106 0.9681 0.2503 -0.0064 -7.0E-4 -6.0E-4 0.0013 -0.088 -0.085 0.174 -0.032 -0.03 0.062 -0.029 -0.028 0.058 13 C 13 -0.0803 0.0013 0.9968 -0.1224 0.9924 -0.0112 0.9892 0.1229 0.0795 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.309 0.631 -0.115 -0.11 0.225 -0.107 -0.103 0.21 14 H 1 0.1388 -0.2198 0.9656 -0.3292 0.9094 0.2543 0.934 0.3532 -0.0538 -0.0012 -0.0011 0.0023 -0.16 -0.146 0.306 -0.057 -0.052 0.109 -0.053 -0.049 0.102 15 C 13 0.306 -0.1857 0.9337 -0.4234 0.8519 0.3082 0.8527 0.4896 -0.1821 -0.0011 -0.001 0.0021 -0.593 -0.532 1.125 -0.212 -0.19 0.401 -0.198 -0.177 0.375 16 H 1 -0.3316 0.6962 -0.6367 -0.3023 0.5609 0.7708 0.8937 0.448 0.0245 -0.0023 -0.0015 0.0038 0.164 0.108 -0.272 0.058 0.039 -0.097 0.055 0.036 -0.091 17 O 17 -0.269 0.7371 0.62 -0.0066 -0.6451 0.7641 0.9631 0.2014 0.1784 -0.0027 -0.0023 0.005 -0.367 -0.306 0.673 -0.131 -0.109 0.24 -0.122 -0.102 0.224 18 C 13 -0.1854 -0.2986 0.9362 1.0E-4 0.9527 0.3039 0.9827 -0.0564 0.1766 -0.0019 -0.0017 0.0036 -1.013 -0.906 1.918 -0.361 -0.323 0.685 -0.338 -0.302 0.64 19 H 1 -0.4247 -0.1838 0.8865 -0.2268 0.9696 0.0924 0.8765 0.1618 0.4534 -0.0012 -0.0011 0.0023 -0.637 -0.599 1.236 -0.227 -0.214 0.441 -0.212 -0.2 0.412 20 H 1 -0.5305 0.2005 0.8236 -0.0457 0.9634 -0.264 0.8464 0.1777 0.502 -0.004 -0.003 0.007 -2.136 -1.587 3.723 -0.762 -0.566 1.328 -0.713 -0.529 1.242 21 H 1 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1756.700S 2024-09-20T00:04:22.000 -19.30845 -14.49310 -14.48407 -10.36501 -10.35616 -10.33813 -10.33683 -10.33680 -10.29260 -6.78929 -1.17802 -1.11991 -0.98949 -0.86532 -0.85484 -0.80460 -0.74292 -0.70568 -0.66689 -0.66431 -0.61864 -0.58075 -0.56829 -0.56375 -0.54960 -0.54031 -0.53305 -0.52529 -0.50287 -0.47165 -0.44292 -0.43550 -0.41191 -0.40820 -0.37219 -0.34377 -0.32452 -0.19252 0.09854 0.10323 0.13405 0.13592 0.15415 0.15694 0.17904 0.18413 0.19127 0.19857 0.20728 0.21280 0.23428 0.25579 0.26441 0.26670 0.27668 0.30131 0.32913 0.33773 0.35043 0.36293 0.39470 0.41648 0.43679 0.45410 0.45840 0.47373 0.50276 0.50450 0.53763 0.55149 0.55802 0.56271 0.56789 0.56889 0.57722 0.60218 0.61148 0.63928 0.64834 0.66032 0.69162 0.71171 0.71646 0.72559 0.73990 0.74602 0.75082 0.75867 0.76501 0.77257 0.78347 0.79442 0.82025 0.84726 0.85913 0.88373 0.90008 0.90582 0.91858 0.93121 0.96367 1.03027 1.06637 1.07053 1.07788 1.10035 1.12108 1.15737 1.16116 1.20308 1.22678 1.27578 1.28438 1.28687 1.29382 1.32286 1.34638 1.37156 1.38372 1.42367 1.45893 1.46910 1.53491 1.56444 1.57359 1.58601 1.60642 1.61542 1.64408 1.66175 1.69795 1.72787 1.75811 1.78652 1.79654 1.81576 1.81902 1.84633 1.85825 1.86243 1.88282 1.89297 1.91679 1.92709 1.93427 1.97067 1.98538 1.99740 1.99884 2.00987 2.02344 2.03521 2.05776 2.07080 2.13537 2.14232 2.17122 2.18192 2.22102 2.25620 2.26604 2.28935 2.34388 2.34716 2.36914 2.38166 2.40171 2.41450 2.45247 2.47787 2.50043 2.50967 2.57987 2.60001 2.70630 2.73434 2.76385 2.76557 2.77889 2.81591 2.81904 2.82967 2.86353 2.89686 2.91387 2.94575 2.95459 2.97019 2.98371 3.01111 3.13858 3.14463 3.15974 3.19033 3.24791 3.45949 3.54983 3.63433 3.66446 3.72835 -19.30846 -14.48958 -14.48048 -10.36501 -10.35613 -10.33784 -10.33675 -10.33604 -10.29260 -6.78562 -1.17803 -1.11436 -0.98121 -0.86526 -0.85100 -0.80456 -0.73727 -0.70377 -0.66643 -0.65641 -0.61832 -0.58000 -0.56806 -0.56167 -0.53445 -0.53070 -0.52608 -0.52386 -0.50257 -0.47161 -0.44288 -0.43525 -0.40498 -0.38281 -0.36801 -0.32453 -0.32237 0.03299 0.09855 0.11086 0.13518 0.14916 0.15708 0.16979 0.17953 0.18455 0.19189 0.20017 0.20746 0.21296 0.23604 0.25827 0.26535 0.26882 0.27943 0.30227 0.33550 0.33846 0.35067 0.36325 0.39506 0.41676 0.43725 0.46063 0.47048 0.48918 0.50358 0.50725 0.53843 0.55488 0.56115 0.56457 0.56851 0.57094 0.57941 0.60296 0.61295 0.64078 0.64948 0.66105 0.69522 0.71200 0.71887 0.72618 0.74043 0.74638 0.75100 0.76091 0.76558 0.77370 0.78670 0.79825 0.82318 0.84923 0.86240 0.88555 0.90394 0.91279 0.92927 0.93651 0.96691 1.03244 1.07032 1.07490 1.09917 1.10177 1.12477 1.16121 1.17938 1.20616 1.22952 1.28084 1.28453 1.28914 1.29599 1.32342 1.34773 1.37393 1.38803 1.42608 1.46428 1.49281 1.54468 1.56822 1.57407 1.58726 1.60821 1.61561 1.64413 1.66198 1.69869 1.73514 1.75818 1.78756 1.79717 1.81848 1.82148 1.84886 1.85855 1.86570 1.88326 1.89379 1.91788 1.93022 1.93498 1.97261 1.98653 1.99980 2.00885 2.01171 2.02479 2.03754 2.05829 2.08073 2.13759 2.14625 2.17211 2.18357 2.22447 2.26048 2.26607 2.29097 2.34411 2.34825 2.37011 2.38491 2.40173 2.41463 2.45558 2.48134 2.50079 2.51003 2.59030 2.60415 2.71176 2.73452 2.76483 2.77309 2.78338 2.81679 2.82918 2.83944 2.86355 2.89690 2.91394 2.94601 2.95936 2.97608 2.98878 3.01121 3.14013 3.14728 3.16003 3.19344 3.24793 3.46260 3.54986 3.63794 3.66452 3.73037 2-A. -1.81730114e-01 1.37089323e+00 5.97575714e-01 1.22567249e+02 -1.14494930e+01 1.15250509e+02 -6.31454139e+00 4.53772611e+00 6.63379664e+01 -9.8455 -8.1816 0.0008 0.0009 0.0012 1.8636 15.8792 26.9940 57.3444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4534 26.9709 57.3437 80.8196 95.8400 126.3867 213.4628 245.6856 270.2057 295.9546 333.9775 419.9399 517.8758 607.1606 613.6089 630.2736 675.7546 712.3475 724.0294 748.8894 798.2103 816.2165 860.3345 863.3067 926.7167 939.0886 956.2713 1003.4617 1048.4227 1089.0694 1130.9299 1167.4911 1182.9583 1185.2602 1229.0066 1281.0249 1300.6201 1331.6654 1360.5342 1416.5509 1435.4441 1456.0058 1470.4467 1482.2947 1491.3494 1556.9025 1658.1554 1740.8287 2538.1717 2620.2854 3036.4740 3132.6451 3191.0918 3195.1263 3222.0383 3296.9951 3299.7815 3318.5294 3531.0435 3723.8268 3.6195 3.2978 2.7364 4.1080 5.0571 4.6654 4.1563 1.8823 1.0828 2.0047 2.6576 1.0347 1.2882 2.1006 2.8390 3.1442 4.2143 1.2043 1.5179 1.7137 1.1053 1.4757 1.3480 1.2778 5.8281 2.6762 2.6292 1.1584 2.2107 1.4830 1.2491 1.2907 1.6510 1.4188 1.5071 3.1084 2.3483 3.3395 1.3232 1.1830 2.7641 2.1717 1.0404 1.1485 1.0770 3.7515 3.5072 4.8943 1.0585 1.1291 1.0339 1.1078 1.1048 1.0608 1.0990 1.0914 1.1178 1.1115 1.0863 1.0817 0.0005 0.0014 0.0053 0.0158 0.0274 0.0439 