Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.3909,-1.3978,.6766;-1.5195,.073,-.8982;-.8294,.233,2.1188;-1.8538,-1.9008,-1.3539;-1.2211,.6839,.1061;-.2612,2.2029,.1011;-1.274,2.8766,-.7084;-.9709,2.6429,1.3204;.8911,1.9005,-.151;1.4786,1.9332,-1.439;1.9357,2.7543,.0525;1.8231,.5948,.2635;2.2915,.4253,1.2274;1.6015,-.5493,-.5433;2.0284,-1.7174,.0539;1.5134,-1.9136,1.0128;1.8392,-2.5595,-.632;3.1214,-1.6979,.2864;-1.4112,-2.384,1.1316;-1.7708,.5288,-1.8726;-1.1164,-.124,1.1412;-1.6632,-1.1715,-.6575; /NFS_R1/Quicomp/gaussian/g16/g16 Output=NC_OMe.log chk=NC_OMe.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 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/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 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 9 10 11 12 13 14 15 16 17 18 1.0862 1.3834 1.3803 1.2128 1.1046 1.2757 1.0796 1.0263 1.7969 1.3172 1.4611 1.4778 1.2176 1.4161 1.3644 1.6569 1.085 1.4175 1.3796 1.106 1.1025 1.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 19 19 21 5 5 20 2 2 6 5 5 5 7 7 8 6 6 6 10 10 11 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 9 8 9 9 10 11 12 11 12 12 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 134.3513 123.3662 102.2804 125.3508 111.2731 122.9112 123.7062 111.1818 118.5692 91.2058 89.5896 107.2289 89.2505 130.9758 134.3618 125.1125 122.5649 132.5495 78.6711 90.7056 91.4383 126.029 113.9358 116.5562 112.867 112.4285 108.924 112.2074 108.9018 106.1437 108.0907 131.3998 106.5675 121.9961 108.673 125.1679 125.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 2 21 21 21 2 2 6 6 5 5 5 7 7 7 8 8 8 6 6 10 10 11 11 9 13 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 14 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 6 6 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 15 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 9 7 8 9 1 3 1 3 10 11 12 10 11 12 10 11 12 13 14 13 14 13 14 15 15 16 17 18 0.6865 178.4618 -178.766 -0.9907 -178.0193 -3.7741 1.512 175.7571 -35.7328 173.2215 151.9337 0.8881 -1.5522 -175.7457 -174.105 11.7014 60.5654 149.8071 -73.3206 -150.3644 -61.1227 75.7496 0.1408 178.1732 -152.5647 25.4677 95.384 -165.1693 -36.3643 -11.9849 87.4618 -143.7332 -157.5914 -58.1446 70.6603 -76.9659 81.1099 140.6493 -61.2749 61.9646 -139.9596 -160.1022 0.1686 60.0088 -179.1946 -59.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 334 210 543.9230484389 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 22 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00391 0.00506 0.00813 0.01174 0.01626 0.02041 0.02234 0.02329 0.02503 0.02950 0.03415 0.04312 0.05802 0.06055 0.06327 0.07245 0.08411 0.09978 0.10267 0.10641 0.12350 0.12544 0.13085 0.13698 0.14579 0.15944 0.15988 0.15998 0.16003 0.16027 0.16041 0.16063 0.17665 0.20658 0.21948 0.22552 0.22804 0.23555 0.24742 0.25561 0.27877 0.30306 0.31812 0.32926 0.33215 0.33367 0.33802 0.35266 0.35717 0.36095 0.42509 0.43418 0.44440 0.46102 0.49058 0.51154 0.59346 0.70861 0.89789 -4.90607498e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D45 D46 2.05048 2.58164 2.59861 2.48602 2.05279 2.53981 2.05145 1.91061 3.03562 2.58794 2.32312 2.32250 3.11400 2.09046 2.08460 2.80235 2.08350 2.59485 2.63641 2.09337 2.07695 2.08841 2.30029 2.13981 1.84305 2.18317 1.91450 2.18532 2.18992 1.87843 2.20108 1.86253 1.83236 1.86222 1.96326 1.96345 1.96860 1.93287 1.87296 1.99723 1.85723 1.89237 1.90599 2.09705 2.00662 1.99770 2.01257 1.94673 1.88502 1.94964 1.89456 1.88808 1.89864 2.27774 1.89669 2.10873 1.89209 2.20488 2.18620 0.01710 -3.13144 -3.13388 0.00077 3.13666 -0.01202 0.00337 3.13788 -0.14166 -3.11422 2.97944 0.00688 -0.00648 -3.14109 3.11459 -0.02002 0.88844 2.97568 -1.21428 -2.45295 -0.36570 1.72752 -0.00470 3.13074 -2.97588 0.15956 1.28774 -2.97514 -0.85742 -0.74898 1.27133 -2.89413 -2.99243 -0.97212 1.14560 -1.11992 1.37608 2.99637 -0.79082 0.97953 -2.80766 -3.02167 -0.48849 1.09209 -3.11061 -1.02337 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00001 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 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00007 0.00001 -0.00002 0.00003 0.00004 0.00010 0.00009 0.00002 -0.00000 -0.00024 0.00005 -0.00002 -0.00006 0.00004 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 0.00005 -0.00005 -0.00006 -0.00003 0.00006 -0.00001 0.00007 -0.00013 -0.00008 0.00004 0.00005 0.00012 0.00000 -0.00003 -0.00000 -0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00012 0.00006 0.00015 -0.00011 -0.00037 -0.00014 -0.00040 0.00009 0.00001 0.00009 0.00002 0.00008 0.00033 0.00008 0.00034 0.00033 0.00035 0.00039 0.00041 0.00043 0.00047 -0.00011 -0.00002 -0.00017 -0.00009 0.00007 0.00002 -0.00001 0.00015 0.00010 0.00007 0.00001 -0.00004 -0.00007 -0.00043 -0.00050 -0.00038 -0.00045 -0.00050 -0.00058 0.00015 0.00007 -0.00025 -0.00025 -0.00022 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00009 -0.00004 -0.00006 -0.00008 0.00017 -0.00005 0.00002 0.00005 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00001 