0.1116 0.0669 0.0466 0.1035 0.1747 0.1075 0.2036 0.4563 0.6298 0.7359 1.1339 0.3601 0.4688 0.5663 0.4149 0.5792 0.5879 0.5611 2.9490 1.3905 1.4166 0.6872 1.4317 1.0364 0.9412 1.0365 1.3612 1.1743 1.3412 3.0054 2.3405 3.4892 1.4430 1.3986 3.3556 2.7126 1.3254 1.4868 1.4113 5.3577 5.6814 8.7388 4.0176 4.5676 5.6168 6.4051 6.6283 6.3805 6.7225 6.9901 7.1713 7.2122 7.9798 8.8374 2.0690 2.3791 0.7307 5.3064 2.6086 3.2174 0.3270 6.9542 0.1281 7.0988 7.8610 3.0633 54.6865 3.5221 10.0221 0.0938 6.1924 49.9973 1.6817 1.7057 85.6918 26.0087 67.4580 4.6678 10.7729 51.5526 19.2363 11.3634 18.0540 29.3263 6.3494 15.0216 18.4830 2.7448 4.0437 158.8638 3.7677 6.0952 74.8529 6.4984 6.5423 4.2152 13.8039 5.9850 19.8903 119.5191 64.2353 209.1164 94.0772 188.9144 26.0943 19.7506 5.3110 2.1817 6.4401 4.0288 1.8626 0.0864 792.2381 102.2994 -0.17 -0.09 0.10 -0.18 -0.17 0.07 -0.23 -0.04 0.17 -0.08 -0.04 0.04 -0.05 0.05 0.06 0.04 0.07 -0.01 0.08 -0.00 -0.08 0.00 -0.07 -0.05 -0.09 0.10 0.12 0.08 0.14 -0.01 0.14 -0.02 -0.15 0.00 -0.13 -0.08 0.07 0.24 0.15 0.11 0.24 0.14 0.02 0.07 0.04 -0.01 0.07 0.05 0.01 -0.10 -0.09 0.05 -0.12 -0.12 0.21 -0.05 -0.13 -0.06 -0.07 -0.05 0.04 -0.26 -0.22 0.08 0.37 0.25 0.02 0.03 -0.11 0.01 0.07 -0.26 0.04 -0.00 -0.01 0.01 0.00 -0.03 0.01 -0.04 0.13 0.00 -0.05 0.16 -0.02 -0.00 -0.00 -0.01 0.03 -0.12 0.03 -0.07 0.23 0.00 -0.08 0.28 -0.03 0.01 -0.04 -0.02 0.06 -0.22 0.08 -0.05 0.19 -0.02 0.03 0.33 0.09 -0.06 -0.05 0.18 -0.15 -0.19 -0.02 0.01 -0.16 -0.14 0.12 -0.01 -0.06 0.06 0.15 -0.26 0.21 0.06 -0.20 0.16 -0.12 0.17 -0.12 0.24 -0.01 -0.04 0.04 -0.02 -0.04 -0.06 -0.02 -0.05 0.17 0.00 -0.02 0.01 0.01 -0.03 0.09 0.02 -0.02 0.02 0.01 -0.00 -0.10 0.00 -0.01 -0.12 0.01 -0.04 0.19 0.02 -0.02 0.07 0.02 0.01 -0.19 0.00 0.01 -0.14 -0.01 -0.11 -0.04 -0.11 -0.32 -0.24 0.06 0.12 0.13 0.16 0.33 0.33 0.02 0.15 0.09 -0.09 -0.05 -0.12 -0.27 -0.03 -0.31 0.02 -0.31 -0.12 -0.10 0.03 -0.09 0.03 -0.09 0.03 0.22 0.12 0.14 0.22 0.22 0.11 0.30 0.05 0.19 0.09 0.09 0.08 0.05 -0.05 0.03 -0.11 -0.04 -0.06 -0.16 0.09 -0.06 -0.04 0.17 0.04 0.12 -0.13 0.03 -0.17 -0.14 -0.13 -0.28 0.14 -0.11 -0.04 0.24 0.08 0.01 0.01 0.06 0.01 -0.02 0.02 -0.00 -0.04 0.02 0.01 0.00 0.06 -0.02 -0.13 -0.08 -0.02 -0.18 -0.13 0.00 -0.14 -0.18 -0.04 -0.21 -0.11 -0.02 -0.22 -0.17 0.03 0.09 0.14 -0.10 -0.02 0.06 -0.09 -0.06 0.22 -0.12 0.01 -0.09 -0.10 -0.02 0.05 -0.12 -0.01 -0.11 -0.14 -0.02 -0.08 -0.13 -0.03 0.10 -0.10 -0.03 0.19 -0.11 -0.00 -0.23 -0.15 -0.01 -0.18 -0.14 -0.04 0.17 -0.11 0.01 0.14 0.20 -0.11 0.04 0.08 -0.18 0.02 0.25 0.03 -0.01 0.38 0.10 0.01 0.16 0.11 -0.09 0.05 0.08 -0.11 -0.03 0.05 -0.11 0.06 -0.00 -0.09 0.02 0.16 -0.12 0.29 -0.15 0.11 -0.05 0.06 -0.10 -0.05 0.15 -0.24 0.01 -0.00 0.03 -0.10 0.03 -0.07 -0.09 -0.02 0.10 -0.12 -0.02 0.08 -0.14 0.04 -0.10 -0.12 0.07 -0.19 -0.08 -0.06 0.21 -0.12 -0.05 0.18 -0.16 0.06 -0.17 -0.12 0.05 -0.13 0.09 0.01 -0.06 0.20 0.05 -0.07 0.07 -0.05 0.04 -0.02 -0.08 0.04 0.14 -0.07 0.13 0.26 -0.03 0.14 0.30 -0.02 0.13 0.29 0.03 0.09 0.30 -0.10 0.19 0.01 0.03 -0.14 0.02 -0.04 0.26 0.03 -0.11 0.45 0.02 -0.06 0.48 -0.00 0.05 -0.20 -0.01 0.04 -0.23 0.00 -0.04 0.17 -0.00 -0.03 0.17 -0.01 0.05 -0.20 0.01 -0.01 -0.02 0.01 -0.08 0.35 -0.00 -0.06 0.36 -0.01 0.03 -0.08 0.00 -0.00 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 0.03 0.03 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.04 -0.00 -0.03 0.02 0.02 0.03 0.01 0.02 0.03 -0.02 -0.01 0.01 -0.02 -0.04 -0.01 -0.04 0.01 0.04 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 0.03 0.02 0.04 0.04 0.10 0.37 0.40 -0.02 -0.09 -0.09 -0.09 -0.38 -0.41 0.04 0.13 0.13 -0.02 -0.06 -0.08 0.02 0.06 -0.27 -0.08 -0.26 0.04 -0.05 -0.16 -0.19 -0.04 -0.20 -0.20 -0.02 -0.01 0.01 -0.03 -0.08 -0.02 -0.07 0.03 0.03 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.03 -0.02 -0.01 -0.01 -0.02 -0.00 -0.02 0.01 0.01 0.01 0.03 0.01 -0.01 -0.04 -0.05 -0.00 -0.06 -0.08 0.01 0.02 0.02 0.02 0.06 0.07 0.00 0.01 0.01 -0.01 0.01 0.01 0.51 0.18 0.11 -0.44 0.19 0.31 -0.10 -0.37 -0.42 -0.01 -0.04 -0.06 0.17 0.06 0.02 0.24 0.53 0.05 0.54 -0.23 -0.01 -0.12 -0.05 -0.00 -0.10 0.05 0.00 0.02 0.07 0.01 0.06 -0.04 -0.00 -0.04 -0.10 -0.01 -0.17 0.13 0.02 0.06 0.15 0.02 0.15 -0.07 -0.00 -0.04 -0.18 -0.04 -0.01 -0.02 0.01 -0.03 -0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 0.01 -0.00 -0.02 0.16 0.06 -0.03 -0.11 0.03 0.06 -0.01 -0.13 -0.14 0.00 -0.05 0.00 -0.02 -0.01 -0.01 -0.03 -0.07 0.00 -0.07 0.03 -0.02 0.02 0.01 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.03 -0.14 -0.14 0.16 -0.34 -0.15 0.23 -0.07 0.03 -0.01 0.04 0.04 -0.05 -0.08 0.05 -0.03 0.23 0.05 -0.10 0.35 0.17 -0.20 0.30 0.17 -0.20 0.35 -0.18 0.03 0.03 -0.28 0.25 -0.01 -0.01 0.00 -0.07 0.10 -0.66 0.03 -0.11 0.67 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.01 0.03 0.00 -0.00 0.01 -0.01 0.04 -0.24 -0.01 0.01 -0.07 0.00 -0.02 0.09 0.00 -0.01 0.07 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 0.01 0.02 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.02 0.04 -0.23 0.01 -0.02 0.13 0.00 -0.01 0.03 -0.01 0.02 -0.12 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.01 0.06 0.06 -0.17 0.92 0.00 -0.00 0.01 -0.01 0.03 -0.16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.03 -0.00 0.01 -0.03 -0.01 -0.00 0.02 0.01 -0.02 0.06 -0.10 0.02 0.01 -0.63 -0.05 0.20 -0.02 0.15 -0.14 -0.16 0.14 -0.08 0.16 -0.05 0.01 -0.01 -0.06 0.06 -0.10 -0.17 0.18 -0.11 -0.16 0.18 -0.13 0.12 -0.08 0.29 -0.31 0.22 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.01 0.02 -0.11 0.00 -0.01 0.03 0.01 -0.02 0.10 -0.01 0.04 -0.23 0.02 -0.05 0.24 -0.01 0.03 -0.17 0.04 -0.11 0.55 -0.03 0.10 -0.54 0.03 -0.08 0.44 0.00 -0.01 0.06 0.01 -0.00 -0.00 0.05 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.01 -0.00 -0.00 0.06 -0.05 0.13 -0.55 -0.05 0.10 -0.56 0.02 -0.06 0.35 -0.01 0.03 -0.15 0.00 -0.01 0.05 0.00 -0.00 0.00 -0.01 0.03 -0.16 -0.02 0.05 -0.32 0.01 -0.04 0.21 0.01 -0.03 0.14 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 0.08 -0.15 0.50 0.11 -0.22 0.45 0.10 -0.06 0.13 0.02 -0.05 -0.12 -0.02 0.05 -0.16 -0.03 0.07 -0.16 -0.04 