0.00009 -0.00011 -0.00007 0.00007 0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00011 -0.00022 0.00009 -0.00010 0.00024 0.00005 0.00017 0.00001 0.00020 0.00004 -0.00017 0.00001 -0.00015 0.00003 -0.00011 0.00004 -0.00000 0.00008 0.00023 0.00019 0.00012 0.00002 -0.00004 -0.00014 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 -0.00000 0.00002 -0.00000 0.00015 0.00004 0.00010 -0.00001 0.00012 0.00001 0.00011 -0.00003 -0.00009 -0.00011 -0.00013 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00005 -0.00004 -0.00008 -0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00004 0.00001 -0.00002 0.00016 -0.00012 -0.00000 -0.00006 -0.00007 -0.00002 0.00004 0.00011 0.00000 -0.00011 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00008 0.00007 -0.00006 -0.00007 -0.00002 -0.00047 0.00010 -0.00034 0.00026 0.00002 0.00029 0.00006 -0.00010 0.00034 -0.00007 0.00037 0.00022 0.00039 0.00039 0.00049 0.00066 0.00066 0.00001 -0.00000 -0.00022 -0.00022 0.00001 -0.00002 -0.00007 0.00012 0.00010 0.00004 0.00001 -0.00002 -0.00007 -0.00028 -0.00047 -0.00028 -0.00046 -0.00038 -0.00056 0.00026 0.00004 -0.00034 -0.00036 -0.00034 2.05048 2.58162 2.59860 2.48601 2.05279 2.53985 2.05145 1.91062 3.03564 2.58795 2.32313 2.32255 3.11396 2.09038 2.08454 2.80235 2.08350 2.59484 2.63642 2.09338 2.07695 2.08841 2.30028 2.13980 1.84307 2.18319 1.91449 2.18532 2.18989 1.87843 2.20114 1.86249 1.83237 1.86220 1.96342 1.96333 1.96859 1.93281 1.87289 1.99721 1.85727 1.89248 1.90599 2.09694 2.00661 1.99771 2.01261 1.94671 1.88498 1.94963 1.89457 1.88810 1.89867 2.27774 1.89669 2.10874 1.89208 2.20489 2.18619 0.01718 -3.13137 -3.13393 0.00071 3.13663 -0.01248 0.00347 3.13753 -0.14140 -3.11419 2.97973 0.00693 -0.00658 -3.14075 3.11452 -0.01965 0.88866 2.97608 -1.21389 -2.45246 -0.36504 1.72818 -0.00469 3.13074 -2.97610 0.15934 1.28774 -2.97516 -0.85749 -0.74885 1.27144 -2.89408 -2.99243 -0.97214 1.14553 -1.12021 1.37561 2.99609 -0.79128 0.97915 -2.80822 -3.02141 -0.48844 1.09176 -3.11096 -1.02371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001751 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.436739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 9 10 11 12 13 14 15 16 17 18 1.0851 1.3661 1.3751 1.3155 1.0863 1.344 1.0856 1.0111 1.6064 1.3695 1.2293 1.229 1.6479 1.1062 1.1031 1.4829 1.1025 1.3731 1.3951 1.1078 1.0991 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 19 19 21 5 5 20 2 2 6 5 5 5 7 7 8 6 6 6 10 10 11 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 9 8 9 9 10 11 12 11 12 12 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 131.7967 122.6019 105.5992 125.0863 109.6926 125.2098 125.473 107.6258 126.1126 106.7151 104.9867 106.6972 112.4867 112.4975 112.7922 110.7451 107.3126 114.4327 106.4117 108.4248 109.2052 120.1521 114.971 114.4599 115.3119 111.5393 108.0035 111.7062 108.5504 108.1791 108.7841 130.505 108.6723 120.8215 108.4085 126.3303 125.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 2 21 21 21 2 2 6 6 5 5 5 7 7 7 8 8 8 6 6 10 10 11 11 9 13 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 6 6 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 9 7 8 9 1 3 1 3 10 11 12 10 11 12 10 11 12 13 14 13 14 13 14 15 15 16 17 0.9796 -179.4183 -179.5579 0.0442 179.7172 -0.6886 0.1929 179.7871 -8.1165 -178.4316 170.7092 0.3941 -0.3713 -179.9709 178.4526 -1.147 50.9036 170.494 -69.5733 -140.5436 -20.9532 98.9795 -0.2693 179.3784 -170.5054 9.1423 73.7819 -170.4629 -49.1263 -42.9132 72.8421 -165.8213 -171.4538 -55.6985 65.6381 -64.1668 78.8434 171.6791 -45.3107 56.1228 -160.867 -173.1291 -27.9882 62.5723 -178.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0146157753 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.3909,-1.3978,.6766;-1.5195,.073,-.8982;-.8294,.233,2.1188;-1.8538,-1.9008,-1.3539;-1.2211,.6839,.1061;-.2612,2.2029,.1011;-1.274,2.8766,-.7084;-.9709,2.6429,1.3204;.8911,1.9005,-.1509;1.4786,1.9332,-1.439;1.9357,2.7543,.0525;1.8231,.5948,.2635;2.2915,.4253,1.2274;1.6015,-.5493,-.5433;2.0284,-1.7174,.0539;1.5134,-1.9136,1.0128;1.8392,-2.5595,-.632;3.1214,-1.6979,.2864;-1.4112,-2.384,1.1316;-1.7708,.5287,-1.8726;-1.1164,-.124,1.1412;-1.6632,-1.1715,-.6575; 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0.000000 2.205586 0.000000 2.229661 3.190587 0.000000 2.135548 2.097021 4.214030 0.000000 2.222566 1.315546 2.139490 3.143621 0.000000 3.775542 2.600743 2.900914 4.641519 1.606382 0.000000 4.470995 2.891365 3.864250 4.963283 2.286415 1.229340 0.000000 4.090409 3.505655 2.533252 5.398013 2.260975 1.229014 2.043889 0.000000 4.489871 3.246987 3.810259 5.121569 2.610935 1.647858 2.403542 2.407286 0.000000 4.777082 3.153184 4.569780 4.929141 2.967265 2.287039 2.634332 3.316851 1.106223 0.000000 5.501278 4.282771 4.524210 6.210865 3.551739 2.239245 2.771082 2.657343 1.103125 1.769231 0.000000 4.213574 3.606744 3.560119 5.073108 2.980761 2.633640 3.680788 3.055759 1.482937 2.111824 2.119488 0.000000 4.442732 4.291208 3.327391 5.682970 3.427694 3.050014 4.211976 