0.12 -0.06 -0.01 0.06 -0.24 -0.05 0.12 -0.05 -0.03 -0.04 -0.12 -0.05 0.13 -0.18 -0.05 0.00 -0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.02 0.01 -0.02 0.07 0.00 -0.01 0.09 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.11 -0.00 0.01 -0.07 0.00 -0.01 0.03 0.01 -0.02 0.12 0.05 -0.13 0.71 0.05 -0.12 0.63 -0.01 0.02 -0.16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.00 0.04 0.01 0.02 0.02 -0.08 -0.30 -0.31 -0.03 -0.13 -0.14 0.04 0.13 0.13 0.01 0.06 0.06 0.00 0.01 0.01 0.02 0.04 -0.03 -0.02 -0.03 0.04 -0.01 -0.05 -0.05 0.16 0.57 0.60 -0.01 0.04 -0.19 0.06 -0.12 0.66 0.06 -0.12 0.65 0.01 -0.03 0.15 -0.01 0.01 -0.04 0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.00 0.02 -0.05 -0.00 0.00 -0.03 0.01 -0.02 0.18 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.08 -0.03 0.05 -0.05 -0.10 -0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.07 0.02 0.01 -0.03 0.01 -0.01 0.08 0.00 0.00 0.02 0.00 -0.05 0.21 0.05 -0.11 0.95 0.01 -0.00 0.00 0.03 -0.01 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.03 -0.17 -0.07 -0.00 -0.05 0.65 0.14 0.40 -0.52 -0.10 0.00 0.00 0.00 0.07 0.01 -0.00 0.01 -0.03 -0.01 -0.02 0.03 0.02 0.05 0.04 0.01 0.10 -0.02 -0.02 -0.04 -0.13 -0.00 -0.11 0.07 -0.02 0.04 0.09 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.06 0.00 -0.01 0.08 0.00 -0.00 0.00 -0.03 -0.11 -0.12 0.15 0.52 0.55 0.01 0.04 0.04 0.01 0.04 0.04 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 0.12 0.41 0.43 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.02 0.10 -0.01 0.03 -0.11 -0.01 -0.00 0.02 0.01 -0.01 0.04 -0.05 0.10 -0.63 0.06 -0.13 0.69 -0.02 0.03 -0.25 -0.00 0.01 0.01 -0.02 -0.05 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.04 -0.04 -0.01 0.00 0.00 -0.02 -0.02 -0.00 -0.04 0.02 0.00 -0.12 -0.05 -0.00 -0.08 -0.21 -0.03 0.35 -0.18 -0.06 0.13 0.36 0.06 -0.19 0.10 0.02 -0.32 0.05 0.03 0.29 -0.32 -0.05 -0.02 0.42 0.07 -0.19 -0.18 0.12 -0.02 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.04 -0.01 0.00 0.00 0.03 -0.03 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.07 -0.06 -0.08 0.04 -0.02 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.03 -0.01 0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.07 0.02 -0.05 -0.02 -0.00 0.03 0.03 0.05 -0.16 -0.04 0.08 0.30 0.02 -0.09 -0.08 -0.06 0.07 -0.07 -0.06 0.08 0.21 -0.06 -0.00 0.02 0.13 -0.12 -0.09 -0.01 0.02 -0.10 0.01 0.03 -0.12 0.37 -0.30 -0.60 0.32 -0.14 -0.03 0.08 0.01 -0.01 0.27 0.06 -0.18 0.22 0.06 0.01 -0.04 -0.01 0.23 0.06 -0.00 -0.02 0.03 0.00 -0.00 0.03 0.01 -0.21 -0.12 -0.01 0.28 0.01 -0.02 -0.27 -0.44 -0.04 0.51 -0.13 -0.08 -0.22 -0.16 0.08 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.03 -0.04 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.02 0.07 0.25 0.26 -0.02 -0.08 -0.08 0.16 0.59 0.62 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.00 0.02 -0.01 0.00 0.02 0.02 -0.06 -0.22 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.07 0.07 -0.08 -0.46 0.00 0.11 -0.02 -0.09 0.09 -0.41 -0.14 0.23 0.01 -0.11 0.09 -0.04 0.16 -0.14 0.01 0.18 -0.15 0.00 0.16 -0.17 0.03 0.04 -0.05 0.48 -0.27 0.14 -0.03 -0.02 -0.00 -0.02 0.06 0.01 0.06 -0.09 -0.02 0.03 0.02 0.00 -0.01 -0.12 -0.02 -0.01 0.08 0.01 0.04 -0.03 -0.01 -0.08 0.07 0.02 0.25 -0.43 -0.10 0.24 0.55 0.08 0.48 -0.17 -0.07 -0.10 0.23 0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.29 -0.05 0.24 -0.19 -0.05 -0.01 0.04 0.01 -0.07 -0.02 0.00 -0.06 -0.02 0.00 0.06 0.03 0.00 0.06 0.04 0.00 -0.07 -0.02 0.00 -0.34 -0.51 -0.07 0.61 -0.14 -0.07 0.07 0.04 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.01 0.08 0.46 0.08 -0.35 0.25 0.07 0.06 -0.06 -0.02 -0.05 0.02 0.01 0.01 -0.04 -0.01 0.01 -0.06 -0.01 -0.01 0.07 0.02 -0.35 0.36 0.09 -0.00 -0.08 -0.02 0.28 -0.15 -0.05 -0.03 0.43 0.05 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 -0.02 0.10 0.39 0.07 -0.36 0.24 0.07 -0.01 -0.02 -0.00 -0.04 -0.06 -0.01 -0.07 0.07 0.02 0.01 0.11 0.02 0.09 -0.03 -0.01 0.13 -0.27 -0.06 -0.17 -0.07 -0.00 0.04 0.12 0.02 0.11 -0.25 -0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.02 -0.06 -0.07 0.13 -0.21 0.31 -0.09 0.37 -0.17 0.03 0.12 0.16 0.00 0.01 0.01 -0.02 0.04 0.01 -0.06 -0.23 -0.04 0.21 -0.14 -0.04 0.01 0.01 0.00 0.02 0.04 0.01 0.04 -0.04 -0.01 -0.01 -0.07 -0.01 -0.05 0.02 0.01 -0.08 0.16 0.04 0.10 0.05 0.00 -0.01 -0.08 -0.01 -0.07 0.15 0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.01 0.04 0.04 -0.02 -0.08 -0.09 0.17 -0.32 0.46 -0.13 0.52 -0.22 0.04 0.19 0.19 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 0.03 -0.03 -0.12 0.01 0.03 -0.02 -0.05 0.05 0.08 -0.04 0.03 -0.09 0.04 -0.01 0.16 -0.01 -0.02 -0.28 -0.32 0.19 -0.25 -0.18 0.38 -0.14 0.51 -0.42 0.12 -0.06 0.02 -0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 0.04 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.07 0.02 0.04 0.06 0.01 0.07 -0.03 -0.01 -0.00 -0.10 -0.07 0.08 -0.10 0.08 0.72 -0.04 -0.15 0.02 0.19 -0.18 -0.27 0.18 -0.09 -0.11 -0.14 0.16 0.02 0.10 -0.09 -0.14 -0.10 0.10 -0.15 -0.09 0.14 -0.01 0.15 -0.12 0.05 -0.06 0.04 -0.06 0.06 0.02 -0.07 -0.00 0.00 0.17 -0.10 -0.03 0.25 0.01 -0.02 -0.04 -0.05 -0.01 -0.05 -0.03 -0.00 -0.11 0.12 0.03 0.00 -0.11 -0.02 -0.44 0.40 0.11 0.16 0.38 0.06 0.31 -0.00 -0.02 0.02 -0.43 -0.05 -0.01 0.01 -0.01 -0.08 0.00 0.02 0.00 -0.02 0.02 0.03 -0.02 0.01 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.06 -0.20 -0.04 0.16 0.21 0.04 -0.21 -0.02 0.02 0.02 0.30 0.06 -0.06 0.13 0.03 0.03 -0.19 -0.04 -0.00 -0.06 -0.01 -0.07 0.02 0.01 0.21 -0.15 -0.04 0.18 0.04 -0.00 0.24 -0.15 -0.05 -0.04 -0.68 -0.08 -0.01 0.01 -0.01 -0.09 0.00 0.02 0.01 -0.02 0.01 0.06 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.04 0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.02 -0.00 -0.04 0.04 -0.03 -0.33 0.01 0.07 0.06 0.00 -0.02 0.84 0.06 -0.28 -0.03 -0.07 0.08 -0.01 0.05 -0.04 -0.04 -0.02 0.04 -0.04 -0.04 0.02 0.06 -0.07 0.05 -0.16 0.14 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.05 0.03 -0.02 0.45 0.08 -0.20 -0.09 -0.01 0.03 0.42 0.04 -0.15 0.03 -0.01 0.00 -0.02 -0.02 0.02 0.13 0.12 -0.10 0.12 0.08 -0.13 -0.13 0.18 -0.13 0.44 -0.37 0.24 -0.04 -0.00 0.00 -0.02 0.09 0.02 0.07 -0.07 -0.02 0.25 0.07 -0.00 -0.17 0.01 0.01 0.06 0.10 0.02 0.12 -0.05 -0.02 -0.12 -0.10 -0.01 0.11 -0.32 -0.07 -0.26 -0.48 -0.07 -0.51 0.15 0.06 -0.16 0.32 0.06 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.03 0.01 -0.01 -0.00 0.01 -0.03 -0.00 0.02 -0.01 0.01 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.00 -0.07 -0.01 -0.07 0.15 0.03 0.03 -0.15 -0.03 -0.08 0.12 0.03 0.05 -0.12 -0.02 0.42 -0.40 -0.10 0.20 0.15 0.01 0.26 0.03 -0.01 0.02 0.64 0.09 0.01 -0.01 0.00 -0.04 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.04 0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.04 0.04 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.36 0.26 -0.23 -0.32 -0.20 0.32 0.12 0.45 0.53 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.01 -0.12 -0.03 0.06 0.01 0.02 -0.02 -0.00 0.02 -0.02 -0.01 -0.03 0.03 0.03 -0.07 0.06 -0.21 0.20 -0.57 -0.12 0.62 -0.08 -0.15 0.25 -0.17 -0.12 0.11 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.01 0.03 -0.01 0.00 -0.16 -0.03 0.07 0.02 0.01 -0.02 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 0.50 0.14 0.13 0.41 -0.22 -0.27 -0.27 0.41 -0.31 -0.13 0.12 -0.08 0.03 -0.08 -0.02 0.08 0.01 -0.00 -0.06 -0.04 -0.00 -0.11 0.28 0.06 0.06 -0.14 -0.03 0.14 0.12 0.01 -0.19 0.01 0.02 0.06 -0.19 -0.04 -0.29 0.26 0.07 0.01 -0.15 -0.03 0.10 -0.10 -0.02 0.02 0.73 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.03 0.03 0.02 0.03 0.05 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.03 -0.01 -0.00 -0.01 -0.03 -0.00 -0.04 0.12 0.02 0.08 -0.03 -0.01 -0.27 -0.14 -0.01 0.29 0.09 -0.00 -0.04 -0.10 -0.02 -0.22 0.32 0.07 -0.04 0.39 0.07 -0.25 0.32 0.08 -0.08 0.52 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.35 0.11 -0.01 0.27 0.23 -0.29 0.45 -0.08 -0.04 -0.35 -0.21 0.29 -0.08 -0.01 0.03 0.01 -0.01 0.01 0.02 0.04 -0.08 0.04 0.08 -0.04 -0.07 0.11 -0.09 0.04 -0.29 0.26 -0.02 0.07 0.01 0.64 -0.08 -0.07 -0.49 -0.58 -0.06 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 0.00 0.75 -0.11 -0.08 0.40 0.50 0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 0.03 -0.03 0.20 -0.47 -0.29 0.45 0.20 0.52 -0.34 -0.08 0.15 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.07 -0.07 -0.28 0.60 0.36 0.42 0.18 0.46 0.06 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.06 -0.05 0.00 -0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 -0.00 -0.09 -0.00 0.03 0.09 -0.23 -0.14 0.14 0.07 0.17 0.82 0.20 -0.35 -0.05 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.02 0.00 -0.20 0.49 -0.41 -0.00 -0.02 0.01 -0.08 0.21 -0.18 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 -0.02 -0.01 -0.02 -0.09 -0.02 0.04 -0.45 -0.29 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.01 0.08 -0.19 0.16 0.03 -0.06 0.05 -0.27 0.70 -0.59 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.10 0.06 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.02 -0.06 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.58 -0.30 -0.09 0.24 0.70 0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 0.07 -0.21 0.50 -0.41 0.00 -0.01 0.00 -0.02 0.06 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.50 0.31 -0.42 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.03 0.01 0.03 0.06 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.66 -0.34 -0.11 -0.21 -0.61 -0.10 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.99 0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.65 0.07 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 1 6 7 6 6 7 1 1 1 1 6 1 6 1 8 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 1 1 6 7 6 6 7 1 1 1 1 6 1 6 1 8 6 1 1 1 1 11.00931 1.00783 1.00783 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 139.10427 648.13251 3229.39784 3623.81339 0.99998 -0.00578 3.5E-4 0.00578 0.99972 -0.02305 -2.2E-4 0.02306 0.99973 asymmetric 1 0.13364 0.02682 0.02390 2.78453 0.55885 0.49802 476691.3 22.23 38.81 82.50 116.28 137.89 181.84 307.13 353.49 388.77 425.81 480.52 604.20 745.11 873.57 882.85 906.82 972.26 1024.91 1041.72 1077.48 1148.45 1174.35 1237.83 1242.11 1333.34 1351.14 1375.86 1443.76 1508.45 1566.93 1627.16 1679.76 1702.01 1705.33 1768.27 1843.11 1871.30 1915.97 1957.51 2038.10 2065.28 2094.87 2115.64 2132.69 2145.72 2240.04 2385.72 2504.66 3651.86 3770.01 4368.81 4507.18 4591.27 4597.07 4635.79 4743.64 4747.65 4774.62 5080.38 5357.76 0.181562 0.193573 0.194517 0.140179 -444.721402 -444.709391 -444.708447 -444.762785 121.469 42.221 114.363 0.000 0.000 1.377 0.889 2.981 40.702 0.889 2.981 30.407 119.691 36.260 41.877 1 0.593 1.986 7.146 2 0.593 1.984 6.041 3 0.596 1.975 4.547 4 0.600 1.962 3.871 5 0.603 1.952 3.537 6 0.611 1.927 3.000 7 0.644 1.820 2.014 8 0.660 1.770 1.761 9 0.674 1.728 1.595 10 0.690 1.681 1.440 11 0.716 1.608 1.241 12 0.783 1.427 0.892 13 0.873 1.210 0.615 14 0.966 1.017 0.438 15 0.973 1.003 0.427 0.332643e-64 -64.478022 -148.466132 0.108313e+20 19.034680 43.828971 0.261615e-78 -78.582338 -180.942519 1 0.134065e+02 1.127316 2.595741 2 0.767785e+01 0.885240 2.038340 3 0.360223e+01 0.556571 1.281553 4 0.254786e+01 0.406176 0.935254 5 0.214304e+01 0.331031 0.762227 6 0.161447e+01 0.208029 0.479005 7 0.929147e+00 -0.031915 -0.073488 8 0.796007e+00 -0.099083 -0.228147 9 0.715163e+00 -0.145595 -0.335245 10 0.644042e+00 -0.191086 -0.439991 11 0.558083e+00 -0.253301 -0.583248 12 0.418148e+00 -0.378670 -0.871919 13 0.312291e+00 -0.505441 -1.163821 14 0.244118e+00 -0.612400 -1.410104 15 0.239934e+00 -0.619908 -1.427390 0.851852e+05 4.930364 11.352583 1 0.139158e+02 1.143509 2.633028 2 0.819412e+01 0.913502 2.103416 3 0.413676e+01 0.616661 1.419914 4 0.309646e+01 0.490865 1.130259 5 0.270060e+01 0.431460 0.993473 6 0.219012e+01 0.340468 0.783956 7 0.155514e+01 0.191769 0.441564 8 0.144001e+01 0.158367 0.364653 9 0.137262e+01 0.137549 0.316718 10 0.131535e+01 0.119040 0.274100 11 0.124930e+01 0.096668 0.222587 12 0.115180e+01 0.061378 0.141329 13 0.108951e+01 0.037232 0.085731 14 0.105641e+01 0.023833 0.054878 15 0.105459e+01 0.023083 0.053151 0.200000e+01 0.301030 0.693147 0.644859e+08 7.809465 17.981957 0.985873e+06 5.993821 13.801283 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4619 3.4845 1.5189 3.8291 -45.3262 -66.5267 -63.8808 -4.4919 -0.5074 -4.2390 13.2517 -7.9488 -5.3029 -4.4919 -0.5074 -4.2390 -48.4476 49.0589 9.0075 7.4878 1.0044 3.3957 12.5312 7.5800 8.0019 -8.6154 -2035.1536 -601.3853 -180.5164 -16.0890 -21.4841 -60.0373 -23.0190 4.2935 -19.0889 -476.1612 -440.6204 -129.2450 -25.1993 -14.3366 -0.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -444.9029641 0.756603 0. 0.750033 2.434E-9 9.344E-7 0.1815621 0.1935728 -444.7093914 -444.7084472 -444.7627847 10.4670286,-5.7974939,-4.6695347,-1.0565918,-0.1773549,-3.3707063 C01 [X(C6H12B1N2O1)] 0.3845791 -0.9761202 -1.0810916 0.2631545 -0.0085049 0.2389548 -0.033177 -0.2154239 0.1132945 0.2394146 0.114359 0.0395744 -0.3638202 0.076244 0.0118269 0.0378937 -0.0493212 -0.0454699 -0.0859785 -0.0179813 -0.0883423 -0.175112 -0.0554783 -0.1749181 -0.0006565 -0.0645858 -0.0850217 -0.0687447 -0.1106153 -0.2745726 0.513009 -0.2167084 -0.2491315 -0.2118431 0.2006199 0.3469031 -0.2024832 0.3462615 0.6325783 -0.7529579 0.3089117 0.4318168 -0.0782234 -0.2379128 -0.14346 -0.4008572 0.0198067 -0.3009157 -0.1268372 -0.04258 -0.0692388 0.1470813 -0.0943906 0.1552274 0.3033623 0.0853179 0.1526604 0.3277162 -0.0123583 0.164261 -0.2198997 -0.0998254 -0.0205798 -0.2444875 0.0652015 -0.0860957 -0.6741481 -0.1941802 -0.5544023 0.1999057 -0.2555336 -0.1167595 0.2590432 -0.3026608 -0.6646843 0.264294 0.0301483 0.0492182 0.046145 0.2554577 -0.0550221 0.0829324 -0.0609613 0.1972245 0.0371115 0.0353093 0.0158688 0.0331183 0.1496903 -0.0410457 0.0096045 -0.0412912 0.0969783 0.1003871 0.0104541 -0.010516 0.0151581 0.1372722 -0.0558521 -0.002568 -0.0593668 0.0455254 0.8367775 0.0782606 0.228829 0.0633163 0.2074911 -0.0422329 0.1169668 -0.0311694 0.189602 -0.5294675 0.0685915 -0.1682502 -0.0096546 -0.3415421 -0.1181675 0.0074757 -0.1499636 -0.1512852 0.0802558 -0.0016694 0.0268817 -0.0084577 0.1298329 0.0808075 0.051212 0.0799231 0.0160096 1.1383727 -0.3131357 0.4402161 -0.4821989 0.2366084 -0.3686784 0.6269171 -0.318814 0.587392 0.0241394 -0.0102383 0.0603578 0.0042478 0.0947745 0.0676483 0.0232334 0.072041 -0.0088718 -1.2907997 0.1389786 -0.3210282 0.3794393 -0.5265632 0.4152928 -0.6198906 0.4578335 -1.0087421 0.2080181 0.1433694 -0.1511708 0.009072 0.3974099 -0.1358514 0.0421313 -0.2263744 0.6112272 0.0732354 0.0077736 0.077732 0.0499106 -0.0449154 -0.0566587 0.0022504 0.0145373 -0.0147596 -0.0092856 -0.128587 0.0352763 -0.0648128 -0.0517715 0.0085405 -0.0801209 -0.0408158 -0.0067269 0.012471 0.0641802 -0.0603669 0.0810813 0.0672465 0.0301727 -0.0147456 0.0352033 0.0091223 0.0434858 0.021219 -0.0222164 0.0425543 0.1053822 0.0669127 -0.0446677 0.069529 0.0271018 124.96636|-13.9223196|73.5323055|-5.2893554|15.1430679|105.6570592 0.000000877 0.000000137 0.000000729 -0.000001106 -0.000001459 0.000000575 -0.000001668 -0.000000410 0.000000027 -0.000000770 0.000001833 -0.000000842 0.000000848 -0.000002030 0.000002513 -0.000000233 0.000000424 0.000002379 0.000000581 -0.000000641 -0.000000369 -0.000000552 0.000000736 0.000000391 -0.000000654 0.000000124 0.000001228 0.000000113 -0.000000437 0.000001473 0.000000682 0.000000554 0.000000413 -0.000000043 -0.000000216 0.000000384 0.000000719 0.000001828 -0.000000631 0.000000499 -0.000000241 -0.000001275 0.000000127 -0.000000599 -0.000001081 0.000000882 0.000000618 -0.000000308 -0.000000034 -0.000000185 -0.000000060 -0.000000723 -0.000001157 -0.000001620 -0.000000420 0.000000736 -0.000001170 0.000000116 0.000000277 -0.000001208 -0.000000084 0.000000352 0.000000053 0.000000843 -0.000000242 -0.000001600 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.3372,1.275,2.2779;-.8508,1.4727,2.1434;.9367,1.625,3.273;1.1006,.5862,1.1784;2.4488,.2933,1.1387;2.7905,-.3497,-.0328;1.6484,-.4733,-.7571;.6342,.0975,-.0222;3.0772,.5385,1.8895;3.8048,-.6639,-.2576;1.4837,-.92,-1.7327;-.352,.1355,-.2823;-4.4379,.6215,-1.0134;-4.9685,.2264,-.1463;-3.1157,.5344,-1.1722;-2.609,.9436,-2.0503;-2.222,-.0367,-.338;-2.6934,-.5892,.8719;-3.1996,.1761,1.4817;-3.3863,-1.4243,.675;-1.8131,-.9497,1.4172;-5.0255,1.118,-1.7855; Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C6H12BN2O)] 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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:.3372,1.275,2.2779;-.8508,1.4727,2.1434;.9367,1.625,3.273;1.1006,.5862,1.1784;2.4488,.2933,1.1387;2.7905,-.3497,-.0328;1.6484,-.4733,-.7571;.6342,.0975,-.0222;3.0772,.5385,1.8895;3.8048,-.6639,-.2576;1.4837,-.92,-1.7327;-.352,.1355,-.2823;-4.4379,.6215,-1.0134;-4.9685,.2264,-.1463;-3.1157,.5344,-1.1722;-2.609,.9436,-2.0503;-2.222,-.0367,-.338;-2.6934,-.5892,.8719;-3.1996,.1761,1.4817;-3.3863,-1.4243,.675;-1.8131,-.9497,1.4172;-5.0255,1.118,-1.7855; chk=72_OMe_a.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 11 1 1 12 14 12 12 14 1 1 1 1 12 1 12 1 16 12 1 1 1 1 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 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 1 1 1 0 1 0 1 0 0 1 1 1 1 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 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "72_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 540 A 478 A 478 714 540 38 37 490.7972825324 22 22 22 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 -0.0115144757 0.000000 1.211891 0.000000 1.213285 2.120047 0.000000 1.505369 2.350557 2.343785 0.000000 2.592355 3.645252 2.935160 1.380207 0.000000 3.741347 4.616955 4.273664 2.280073 1.379310 0.000000 3.739956 4.294881 4.599049 2.273516 2.195959 1.358082 0.000000 2.601006 2.964138 3.644595 1.377597 2.163019 2.202255 1.376443 0.000000 2.863664 4.045537 2.770574 2.101140 1.009336 2.136865 3.173275 3.133241 0.000000 4.713020 5.657291 5.092193 3.307227 2.169033 1.085383 2.221683 3.269258 2.566208 0.000000 4.713581 5.118515 5.642135 3.300021 3.263205 2.218794 1.085601 2.164007 4.217480 2.762113 0.000000 2.885889 2.814393 4.064446 2.108776 3.144620 3.189585 2.144274 1.020662 4.079048 4.233096 2.566648 0.000000 