3.026358 2.248826 3.112113 2.577805 1.102543 0.000000 3.521731 3.114347 3.602470 4.098386 2.910490 3.257044 4.235798 3.868338 2.409121 2.575347 3.311780 1.373135 2.086819 0.000000 3.846514 4.134313 3.978030 4.610097 3.922185 4.443597 5.515216 4.821095 3.674465 3.937932 4.449624 2.338799 2.499707 1.395128 0.000000 3.583316 4.355433 3.366165 4.819813 3.904108 4.484016 5.647739 4.595276 4.009022 4.513918 4.735374 2.670420 2.409126 2.075654 1.107766 0.000000 3.767186 4.191737 4.466617 4.164504 4.286775 5.088615 6.066952 5.583813 4.433087 4.503231 5.312058 3.258587 3.559466 2.025388 1.099077 1.791591 0.000000 4.946167 5.098923 4.881729 5.646639 4.845696 5.111142 6.178937 5.446899 4.063095 4.303717 4.636273 2.642899 2.692185 2.075617 1.105140 1.792310 1.792076 0.000000 1.085067 3.236894 2.794518 2.560704 3.290317 4.808843 5.533868 5.000843 5.476261 5.786451 6.474784 5.023823 5.128094 4.231941 4.232552 3.827213 3.993132 5.314999 0.000000 3.253826 1.086287 4.195217 2.554808 2.133906 2.906627 2.837467 4.010806 3.337729 2.907521 4.302192 3.964823 4.822375 3.531422 4.697128 5.110981 4.722909 5.552089 4.241495 0.000000 1.366147 2.167301 1.085582 3.165577 1.369480 2.655009 3.504081 2.764134 3.548941 4.080067 4.446926 3.411834 3.512898 3.165821 3.719158 3.359644 4.025750 4.730357 2.240465 3.218296 0.000000 1.375125 1.344010 3.252785 1.011053 2.174543 3.724736 4.156517 4.411308 4.318833 4.286525 5.394060 4.296887 4.839866 3.479502 4.101028 4.203576 3.881181 5.167392 2.162458 2.161007 2.183501 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.0195,-.9115,.5834;-1.3747,.5566,-.931;-.8662,.1205,2.1885;-2.6346,-1.0348,-1.4579;-.8255,.9248,.2064;.2908,2.0674,.3758;-.1333,3.0648,-.2044;.3911,2.2364,1.589;1.6735,1.4829,-.3038;1.6,1.4876,-1.4075;2.4877,2.1799,-.0427;2.0424,.1154,.1356;2.3017,-.0764,1.1899;1.3407,-.8973,-.4707;1.5733,-2.1739,.0416;1.2641,-2.2489,1.1027;.9812,-2.8891,-.5465;2.6402,-2.4538,-.0272;-2.5322,-1.7767,.9908;-1.2364,1.0608,-1.8832;-1.2097,.0235,1.1633;-2.111,-.5515,-.7406; 1.7791423 1.2380169 0.8969345 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. 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 0.7555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 0.00094 -0.00024 0.00044 -0.00005 -0.00555 0.03248 -0.00181 -0.00102 -0.03171 0.00974 0.00622 0.31700 -0.01041 0.07409 -0.00060 0.00132 -0.00024 0.00263 -0.00010 0.00001 0.00140 0.00053 1.05282 -0.26441 1.94661 -0.20558 -1.79359 46.59173 -8.09864 -4.56864 -35.65020 43.55194 27.78670 356.36892 -46.52173 -44.91073 -0.67339 5.88568 -1.06428 11.73692 -0.45297 0.03911 1.57330 0.17071 0.37567 -0.09435 0.69460 -0.07336 -0.64000 16.62509 -2.88980 -1.63021 -12.72088 15.54041 9.91498 127.16129 -16.60011 -16.02527 -0.24028 2.10016 -0.37976 4.18802 -0.16163 0.01395 0.56139 0.06091 0.35118 -0.08820 0.64932 -0.06857 -0.59828 15.54133 -2.70142 -1.52393 -11.89163 14.52736 9.26864 118.87188 -15.51798 -14.98061 -0.22462 1.96325 -0.35501 3.91501 -0.15109 0.01304 0.52480 0.05694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.009318 0.003731 0.003971 0.001489 0.012301 0.010096 0.002110 0.001736 0.043079 -0.008660 -0.011841 0.492500 0.005293 0.414393 -0.008973 -0.007219 -0.004751 -0.003041 0.001171 0.002370 0.004524 0.008784 -0.004023 -0.001848 -0.003979 -0.000578 -0.008700 -0.002566 -0.000109 0.000077 -0.022376 0.002821 0.022064 -0.380703 -0.060799 -0.263491 0.018860 0.011132 0.009655 0.009971 0.000424 -0.001686 -0.002798 -0.004476 -0.005296 -0.001883 0.000008 -0.000912 -0.003600 -0.007529 -0.002001 -0.001813 -0.020704 0.005839 -0.010223 -0.111797 0.055506 -0.150902 -0.009887 -0.003912 -0.004904 -0.006930 -0.001594 -0.000684 -0.001727 -0.004309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000732 0.000639 0.000613 0.001658 -0.005846 -0.012410 -0.003097 -0.003668 -0.013212 -0.006121 -0.002680 0.378835 0.004115 0.153574 -0.008061 0.002166 0.000143 -0.008030 0.002230 -0.000207 0.003323 0.001301 -0.003012 0.003072 -0.005507 0.001184 0.000656 -0.001884 0.001208 -0.002332 -0.011009 0.008123 0.000657 -0.652296 0.029662 -0.354227 0.002248 -0.000640 -0.000273 0.000910 -0.000977 0.002176 -0.001330 -0.000774 0.000125 -0.000060 -0.000131 0.000877 -0.000174 -0.000684 -0.000947 0.001578 0.006424 -0.013928 -0.000276 -0.258422 -0.031907 -0.108279 -0.001382 -0.006296 0.002523 -0.001927 -0.000929 -0.000226 -0.000122 0.000664 0.1983 -0.1395 0.9702 -0.0212 0.989 0.1465 0.9799 0.0496 -0.1932 -0.0059 -0.004 0.0099 -0.796 -0.539 1.335 -0.284 -0.192 0.476 -0.265 -0.18 0.445 1 C 13 -0.4071 0.2151 0.8877 0.0147 0.9733 -0.2291 0.9133 0.0802 0.3994 -0.0033 -0.0018 0.0051 -0.444 -0.245 0.688 -0.158 -0.087 0.246 -0.148 -0.082 0.23 2 C 13 -0.3759 0.7998 -0.4679 0.436 0.5982 0.6723 0.8177 0.0487 -0.5736 -0.0042 -0.0037 0.0079 -2.236 -1.963 4.199 -0.798 -0.701 1.498 -0.746 -0.655 1.401 3 H 1 -0.1614 0.7581 -0.6319 -0.5632 0.455 0.6897 0.8104 0.4672 0.3535 -0.0017 -0.0013 0.003 -0.886 -0.694 1.58 -0.316 -0.247 0.564 -0.296 -0.231 0.527 4 H 1 0.2513 0.9679 5.0E-4 -0.0377 0.0093 0.9992 