5.836273 4.853562 6.947456 5.956548 7.222590 7.359040 6.189330 5.194556 8.056700 8.376528 6.161081 4.179134 0.000000 5.926814 4.873496 6.965564 6.222382 7.528037 7.781199 6.681761 5.605529 8.305080 8.819059 6.742496 4.619337 1.090610 0.000000 4.937035 4.123448 6.113183 4.827513 6.030038 6.079745 4.887169 3.946504 6.908352 7.082771 4.856294 2.930656 1.334599 2.140159 0.000000 5.246278 4.577962 6.432252 4.930851 6.014456 5.907483 4.669683 3.917587 6.929563 6.850924 4.508239 2.978728 2.126915 3.115534 1.093217 0.000000 3.887595 3.211819 5.077219 3.704996 4.909715 5.031516 3.917389 2.876690 5.776981 6.059850 4.056723 1.878653 2.408293 2.765757 1.349371 2.010641 0.000000 3.825835 3.043534 4.883199 3.983730 5.224186 5.563229 4.638806 3.513394 5.967146 6.596105 4.933728 2.709120 2.839572 2.622532 2.370454 3.300840 1.411161 0.000000 3.788229 2.763258 4.734640 4.330351 5.659998 6.200962 5.379353 4.118981 6.300422 7.265877 5.785109 3.349945 2.820921 2.404589 2.679353 3.662383 2.076719 1.101722 0.000000 4.870380 4.120381 5.893747 4.942475 6.100274 6.309443 5.320119 4.355058 6.863237 7.291116 5.456033 3.543481 2.853415 2.429555 2.705978 3.693058 2.075441 1.102890 1.801980 0.000000 3.211608 2.705825 4.199361 3.302433 4.448211 4.863770 4.115448 3.026229 5.133503 5.869269 4.559835 2.490152 3.907180 3.712682 3.256449 4.030105 2.020304 1.096498 1.787161 1.803044 0.000000 6.730141 5.743659 7.835400 6.826147 8.068174 8.143478 6.937630 6.015188 8.915966 9.136936 6.820936 5.006591 1.089921 1.866887 2.089025 2.437145 3.359808 3.926143 3.859542 3.899309 4.985188 0.000000 C6H12BN2O(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 0 126.88799999999999 AuxInfo=1/0/N:6,7,4,1,5,8;13,18,15,17/E:(1,2)(5,6);/CRV:1.3,2.3,3.3;1.3,3.3/rA:22nBHHC3NC3C3NHHHHC3HC3HOCHHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s5;s6;s7;s8;;s13;s13;s15;s15;s17;s18;s18;s18;s13;/rC:-1.1873,-2.112,-.5362;.0079,-2.265,-.6659;-1.9668,-3.036,-.6398;-1.7292,-.7371,-.2495;-3.0482,-.3631,-.0909;-3.1617,.9873,.1663;-1.9001,1.49,.1741;-1.0418,.4449,-.082;-3.8093,-1.0219,-.1654;-4.1169,1.4791,.3204;-1.5525,2.505,.34;-.0227,.494,-.1108;4.1372,.2763,-.4471;4.4718,-.5206,.218;2.8726,.6971,-.5167;2.5639,1.4957,-1.1965;1.8151,.248,.191;2.0188,-.8135,1.0983;2.4097,-1.7035,.5796;2.7167,-.5141,1.898;1.038,-1.0557,1.5245;4.8805,.7461,-1.0911; 2.7845250 0.5588476 0.4980227 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 538 538 538 538 538 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -445.163021778940 -445.276628281948 -0.113606503008 -445.394585777663 -0.117957495715 -445.394788253205 -0.000202475542 -445.394828362375 -0.000040109171 -445.394835823669 -0.000007461294 -445.394836159259 -0.000000335590 -445.394836239830 -0.000000080571 -445.394836251646 -0.000000011816 -445.394836255861 -0.000000004215 -445.394836257510 -0.000000001650 -445.394836258033 -0.000000000522 -445.394836258179 -0.000000000147 -445.394836258224 -0.000000000045 -445.394836258237 -0.000000000013 -445.394836258 15 0.7570 4.429669683077e+02 -2.017932169020e+03 6.387845963976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572269066 LenY= 1571976926 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. 0.7570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B H H C N C C N H H H H C H C H O C H H H H 11 1 1 13 14 13 13 14 1 1 1 1 13 1 13 1 17 13 1 1 1 1 0.01118 -0.00733 -0.00731 -0.02779 0.02483 -0.00445 -0.00586 0.02495 -0.00315 -0.00071 -0.00046 -0.00311 -0.00002 -0.00000 0.00020 -0.00000 -0.00086 0.00114 -0.00001 0.00005 -0.00001 -0.00000 16.03545 -32.77862 -32.65253 -31.24504 8.02268 -5.00582 -6.59208 8.06113 -14.09897 -3.16047 -2.07359 -13.88797 -0.02492 -0.00406 0.22112 -0.00423 0.52224 1.28507 -0.05532 0.20117 -0.05157 -0.01758 5.72185 -11.69623 -11.65124 -11.14901 2.86269 -1.78620 -2.35222 2.87641 -5.03086 -1.12773 -0.73991 -4.95557 -0.00889 -0.00145 0.07890 -0.00151 0.18635 0.45854 -0.01974 0.07178 -0.01840 -0.00627 5.34885 -10.93377 -10.89171 -10.42222 2.67608 -1.66976 -2.19888 2.68890 -4.70291 -1.05422 -0.69168 -4.63253 -0.00831 -0.00135 0.07376 -0.00141 0.17420 0.42865 -0.01845 0.06710 -0.01720 -0.00586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.143512 0.021235 -0.010498 -0.073925 -0.225032 -0.020432 -0.012010 -0.233013 0.010111 0.003392 -0.002792 0.023217 0.001173 0.001139 0.001836 0.001243 0.002552 0.004565 0.003390 0.001490 0.003793 0.000755 -0.124901 -0.022569 0.009463 -0.058638 -0.209322 -0.014027 -0.004406 -0.203401 -0.003198 -0.001162 0.005253 -0.016187 -0.000528 -0.000550 -0.000674 -0.000257 -0.000805 -0.002280 -0.001692 -0.001023 -0.002614 -0.000328 0.268413 0.001334 0.001035 0.132563 0.434354 0.034459 0.016416 0.436415 -0.006913 -0.002230 -0.002461 -0.007030 -0.000645 -0.000589 -0.001162 -0.000987 -0.001747 -0.002285 -0.001698 -0.000467 -0.001178 -0.000427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.009675 -0.012024 0.022760 -0.006584 -0.011149 -0.004450 -0.002849 -0.005278 0.019738 -0.005025 0.001838 0.005984 0.000472 0.000212 0.001105 0.001289 0.002239 0.001548 -0.000302 0.000479 0.001645 0.000349 0.032640 -0.003524 0.005029 0.012479 0.040123 0.003217 0.001192 0.038844 0.002415 -0.001281 0.000367 -0.000800 0.000001 0.000139 -0.000194 -0.000513 -0.000148 0.001224 0.000936 0.001379 0.004617 -0.000143 -0.072554 -0.003336 -0.000429 -0.033593 -0.121330 -0.008203 -0.003513 -0.126936 -0.000752 0.000596 0.001426 -0.002204 -0.000014 0.000017 -0.000041 -0.000257 0.000351 0.000034 0.000002 0.000247 0.000697 -0.000038 0.9301 0.3671 -0.009 -0.3586 0.9134 0.1926 0.0789 -0.176 0.9812 -0.1476 -0.1364 0.284 -25.279 -23.354 48.633 -9.02 -8.333 17.353 -8.432 -7.79 16.222 1 B 11 0.253 0.9561 0.1479 0.0719 -0.171 0.9827 0.9648 -0.238 -0.112 -0.0263 0.0017 0.0246 -14.015 0.884 13.131 -5.001 0.315 4.685 -4.675 0.295 4.38 2 H 1 0.8302 -0.5333 -0.1623 0.0795 -0.1748 0.9814 0.5517 0.8277 0.1027 -0.0261 0.0015 0.0246 -13.926 0.81 13.116 -4.969 0.289 4.68 -4.645 0.27 4.375 3 H 1 0.9375 0.348 -0.0 -0.3423 0.9221 0.1805 0.0628 -0.1692 0.9836 -0.0764 -0.0628 0.1391 -10.248 -8.423 18.671 -3.657 -3.005 6.662 -3.418 -2.81 6.228 4 C 13 0.5195 0.8457 0.1224 0.8523 -0.5027 -0.1443 0.0605 -0.1793 0.9819 -0.2337 -0.2253 0.459 -9.014 -8.687 17.702 -3.217 -3.1 6.316 -3.007 -2.898 5.905 5 N 14 0.8834 0.4683 0.0175 -0.4635 0.8676 0.18 0.0691 -0.1671 0.9835 -0.0227 -0.0134 0.0361 -3.05 -1.792 4.842 -1.088 -0.639 1.728 -1.017 -0.598 1.615 6 C 13 0.9488 0.3158 -7.0E-4 -0.3106 0.9338 0.1777 0.0568 -0.1684 0.9841 -0.013 -0.0041 0.0171 -1.739 -0.554 2.293 -0.621 -0.198 0.818 -0.58 -0.185 0.765 7 C 13 0.9663 -0.2369 -0.1006 0.2512 0.9533 0.1677 0.0562 -0.1873 0.9807 -0.2358 -0.2271 0.4629 -9.093 -8.759 17.852 -3.245 -3.126 6.37 -3.033 -2.922 5.955 8 N 14 -0.5788 0.7945 0.1841 0.0681 -0.1779 0.9817 0.8127 0.5807 0.0488 -0.0178 -0.0066 0.0244 -9.472 -3.526 12.998 -3.38 -1.258 4.638 -3.159 -1.176 4.336 9 H 1 0.5495 0.83 0.0955 0.0756 -0.1633 0.9837 0.832 -0.5333 -0.1525 -0.0044 -0.0024 0.0068 -2.359 -1.295 3.654 -0.842 -0.462 1.304 -0.787 -0.432 1.219 10 H 1 0.9747 -0.1931 -0.1122 0.0745 -0.1923 0.9785 0.2105 0.9622 0.1731 -0.0032 -0.0027 0.0059 -1.707 -1.447 3.154 -0.609 -0.516 1.125 -0.569 -0.483 1.052 11 H 1 -0.139 0.9711 0.1941 0.0637 -0.1868 0.9803 0.9882 0.1486 -0.0359 -0.0175 -0.0067 0.0241 -9.328 -3.555 12.883 -3.329 -1.268 4.597 -3.112 -1.186 4.297 12 H 1 -0.1915 0.7431 0.6412 0.1614 -0.6206 0.7673 0.9681 0.2504 -0.0011 -7.0E-4 -6.0E-4 0.0013 -0.089 -0.085 0.174 -0.032 -0.03 0.062 -0.03 -0.028 0.058 13 C 13 -0.08 0.0031 0.9968 -0.1215 0.9925 -0.0128 0.9894 0.1221 0.079 -6.0E-4 -6.0E-4 0.0012 -0.32 -0.307 0.627 -0.114 -0.11 0.224 -0.107 -0.103 0.209 14 H 1 0.1609 -0.273 0.9485 -0.3184 0.8952 0.3117 0.9342 0.3522 -0.0571 -0.0012 -0.0011 0.0023 -0.159 -0.145 0.304 -0.057 -0.052 0.108 -0.053 -0.048 0.101 15 C 13 0.2969 -0.1661 0.9404 -0.429 0.8566 0.2868 0.8532 0.4885 -0.183 -0.0011 -0.001 0.0021 -0.589 -0.527 1.116 -0.21 -0.188 0.398 -0.196 -0.176 0.372 16 H 1 -0.3483 0.7022 -0.621 -0.2812 0.5537 0.7838 0.8942 0.4476 0.0046 -0.0022 -0.0014 0.0037 0.161 0.105 -0.266 0.057 0.037 -0.095 0.054 0.035 -0.089 17 O 17 -0.2595 0.7643 0.5903 -0.003 -0.6119 0.7909 0.9657 0.2035 0.1611 -0.0028 -0.0023 0.0051 -0.373 -0.311 0.684 -0.133 -0.111 0.244 -0.124 -0.104 0.228 18 C 13 -0.1834 -0.3044 0.9347 -5.0E-4 0.9509 0.3095 0.983 -0.0563 0.1745 -0.0019 -0.0017 0.0036 -1.004 -0.903 1.907 -0.358 -0.322 0.68 -0.335 -0.301 0.636 19 H 1 -0.4599 0.0063 0.888 -0.1398 0.987 -0.0794 0.8769 0.1607 0.453 -0.0012 -0.0011 0.0023 -0.629 -0.593 1.222 -0.224 -0.211 0.436 -0.21 -0.198 0.408 20 H 1 -0.5316 0.2214 0.8175 -0.039 0.9578 -0.2848 0.8461 0.1833 0.5006 -0.004 -0.0029 0.0069 -2.13 -1.541 3.671 -0.76 -0.55 1.31 -0.711 -0.514 1.225 21 H 1 PT3252.100S 2024-09-20T00:09:05.000 -19.30327 -14.48372 -14.47553 -10.35291 -10.34138 -10.32976 -10.32738 -10.32611 -10.27885 -6.77958 -1.19107 -1.12871 -1.00113 -0.87329 -0.86324 -0.81168 -0.74835 -0.71045 -0.67276 -0.66903 -0.62024 -0.58209 -0.56992 -0.56464 -0.55414 -0.54225 -0.53418 -0.52562 -0.50354 -0.47299 -0.44409 -0.43810 -0.41696 -0.40981 -0.37756 -0.34588 -0.32699 -0.19691 0.08796 0.09341 0.10610 0.11598 0.12441 0.13041 0.14547 0.15304 0.15853 0.16350 0.17229 0.18259 0.18739 0.19646 0.20778 0.20798 0.22283 0.22576 0.23967 0.25466 0.25821 0.26982 0.27269 0.27756 0.28759 0.29859 0.30707 0.31256 0.33086 0.33561 0.34341 0.35410 0.36535 0.37569 0.38725 0.39686 0.40437 0.40844 0.41763 0.42721 0.43253 0.44673 0.45623 0.46780 0.47398 0.47886 0.48339 0.49340 0.49674 0.50881 0.51153 0.51562 0.52866 0.52956 0.54163 0.54964 0.55296 0.56406 0.57244 0.57996 0.58139 0.58740 0.60296 0.64060 0.65254 0.66216 0.67095 0.68039 0.68980 0.70030 0.70641 0.72194 0.72934 0.73113 0.75644 0.76223 0.77429 0.78438 0.78653 0.80429 0.81574 0.83435 0.84702 0.85214 0.86257 0.87332 0.89367 0.89966 0.92018 0.93816 0.94166 0.95714 0.97264 0.97912 0.99260 1.00398 1.00634 1.02470 1.03955 1.04799 1.05241 1.06340 1.06720 1.07585 1.09711 1.09968 1.11051 1.11914 1.12515 1.13065 1.13849 1.14701 1.16737 1.17041 1.18860 1.21407 1.22348 1.23910 1.25579 1.26132 1.27067 1.27980 1.29344 1.31027 1.32145 1.32703 1.34658 1.36377 1.37298 1.39096 1.39665 1.40090 1.41081 1.43035 1.43942 1.45893 1.47215 1.47940 1.48806 1.49498 1.50801 1.51528 1.52343 1.53734 1.56250 1.57055 1.57551 1.59102 1.60196 1.61401 1.61663 1.63317 1.63826 1.66449 1.66631 1.71067 1.71429 1.72513 1.73912 1.76531 1.78553 1.79061 1.80648 1.82270 1.83450 1.85672 1.87543 1.88868 1.89943 1.93782 1.95434 1.97793 1.99615 2.00297 2.02948 2.03560 2.06261 2.08330 2.08532 2.10554 2.12917 2.13644 2.15387 2.18867 2.21215 2.22312 2.24718 2.27187 2.28251 2.30996 2.31776 2.35375 2.35829 2.36660 2.38438 2.40670 2.42202 2.46022 2.47600 2.47910 2.52830 2.53739 2.54567 2.59222 2.60452 2.63872 2.64816 2.65334 2.67872 2.68824 2.72165 2.73492 2.75140 2.78570 2.79642 2.81859 2.82050 2.83655 2.85077 2.86370 2.87966 2.88246 2.89338 2.90911 2.92907 2.93969 2.95153 2.95690 2.96142 2.98836 2.98994 2.99719 3.01553 3.02621 3.03202 3.05508 3.05623 3.07039 3.08629 3.10626 3.11743 3.13291 3.15336 3.16055 3.18660 3.18839 3.21063 3.21331 3.21770 3.22436 3.22842 3.23747 3.25341 3.26882 3.27499 3.28308 3.32072 3.32289 3.33024 3.34626 3.36997 3.39041 3.40624 3.42046 3.42844 3.44351 3.44814 3.46478 3.47299 3.49209 3.49742 3.51239 3.52478 3.53394 3.53954 3.56600 3.57068 3.58645 3.61848 3.62586 3.64403 3.65103 3.65617 3.67003 3.67381 3.68338 3.70119 3.71252 3.72816 3.75730 3.76892 3.77821 3.78844 3.79976 3.80248 3.81885 3.83916 3.85691 3.86487 3.87570 3.88755 3.89693 3.90175 3.91170 3.91713 3.92777 3.94681 3.96012 3.96231 3.97984 3.99309 4.01716 4.03885 4.04612 4.04753 4.07022 4.07960 4.09248 4.11090 4.12003 4.14383 4.16402 4.17258 4.19666 4.21190 4.22694 4.23420 4.24887 4.26308 4.26566 4.27516 4.28697 4.29354 4.30084 4.33242 4.35201 4.35557 4.40835 4.41933 4.42291 4.42946 4.45052 4.45414 4.48805 4.53223 4.55382 4.55781 4.58362 4.61436 4.63590 4.66359 4.67065 4.68048 4.68914 4.71037 4.71658 4.74712 4.75499 4.76987 4.80229 4.80724 4.81857 4.83616 4.85091 4.86120 4.87374 4.87579 4.89637 4.92593 4.93863 4.98751 