0.9672 -0.2511 0.0389 -0.0102 -0.0036 0.0138 -0.394 -0.14 0.534 -0.141 -0.05 0.191 -0.131 -0.047 0.178 5 N 14 0.4882 0.7614 0.4265 -0.1838 -0.3881 0.9031 0.8532 -0.5193 -0.0495 -0.0109 -0.0069 0.0178 -1.867 -1.173 3.04 -0.666 -0.419 1.085 -0.623 -0.391 1.014 6 B 11 0.1647 0.5576 0.8136 0.5835 0.61 -0.5362 0.7953 -0.563 0.2248 -0.0024 -0.0022 0.0046 -1.284 -1.194 2.478 -0.458 -0.426 0.884 -0.428 -0.398 0.826 7 H 1 0.6283 0.3973 0.6688 0.2475 0.713 -0.6561 0.7375 -0.5777 -0.3496 -0.0031 -0.0026 0.0057 -1.636 -1.413 3.049 -0.584 -0.504 1.088 -0.546 -0.471 1.017 8 H 1 0.0539 0.7945 -0.6048 0.2575 0.5742 0.7772 0.9648 -0.1976 -0.1737 -0.0282 -0.0196 0.0478 -3.779 -2.631 6.41 -1.348 -0.939 2.287 -1.261 -0.878 2.138 9 C 13 0.9055 -0.0237 -0.4237 0.2825 0.7787 0.5603 0.3166 -0.627 0.7118 -0.0123 -0.0094 0.0217 -6.563 -5.027 11.59 -2.342 -1.794 4.136 -2.189 -1.677 3.866 10 H 1 0.9517 0.0719 -0.2986 0.2969 0.033 0.9543 -0.0785 0.9969 -0.01 -0.0123 -0.01 0.0223 -6.536 -5.35 11.886 -2.332 -1.909 4.241 -2.18 -1.785 3.965 11 H 1 0.2174 0.6542 0.7244 -0.5573 0.6925 -0.4582 0.8014 0.3041 -0.5151 -0.541 -0.5146 1.0555 -72.591 -69.051 141.642 -25.902 -24.639 50.541 -24.214 -23.033 47.247 12 C 13 -0.1591 0.9477 0.2767 0.9137 0.2475 -0.3224 0.374 -0.2016 0.9053 -0.0708 -0.0041 0.0749 -37.78 -2.165 39.945 -13.481 -0.773 14.253 -12.602 -0.722 13.324 13 H 1 0.246 0.579 0.7774 -0.4084 0.7892 -0.4586 0.879 0.2047 -0.4306 -0.3436 -0.2801 0.6237 24.865 20.265 -45.129 8.872 7.231 -16.103 8.294 6.76 -15.054 14 O 17 0.787 0.1764 -0.5911 0.5583 0.2038 0.8042 -0.2624 0.963 -0.0619 -0.0125 -0.0087 0.0211 -1.673 -1.164 2.837 -0.597 -0.415 1.012 -0.558 -0.388 0.946 15 C 13 0.9886 -0.1367 -0.0639 0.106 0.328 0.9387 0.1074 0.9347 -0.3388 -0.0075 -0.0062 0.0137 -3.99 -3.3 7.289 -1.424 -1.177 2.601 -1.331 -1.101 2.431 16 H 1 0.3858 -0.1555 0.9094 0.9225 0.0581 -0.3815 0.0065 0.9861 0.1659 -0.0055 -0.0046 0.0101 -2.909 -2.47 5.378 -1.038 -0.881 1.919 -0.97 -0.824 1.794 17 H 1 -0.018 0.1035 0.9945 0.9035 0.4276 -0.0281 -0.4282 0.898 -0.1012 -0.0071 -0.0069 0.014 -3.814 -3.665 7.479 -1.361 -1.308 2.669 -1.272 -1.223 2.495 18 H 1 0.0997 0.2783 0.9553 -0.6713 0.7275 -0.1419 0.7345 0.6271 -0.2593 -0.002 -0.0015 0.0034 -1.05 -0.775 1.825 -0.375 -0.277 0.651 -0.35 -0.259 0.609 19 H 1 -0.3721 0.511 0.7749 0.2787 0.8578 -0.4319 0.8854 -0.0552 0.4616 -0.0019 -0.0016 0.0035 -1.002 -0.875 1.877 -0.358 -0.312 0.67 -0.334 -0.292 0.626 20 H 1 -0.3748 0.9131 -0.1605 0.0935 0.2095 0.9733 0.9224 0.3498 -0.1638 -0.0041 -0.0019 0.006 -0.556 -0.252 0.808 -0.198 -0.09 0.288 -0.185 -0.084 0.269 21 C 13 -3.95328963e-01 -2.86922516e+00 -3.32649109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 1 1 7 5 1 1 6 1 1 6 1 8 6 1 1 1 1 1 6 7 0.000686251 0.011834464 0.005566303 -0.042061932 0.007982096 -0.150920289 0.001233216 0.000926041 0.004840118 -0.000141024 0.009661289 0.009204454 0.057872765 0.130831814 0.092067644 -0.514438164 0.124087593 0.104123333 0.049173509 -0.016014848 0.016641980 0.043848828 -0.011967067 -0.032302446 0.576691918 -0.094633188 -0.138806306 -0.049933910 -0.004609179 0.057957910 -0.071583989 -0.035535632 0.001757933 -0.052213046 0.015160844 -0.042183003 -0.000457122 -0.000172400 0.008252382 -0.000895470 0.041281620 0.022767848 0.014355940 -0.015161578 0.007412508 -0.002667240 -0.000457629 -0.001117411 -0.000080906 0.002159102 0.000790698 -0.005372900 -0.000285974 -0.003711173 -0.001000412 0.001164969 -0.000195158 0.009998386 -0.003047976 0.006644826 -0.000052793 -0.052042602 0.028988010 -0.012961907 -0.111161760 0.002219837 0.576691918 0.106439908 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7549 0.7542 0.7540 0.7541 0.7543 0.7540 0.7539 0.7538 0.7537 0.7538 0.7538 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -444.917866766517 -444.917867448688 -0.000000682171 -444.917867497770 -0.000000049082 -444.917867502074 -0.000000004304 -444.917867503351 -0.000000001277 -444.917867503483 -0.000000000131 -444.917867503520 -0.000000000038 -444.917867503525 -0.000000000005 -444.917867503528 -0.000000000003 -444.917867504 9 0.7537 4.402274071129e+02 -2.110793642056e+03 6.868230232617e+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. 0.7537 (Enter /NFS_R1/Quicomp/gaussian/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 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 0.00051 0.00079 0.00004 0.00001 -0.00584 0.05138 0.00192 -0.00054 -0.02883 0.00492 0.00625 0.28217 -0.00459 0.05441 -0.00194 0.00171 -0.00045 0.00165 -0.00003 -0.00006 0.00094 -0.00041 0.57348 0.89131 0.18422 0.04548 -1.88577 73.70058 8.57680 -2.41393 -32.40643 22.00020 27.92998 317.21263 -20.52680 -32.98351 -2.18199 7.62665 -2.00560 7.37976 -0.14653 -0.28054 1.05238 -0.13214 0.20463 0.31804 0.06573 0.01623 -0.67289 26.29820 3.06042 -0.86135 -11.56342 7.85022 9.96611 113.18935 -7.32447 -11.76934 -0.77859 2.72138 -0.71565 2.63328 -0.05228 -0.10010 0.37551 -0.04715 0.19129 0.29731 0.06145 0.01517 -0.62903 24.58387 2.86091 -0.80520 -10.80962 7.33848 9.31644 105.81074 -6.84700 -11.00212 -0.72783 2.54398 -0.66900 2.46162 -0.04888 -0.09358 0.35103 -0.04408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003134 0.007212 0.002792 0.001743 0.005143 0.029114 -0.000140 -0.002373 0.023840 -0.006185 -0.008405 0.652878 -0.006445 0.403362 -0.007542 -0.004648 -0.003330 -0.006281 0.001656 0.002002 0.004933 0.002645 -0.000930 -0.002340 -0.002956 -0.000897 -0.003062 -0.012253 0.003546 -0.000674 0.004246 0.001453 0.018097 -0.455463 -0.056193 -0.293798 0.014900 0.007180 0.008625 0.014289 -0.000582 -0.001660 -0.001901 -0.001828 -0.002204 -0.004872 0.000164 -0.000846 -0.002081 -0.016861 -0.003406 0.003047 -0.028086 0.004732 -0.009692 -0.197415 0.062638 -0.109564 -0.007358 -0.002531 -0.005295 -0.008008 -0.001074 -0.000341 -0.003032 -0.000817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000171 -0.004266 -0.000198 0.000621 -0.001322 -0.026059 -0.005492 -0.004761 -0.038026 -0.005375 0.004244 -0.206938 -0.015371 -0.050338 0.006563 0.004071 0.004092 -0.003570 0.001105 -0.001149 -0.001655 0.001884 -0.001303 0.001924 -0.003757 0.000906 0.000801 -0.020342 0.000260 -0.004757 -0.009999 0.005807 -0.000071 -0.571340 0.010734 -0.388430 -0.000807 -0.001923 0.000018 0.000764 -0.000710 0.002595 -0.003765 0.001269 0.000619 0.000014 -0.000158 0.000164 -0.001356 0.009363 -0.002578 0.004875 0.002214 -0.011689 0.000317 0.094397 -0.017397 0.007888 -0.005804 -0.006946 0.001764 -0.000727 -0.000251 -0.000739 0.001579 -0.000131 0.2135 -0.3353 0.9176 0.0693 0.9421 0.3281 0.9745 0.0064 -0.2244 -0.0027 -7.0E-4 0.0034 -0.367 -0.094 0.461 -0.131 -0.034 0.164 -0.122 -0.031 0.154 1 C 13 -0.258 -0.3601 0.8965 0.2652 0.8659 0.4241 0.929 -0.3472 0.1279 -0.0054 -0.0036 0.0091 -0.729 -0.488 1.217 -0.26 -0.174 0.434 -0.243 -0.163 0.406 2 C 13 0.2371 0.9169 0.3211 0.5277 -0.399 0.7498 0.8156 -0.0083 -0.5785 -0.0031 -0.0024 0.0055 -1.634 -1.278 2.913 -0.583 -0.456 1.039 -0.545 -0.426 0.972 3 H 1 -0.3399 0.2584 0.9043 -0.1101 0.944 -0.3111 0.934 0.2054 0.2924 -0.0011 -0.001 0.0022 -0.608 -0.546 1.154 -0.217 -0.195 0.412 -0.203 -0.182 0.385 4 H 1 0.0728 0.8361 0.5438 -0.2058 -0.5209 0.8284 0.9759 -0.1722 0.1342 -0.0041 -0.0014 0.0055 -0.157 -0.055 0.212 -0.056 -0.02 0.075 -0.052 -0.018 0.071 5 N 14 0.5204 0.6947 0.4965 0.019 -0.5908 0.8066 0.8537 -0.4103 -0.3206 -0.0251 -0.0242 0.0493 -4.294 -4.143 8.437 -1.532 -1.478 3.011 -1.432 -1.382 2.814 6 B 11 0.5327 0.5268 0.6623 -0.6387 -0.2632 0.723 -0.5553 0.8082 -0.1962 -0.0052 -0.0027 0.0079 -2.8 -1.439 4.239 -0.999 -0.514 1.513 -0.934 -0.48 1.414 7 H 1 0.8086 0.5783 0.1086 0.3472 -0.6179 0.7054 -0.475 0.5327 0.7004 -0.0064 -0.0036 0.01 -3.423 -1.902 5.325 -1.222 -0.679 1.9 -1.142 -0.634 1.776 8 H 1 0.4046 0.3741 0.8345 0.462 0.7038 -0.5396 0.7892 -0.6039 -0.1119 -0.0319 -0.0224 0.0544 -4.286 -3.008 7.294 -1.529 -1.073 2.603 -1.43 -1.003 2.433 9 C 13 0.7452 0.6294 0.2205 -0.587 0.4622 0.6646 0.3164 -0.6247 0.7139 -0.009 -0.0085 0.0175 -4.806 -4.549 9.355 -1.715 -1.623 3.338 -1.603 -1.517 3.12 10 H 1 0.177 -0.0382 0.9835 0.972 -0.1499 -0.1808 0.1543 0.988 0.0106 -0.0097 -0.009 0.0188 -5.185 -4.826 10.011 -1.85 -1.722 3.572 -1.729 -1.61 3.339 11 H 1 0.3645 0.823 0.4356 0.2959 -0.5459 0.7838 0.8829 -0.1568 -0.4425 -0.4972 -0.4788 0.976 -66.713 -64.255 130.968 -23.805 -22.928 46.733 -22.253 -21.433 43.686 12 C 13 0.244 0.9631 0.1133 0.954 -0.2174 -0.2065 0.1743 -0.1585 0.9719 -0.0621 -0.0053 0.0674 -33.152 -2.809 35.961 -11.829 -1.002 12.832 -11.058 -0.937 11.995 13 H 1 0.4384 0.4739 0.7637 -0.1835 0.879 -0.4401 0.8798 -0.0528 -0.4723 -0.3277 -0.2872 0.6149 23.709 20.785 -44.494 8.46 7.416 -15.876 7.909 6.933 -14.842 14 O 17 0.7773 -0.3322 -0.5342 0.5777 0.0407 0.8152 0.2491 0.9423 -0.2235 -0.0098 -0.0082 0.018 -1.314 -1.103 2.417 -0.469 -0.394 0.862 -0.438 -0.368 0.806 15 C 13 -0.4067 0.5145 0.7549 0.8756 -0.0163 0.4828 0.2607 0.8573 -0.4439 -0.0062 -0.0058 0.012 -3.324 -3.086 6.41 -1.186 -1.101 2.287 -1.109 -1.03 2.138 16 H 1 0.3637 -0.2154 0.9063 0.8851 -0.2233 -0.4083 0.2903 0.9507 0.1094 -0.0057 -0.0044 0.0101 -3.045 -2.332 5.377 -1.087 -0.832 1.919 -1.016 -0.778 1.794 17 H 1 -0.4032 -0.0343 0.9145 0.8997 0.1678 0.403 -0.1672 0.9852 -0.0368 -0.0083 -0.0066 0.0149 -4.438 -3.524 7.962 -1.584 -1.257 2.841 -1.48 -1.175 2.656 18 H 1 0.2628 -0.0729 0.9621 -0.3385 0.9268 0.1627 0.9035 0.3684 -0.2189 -0.0012 -0.001 0.0023 -0.666 -0.549 1.215 -0.238 -0.196 0.434 -0.222 -0.183 0.405 19 H 1 -0.5587 -0.0926 0.8242 0.1443 0.9677 0.2066 0.8167 -0.2344 0.5273 -0.002 -0.002 0.004 -1.076 -1.062 2.138 -0.384 -0.379 0.763 -0.359 -0.354 0.713 20 H 1 0.2932 -0.321 0.9006 0.332 0.9175 0.219 0.8966 -0.2348 -0.3755 -0.0048 -0.0021 0.0069 -0.647 -0.285 0.932 -0.231 -0.102 0.332 -0.216 -0.095 0.311 21 C 13 PT9961.300S 2025-06-25T15:09:59.000 -19.26212 -14.54756 -14.49624 -10.39658 -10.36327 -10.34830 -10.33832 -10.30356 -10.23321 -6.78382 -1.16539 -1.13388 -1.01970 -0.88186 -0.82579 -0.76351 -0.74629 -0.73039 -0.69375 -0.65333 -0.59890 -0.57936 -0.56892 -0.56243 -0.54967 -0.53921 -0.53529 -0.52356 -0.45202 -0.44637 -0.43285 -0.40636 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2.17101 2.18421 2.20743 2.23350 2.28525 2.29782 2.31336 2.34320 2.40587 2.41649 2.43249 2.44635 2.48968 2.52526 2.53686 2.55434 2.59071 2.61642 2.65699 2.71686 2.73792 2.74400 2.75430 2.80202 2.81134 2.85577 2.86789 2.89186 2.90116 2.94518 2.96802 2.97283 2.99163 3.02905 3.04561 3.12521 3.16774 3.19902 3.24062 3.41473 3.47299 3.52218 3.63774 3.68786 -19.25892 -14.54758 -14.49634 -10.39652 -10.36325 -10.34826 -10.33840 -10.29233 -10.23347 -6.78275 -1.16535 -1.12442 -1.01973 -0.88177 -0.81437 -0.76311 -0.74339 -0.72949 -0.69349 -0.63899 -0.59792 -0.57798 -0.56280 -0.56076 -0.54804 -0.53429 -0.52976 -0.51831 -0.44955 -0.43725 -0.42836 -0.39927 -0.38848 -0.37320 -0.35297 -0.32777 -0.32336 0.05855 0.07697 0.09889 0.10283 0.15179 0.15974 0.16934 0.18523 0.20651 0.21413 0.22460 0.23116 0.23791 0.23931 0.25527 0.26227 0.27043 0.30455 0.32175 0.32716 0.35135 0.36532 0.38108 0.39228 0.42077 0.43129 0.45058 0.49619 0.50778 0.51743 0.52558 0.53770 0.54342 0.55483 0.57003 0.57777 0.59286 0.60263 0.64038 0.65062 0.67548 0.69161 0.70554 0.72702 0.73514 0.73897 0.75222 0.75430 0.76730 0.77539 0.78072 0.79082 0.80223 0.81192 0.81546 0.82836 0.84483 0.85862 0.86599 0.88301 0.90088 0.92871 0.96419 0.97739 1.00536 1.03335 1.09535 1.10575 1.14186 1.16130 1.18430 1.20098 1.22918 1.23673 1.27461 1.29664 1.32818 1.35504 1.37104 1.40275 1.42464 1.44212 1.47805 1.52008 1.54022 1.56976 1.59414 1.60955 1.61748 1.62362 1.64683 1.67749 1.71525 1.74110 1.76593 1.78626 1.80524 1.81931 1.82883 1.84486 1.87065 1.88431 1.89931 1.91557 1.93175 1.93323 1.95542 1.97895 1.98754 1.99795 2.00642 2.01997 2.03130 2.03532 2.06252 2.07526 2.08583 2.10616 2.16037 2.17455 2.18739 2.21462 2.26303 2.28721 2.29877 2.31672 2.34684 2.40809 2.41802 2.43744 2.44656 2.49372 2.52571 2.53747 2.55877 2.59370 2.61818 2.65819 2.72328 2.74046 2.74489 2.75835 2.80214 2.81165 2.85630 2.86831 2.89602 2.90424 2.94614 2.96916 2.98157 2.99651 3.03014 3.05781 3.12764 3.16780 3.20876 3.25058 3.41482 3.48036 3.52231 3.64414 3.68788 2-A. -2.06146360e+00 -2.27716935e+00 -6.05348534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2397 -5.7880 -1.5386 7.9576 -55.4617 -67.7986 -56.2579 2.9936 6.2250 -3.2338 4.3777 -7.9592 3.5815 2.9936 6.2250 -3.2338 -34.3157 -64.1894 -13.1586 -5.5151 -24.2034 -11.2205 -16.5632 -11.5991 -9.7951 -1.9230 -959.0374 -828.3418 -230.5558 30.6076 45.0675 -0.6092 -13.2023 18.4064 -12.7279 -255.7208 -183.3453 -173.2230 5.1156 3.9724 4.3437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -444.9178675 0.753734 0. 0.75001 3.628E-9 1.134E-5 0.8919648,-3.8926705,3.0007057,4.7505881,4.8267068,-0.40286 C01 [X(C6H12B1N2O1)] -1.2690229 -2.8215598 -0.4795423 0.000013706 0.000020546 -0.000007619 0.000009406 0.000019115 -0.000014537 0.000002259 -0.000001893 -0.000002682 0.000009630 -0.000010960 -0.000008011 0.000016122 -0.000013100 0.000006582 -0.000000547 0.000015616 0.000008993 0.000003684 -0.000007494 -0.000017606 0.000010201 -0.000003772 0.000008842 -0.000020824 0.000007071 -0.000029355 -0.000002670 0.000007735 0.000034833 -0.000011616 -0.000003632 -0.000001120 0.000005328 -0.000001530 0.000002358 -0.000004755 0.000007334 -0.000002379 0.000004181 -0.000007091 -0.000003263 -0.000000381 -0.000003775 0.000000961 0.000000745 0.000003424 0.000002122 -0.000002391 0.000004343 0.000000226 0.000002785 0.000003507 -0.000003025 -0.000002426 -0.000001668 0.000002675 0.000000897 -0.000001634 -0.000001067 -0.000008922 -0.000018526 -0.000010072 -0.000024411 -0.000013616 0.000033148 126.88799999999999 AuxInfo=1/0/N:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.6735,-1.443,.6078;-1.4578,.0625,-.9896;-.9246,-.0229,2.155;-2.1695,-1.8609,-1.4269;-1.0741,.6426,.1272;-.3557,2.0753,.2344;-1.0433,2.8648,-.4101;-.3426,2.3352,1.4355;1.156,1.8953,-.3963;1.1137,1.815,-1.4988;1.7172,2.8183,-.1724;1.9054,.729,.1302;2.1823,.684,1.1964;1.5551,-.4804,-.4178;2.1454,-1.5971,.1747;1.8448,-1.7011,1.2358;1.8101,-2.4892,-.3727;3.2486,-1.5472,.1321;-1.9145,-2.3976,1.0639;-1.4516,.53,-1.9701;-1.1962,-.2766,1.135;-1.8336,-1.2028,-.7367; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.01 60 C1[X(C6H12BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.6735,-1.443,.6078;-1.4578,.0625,-.9896;-.9246,-.0229,2.155;-2.1695,-1.8609,-1.4269;-1.0741,.6426,.1272;-.3557,2.0753,.2344;-1.0433,2.8648,-.4101;-.3426,2.3352,1.4355;1.156,1.8953,-.3963;1.1137,1.815,-1.4988;1.7172,2.8183,-.1724;1.9054,.729,.1302;2.1823,.684,1.1964;1.5551,-.4804,-.4178;2.1454,-1.5971,.1747;1.8448,-1.7011,1.2358;1.8101,-2.4892,-.3727;3.2486,-1.5472,.1321;-1.9145,-2.3976,1.0639;-1.4516,.53,-1.9701;-1.1962,-.2766,1.135;-1.8336,-1.2028,-.7367; 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 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_OMe.