5.02357 5.02700 5.03460 5.04407 5.05977 5.06568 5.11216 5.13567 5.15370 5.17284 5.17435 5.18708 5.21560 5.22982 5.23529 5.26363 5.28982 5.33875 5.34855 5.35387 5.40046 5.41907 5.42842 5.44228 5.46855 5.50511 5.52881 5.53837 5.56305 5.59227 5.62331 5.65268 5.65809 5.68581 5.70597 5.74372 5.76181 5.78380 5.80989 5.83349 5.91824 5.97423 6.00816 6.01607 6.16277 6.26762 6.28541 6.38082 6.48445 6.62981 6.79268 6.79705 6.83558 6.90804 7.00656 7.02351 7.08071 7.40973 7.51407 15.87751 22.93330 23.05658 23.34515 23.62092 23.66612 23.70424 33.04191 33.08935 44.39042 -19.30328 -14.48022 -14.47199 -10.35291 -10.34135 -10.32902 -10.32713 -10.32602 -10.27885 -6.77626 -1.19107 -1.12319 -0.99292 -0.87323 -0.85945 -0.81164 -0.74258 -0.70875 -0.67241 -0.66078 -0.61994 -0.58149 -0.56968 -0.56256 -0.53935 -0.53192 -0.52820 -0.52439 -0.50325 -0.47295 -0.44405 -0.43786 -0.41020 -0.38513 -0.37362 -0.32700 -0.32402 0.02474 0.08797 0.09989 0.10667 0.12206 0.12652 0.14207 0.14485 0.15367 0.15858 0.16349 0.17282 0.18256 0.18824 0.19743 0.20876 0.21263 0.22165 0.22642 0.24224 0.25679 0.26460 0.27095 0.27757 0.28107 0.28922 0.30494 0.31067 0.31429 0.33208 0.33851 0.34388 0.35513 0.36644 0.37636 0.38766 0.39735 0.40417 0.41025 0.41953 0.43242 0.43302 0.44808 0.45912 0.46921 0.47460 0.47991 0.48484 0.49477 0.49807 0.51047 0.51428 0.51968 0.52933 0.53269 0.54234 0.55069 0.55423 0.56612 0.57649 0.58224 0.58475 0.59199 0.60670 0.64053 0.65189 0.66194 0.67193 0.68178 0.69057 0.70116 0.70826 0.72417 0.73131 0.73955 0.75720 0.76213 0.77484 0.78590 0.78733 0.80629 0.81687 0.83623 0.84721 0.85257 0.86354 0.87363 0.89478 0.90033 0.92175 0.93812 0.94268 0.95808 0.97464 0.98367 0.99378 1.00460 1.00752 1.02443 1.04069 1.04928 1.05454 1.06514 1.07040 1.08067 1.09732 1.10012 1.11129 1.12189 1.12947 1.13109 1.13925 1.14880 1.16863 1.17181 1.18974 1.21507 1.22339 1.23976 1.25649 1.26615 1.27298 1.28199 1.29423 1.31091 1.32198 1.32870 1.34711 1.36486 1.37422 1.39197 1.39856 1.40148 1.41160 1.43093 1.44422 1.45959 1.47355 1.48037 1.48847 1.49543 1.50975 1.51746 1.52500 1.53808 1.56583 1.57093 1.57740 1.59261 1.60335 1.61499 1.61698 1.63671 1.64145 1.66626 1.67222 1.71616 1.71755 1.72660 1.74034 1.76808 1.78762 1.79534 1.81066 1.82452 1.83687 1.85921 1.87987 1.89352 1.90238 1.94592 1.95669 1.98010 2.00270 2.02000 2.03374 2.03824 2.07589 2.08564 2.09596 2.11092 2.14125 2.15700 2.15900 2.20513 2.21494 2.23895 2.25263 2.27317 2.28521 2.31099 2.32731 2.36097 2.36482 2.37315 2.39359 2.41435 2.42573 2.46606 2.48683 2.49184 2.53231 2.53832 2.55174 2.59504 2.60541 2.64652 2.64982 2.65546 2.68201 2.68937 2.72913 2.73528 2.75166 2.78692 2.79714 2.81936 2.82097 2.83701 2.85113 2.86534 2.88195 2.88292 2.89384 2.90959 2.92930 2.94048 2.95337 2.95791 2.96403 2.98976 2.99167 2.99757 3.01880 3.02871 3.03360 3.05616 3.05771 3.07299 3.08710 3.11291 3.11861 3.13467 3.15489 3.16137 3.18693 3.18930 3.21201 3.21457 3.21987 3.22567 3.22944 3.23809 3.25423 3.26902 3.27755 3.28542 3.32091 3.32444 3.33192 3.34684 3.37144 3.39097 3.40733 3.42304 3.42868 3.44385 3.45090 3.46624 3.47465 3.49275 3.49937 3.51428 3.52810 3.53484 3.54155 3.56952 3.57360 3.58882 3.61922 3.62650 3.64668 3.65281 3.65831 3.67084 3.67455 3.68466 3.70370 3.71409 3.72854 3.75779 3.77101 3.77864 3.79073 3.80241 3.80450 3.81933 3.84266 3.85758 3.86656 3.87595 3.88883 3.89734 3.90185 3.91284 3.91782 3.92861 3.94864 3.96078 3.96282 3.98026 3.99387 4.01769 4.04051 4.04840 4.04934 4.07163 4.08005 4.09316 4.11160 4.12017 4.14472 4.16514 4.17325 4.19716 4.21195 4.22715 4.23456 4.24933 4.26317 4.26724 4.27613 4.28797 4.29490 4.30318 4.33312 4.35222 4.35609 4.40885 4.42342 4.42483 4.43136 4.45128 4.45557 4.49125 4.53349 4.55661 4.56505 4.58477 4.61555 4.63597 4.66419 4.67178 4.68217 4.69181 4.71051 4.71705 4.74837 4.75592 4.77075 4.80919 4.81108 4.82082 4.83964 4.85984 4.86235 4.87560 4.88097 4.90128 4.92705 4.93890 4.98804 5.02440 5.02750 5.03674 5.04962 5.06280 5.07775 5.11420 5.14206 5.15421 5.17452 5.17855 5.18864 5.21887 5.23216 5.23577 5.26581 5.29026 5.33981 5.34889 5.35487 5.40471 5.42391 5.43437 5.44597 5.46908 5.50515 5.53170 5.53882 5.56714 5.59361 5.62557 5.65301 5.65826 5.68779 5.70884 5.74571 5.76361 5.78649 5.81641 5.83852 5.92096 5.97457 6.00914 6.01613 6.16277 6.26991 6.28543 6.38278 6.48644 6.62983 6.79268 6.79843 6.83703 6.91038 7.00809 7.02436 7.08111 7.40973 7.51412 15.88500 22.93404 23.05658 23.34629 23.62094 23.66636 23.70427 33.04574 33.09322 44.39040 2-A. -0.5223 3.4176 1.4568 3.7517 -46.0775 -66.9659 -64.7718 -4.4829 -0.5879 -4.2446 13.1942 -7.6941 -5.5001 -4.4829 -0.5879 -4.2446 -49.9645 49.6267 9.2347 7.1305 0.8206 3.2302 12.5727 7.9695 7.6808 -9.1418 -2052.7768 -612.2302 -189.5237 -20.5441 -24.2987 -62.6365 -22.4036 4.9147 -20.0688 -485.5627 -449.2173 -133.2583 -26.8252 -15.3213 0.0675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON211 GRUFOR 2024-09-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-445.3948363 S2=0.756953 S2-1=0. S2A=0.750037 RMSD=6.247e-09 Dipole=0.4049332,-0.9456641,-1.0584984 Quadrupole=10.4197402,-5.9149612,-4.504779,-1.130639,-0.1947068,-3.2942709 PG=C01 [X(C6H12B1N2O1)] 0 0.3372215441 1.275032605 2.277911416 0 -0.8508447899 1.4727073242 2.1433626716 0 0.9366918815 1.6249602569 3.273022976 0 1.1005896753 0.5862290827 1.1783862298 0 2.4487659818 0.2932873015 1.1386745919 0 2.7905251237 -0.3497104425 -0.0327566814 0 1.6484041419 -0.4733461553 -0.7570917477 0 0.6341846453 0.0975139007 -0.0221959604 0 3.0771509953 0.5384782791 1.8895222562 0 3.8048140156 -0.663886752 -0.2576265795 0 1.4836680402 -0.9200109364 -1.732736009 0 -0.3520482006 0.1354836735 -0.2823012419 0 -4.4379353189 0.6214517478 -1.0134092052 0 -4.9684888562 0.2263712062 -0.1463139967 0 -3.11567687 0.5344400985 -1.1722085894 0 -2.6090345509 0.9436340739 -2.0502733361 0 -2.2219596205 -0.0367389796 -0.338047217 0 -2.6934350091 -0.589158163 0.8718784199 0 -3.1996096279 0.1761102261 1.4817487558 0 -3.3863094447 -1.4243450015 0.6750148486 0 -1.8131485241 -0.9497246507 1.4172186387 0 -5.0254762716 1.117984075 -1.7855354002