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 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 9 12 12 14 15 15 15 19 21 22 5 20 22 21 22 6 21 7 8 9 10 11 12 13 14 15 16 17 18 1.0851 1.3661 1.3751 1.3155 1.0863 1.344 1.0856 1.0111 1.6064 1.3695 1.2293 1.229 1.6479 1.1062 1.1031 1.4829 1.1025 1.3731 1.3951 1.1078 1.0991 1.1051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 19 19 21 5 5 20 2 2 6 5 5 5 7 7 8 6 6 6 10 10 11 9 9 13 12 14 14 14 16 16 17 1 1 3 1 1 2 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 14 15 15 15 15 15 15 21 21 21 22 22 22 21 22 22 20 22 22 6 21 21 7 8 9 8 9 9 10 11 12 11 12 12 13 14 14 15 16 17 18 17 18 18 3 5 5 2 4 4 131.7967 122.6019 105.5992 125.0863 109.6926 125.2098 125.473 107.6258 126.1126 106.7151 104.9867 106.6972 112.4867 112.4975 112.7922 110.7451 107.3126 114.4327 106.4117 108.4248 109.2052 120.1521 114.971 114.4599 115.3119 111.5393 108.0035 111.7062 108.5504 108.1791 108.7841 130.505 108.6723 120.8215 108.4085 126.3303 125.2598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 19 19 22 22 19 19 21 21 20 20 22 22 5 5 20 20 2 2 2 21 21 21 2 2 6 6 5 5 5 7 7 7 8 8 8 6 6 10 10 11 11 9 13 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 14 14 14 21 21 21 21 22 22 22 22 5 5 5 5 22 22 22 22 6 6 6 6 6 6 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 15 15 15 3 5 3 5 2 4 2 4 6 21 6 21 1 4 1 4 7 8 9 7 8 9 1 3 1 3 10 11 12 10 11 12 10 11 12 13 14 13 14 13 14 15 15 16 17 18 0.9796 -179.4183 -179.5579 0.0442 179.7172 -0.6886 0.1929 179.7871 -8.1165 -178.4316 170.7092 0.3941 -0.3713 -179.9709 178.4526 -1.147 50.9036 170.494 -69.5733 -140.5436 -20.9532 98.9795 -0.2693 179.3784 -170.5054 9.1423 73.7819 -170.4629 -49.1263 -42.9132 72.8421 -165.8213 -171.4538 -55.6985 65.6381 -64.1668 78.8434 171.6791 -45.3107 56.1228 -160.867 -173.1291 -27.9882 62.5723 -178.2246 -58.6346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00374 0.00458 0.00529 0.00742 0.00862 0.00904 0.01214 0.01519 0.02154 0.02256 0.03352 0.03526 0.04110 0.04563 0.04896 0.05745 0.05970 0.06553 0.08554 0.08587 0.08701 0.09906 0.10083 0.10376 0.10779 0.11476 0.12107 0.12132 0.13587 0.15423 0.17270 0.17952 0.18545 0.18828 0.21151 0.21813 0.22490 0.23821 0.24591 0.24859 0.31466 0.32357 0.32991 0.33043 0.33763 0.34004 0.34685 0.37257 0.38307 0.38455 0.38501 0.38828 0.42191 0.43551 0.45793 0.46529 0.48856 0.51643 0.61655 Angle between quadratic step and forces= 69.88 degrees. 1 2 0.00055303 0.00000023 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D45 D46 2.05048 2.58164 2.59861 2.48602 2.05279 2.53981 2.05145 1.91061 3.03562 2.58794 2.32312 2.32250 3.11400 2.09046 2.08460 2.80235 2.08350 2.59485 2.63641 2.09337 2.07695 2.08841 2.30029 2.13981 1.84305 2.18317 1.91450 2.18532 2.18992 1.87843 2.20108 1.86253 1.83236 1.86222 1.96326 1.96345 1.96860 1.93287 1.87296 1.99723 1.85723 1.89237 1.90599 2.09705 2.00662 1.99770 2.01257 1.94673 1.88502 1.94964 1.89456 1.88808 1.89864 2.27774 1.89669 2.10873 1.89209 2.20488 2.18620 0.01710 -3.13144 -3.13388 0.00077 3.13666 -0.01202 0.00337 3.13788 -0.14166 -3.11422 2.97944 0.00688 -0.00648 -3.14109 3.11459 -0.02002 0.88844 2.97568 -1.21428 -2.45295 -0.36570 1.72752 -0.00470 3.13074 -2.97588 0.15956 1.28774 -2.97514 -0.85742 -0.74898 1.27133 -2.89413 -2.99243 -0.97212 1.14560 -1.11992 1.37608 2.99637 -0.79082 0.97953 -2.80766 -3.02167 -0.48849 1.09209 -3.11061 -1.02337 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 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-0.00018 -0.00001 -0.00028 -0.00008 -0.00036 -0.00012 -0.00040 0.00041 0.00009 -0.00081 -0.00083 -0.00082 0.00001 -0.00003 -0.00004 0.00000 -0.00000 0.00005 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00003 -0.00011 -0.00011 -0.00003 0.00003 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00010 -0.00007 0.00003 -0.00002 0.00026 -0.00016 -0.00005 0.00002 -0.00007 -0.00005 -0.00002 0.00011 0.00001 -0.00016 -0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00011 0.00012 -0.00007 -0.00005 -0.00006 -0.00079 0.00009 -0.00064 0.00050 0.00008 0.00049 0.00007 -0.00011 0.00061 -0.00011 0.00061 0.00018 0.00047 0.00042 0.00066 0.00095 0.00090 -0.00001 0.00000 -0.00042 -0.00040 -0.00005 -0.00010 -0.00018 0.00013 0.00008 0.00000 -0.00005 -0.00010 -0.00018 -0.00001 -0.00028 -0.00008 -0.00036 -0.00012 -0.00040 0.00041 0.00009 -0.00081 -0.00083 -0.00082 2.05049 2.58161 2.59857 2.48602 2.05279 2.53986 2.05145 1.91063 3.03567 2.58793 2.32312 2.32253 3.11389 2.09035 2.08458 2.80237 2.08350 2.59487 2.63641 2.09338 2.07695 2.08842 2.30027 2.13981 1.84307 2.18319 1.91447 2.18532 2.18988 1.87843 2.20118 1.86247 1.83240 1.86220 1.96353 1.96329 1.96854 1.93288 1.87289 1.99718 1.85722 1.89248 1.90600 2.09689 2.00661 1.99769 2.01262 1.94672 1.88498 1.94964 1.89456 1.88810 1.89867 2.27773 1.89670 2.10873 1.89208 2.20490 2.18618 0.01720 -3.13132 -3.13394 0.00072 3.13660 -0.01281 0.00346 3.13724 -0.14116 -3.11414 2.97993 0.00695 -0.00659 -3.14047 3.11447 -0.01941 0.88862 2.97615 -1.21387 -2.45228 -0.36475 1.72842 -0.00471 3.13074 -2.97630 0.15916 1.28768 -2.97524 -0.85759 -0.74885 1.27141 -2.89413 -2.99248 -0.97222 1.14543 -1.11993 1.37579 2.99629 -0.79118 0.97940 -2.80806 -3.02126 -0.48839 1.09129 -3.11144 -1.02419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001911 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.628925e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 38 37 538.8397605652 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 -0.0144163873 0.000000 2.205586 0.000000 2.229661 3.190587 0.000000 2.135548 2.097021 4.214030 0.000000 2.222566 1.315546 2.139490 3.143621 0.000000 3.775542 2.600743 2.900914 4.641519 1.606382 0.000000 4.470995 2.891365 3.864250 4.963283 2.286415 1.229340 0.000000 4.090409 3.505655 2.533252 5.398013 2.260975 1.229014 2.043889 0.000000 4.489871 3.246987 3.810259 5.121569 2.610935 1.647858 2.403542 2.407286 0.000000 4.777082 3.153184 4.569780 4.929141 2.967265 2.287039 2.634332 3.316851 1.106223 0.000000 5.501278 4.282771 4.524210 6.210865 3.551739 2.239245 2.771082 2.657343 1.103125 1.769231 0.000000 4.213574 3.606744 3.560119 5.073108 2.980761 2.633640 3.680788 3.055759 1.482937 2.111824 2.119488 0.000000 4.442732 4.291208 3.327391 5.682970 3.427694 3.050014 4.211976 3.026358 2.248826 3.112113 2.577805 1.102543 0.000000 3.521731 3.114347 3.602470 4.098386 2.910490 3.257044 4.235798 3.868338 2.409121 2.575347 3.311780 1.373135 2.086819 0.000000 3.846514 4.134313 3.978030 4.610097 3.922185 4.443597 5.515216 4.821095 3.674465 3.937932 4.449624 2.338799 2.499707 1.395128 0.000000 3.583316 4.355433 3.366165 4.819813 3.904108 4.484016 5.647739 4.595276 4.009022 4.513918 4.735374 2.670420 2.409126 2.075654 1.107766 0.000000 3.767186 4.191737 4.466617 4.164504 4.286775 5.088615 6.066952 5.583813 4.433087 4.503231 5.312058 3.258587 3.559466 2.025388 1.099077 1.791591 0.000000 4.946167 5.098923 4.881729 5.646639 4.845696 5.111142 6.178937 5.446899 4.063095 4.303717 4.636273 2.642899 2.692185 2.075617 1.105140 1.792310 1.792076 0.000000 1.085067 3.236894 2.794518 2.560704 3.290317 4.808843 5.533868 5.000843 5.476261 5.786451 6.474784 5.023823 5.128094 4.231941 4.232552 3.827213 3.993132 5.314999 0.000000 3.253826 1.086287 4.195217 2.554808 2.133906 2.906627 2.837467 4.010806 3.337729 2.907521 4.302192 3.964823 4.822375 3.531422 4.697128 5.110981 4.722909 5.552089 4.241495 0.000000 1.366147 2.167301 1.085582 3.165577 1.369480 2.655009 3.504081 2.764134 3.548941 4.080067 4.446926 3.411834 3.512898 3.165821 3.719158 3.359644 4.025750 4.730357 2.240465 3.218296 0.000000 1.375125 1.344010 3.252785 1.011053 2.174543 3.724736 4.156517 4.411308 4.318833 4.286525 5.394060 4.296887 4.839866 3.479502 4.101028 4.203576 3.881181 5.167392 2.162458 2.161007 2.183501 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.0195,-.9115,.5834;-1.3747,.5566,-.931;-.8662,.1205,2.1885;-2.6346,-1.0348,-1.4579;-.8255,.9248,.2064;.2908,2.0674,.3758;-.1333,3.0648,-.2044;.3911,2.2364,1.589;1.6735,1.4829,-.3038;1.6,1.4876,-1.4075;2.4877,2.1799,-.0427;2.0424,.1154,.1356;2.3017,-.0764,1.1899;1.3407,-.8973,-.4707;1.5733,-2.1739,.0416;1.2641,-2.2489,1.1027;.9812,-2.8891,-.5465;2.6402,-2.4538,-.0272;-2.5322,-1.7767,.9908;-1.2364,1.0608,-1.8832;-1.2097,.0235,1.1633;-2.111,-.5515,-.7406; 1.7791423 1.2380169 0.8969345 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 -444.917867503527 -444.917867504 1 0.7537 4.402274075899e+02 -2.110793641329e+03 6.868230220572e+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. 0.7537 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. 6585 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575243. 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= 7.70D+01 2.06D+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= 7.55D+00 3.55D-01. 66 vectors produced by pass 2 Test12= 1.77D-14 1.45D-09 XBig12= 1.86D-01 7.09D-02. 66 vectors produced by pass 3 Test12= 1.77D-14 1.45D-09 XBig12= 2.46D-03 7.77D-03. 66 vectors produced by pass 4 Test12= 1.77D-14 1.45D-09 XBig12= 2.55D-05 5.69D-04. 66 vectors produced by pass 5 Test12= 1.77D-14 1.45D-09 XBig12= 2.20D-07 4.88D-05. 66 vectors produced by pass 6 Test12= 1.77D-14 1.45D-09 XBig12= 2.05D-09 4.40D-06. 34 vectors produced by pass 7 Test12= 1.77D-14 1.45D-09 XBig12= 1.44D-11 4.51D-07. 3 vectors produced by pass 8 Test12= 1.77D-14 1.45D-09 XBig12= 9.90D-14 2.84D-08. 3 vectors produced by pass 9 Test12= 1.77D-14 1.45D-09 XBig12= 7.96D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 502 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.753 10.385 100.371 4.000 -2.873 85.696 88.229 13.331 103.399 6.849 -2.900 103.335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 0.00051 0.00079 0.00004 0.00001 -0.00584 0.05138 0.00192 -0.00054 -0.02883 0.00492 0.00625 0.28217 -0.00459 0.05441 -0.00194 0.00171 -0.00045 0.00165 -0.00003 -0.00006 0.00094 -0.00041 0.57342 0.89136 0.18420 0.04548 -1.88579 73.70058 8.57679 -2.41394 -32.40646 22.00022 27.92999 317.21261 -20.52679 -32.98354 -2.18200 7.62665 -2.00560 7.37977 -0.14651 -0.28056 1.05243 -0.13214 0.20461 0.31806 0.06573 0.01623 -0.67290 26.29820 3.06041 -0.86135 -11.56343 7.85022 9.96611 113.18935 -7.32447 -11.76935 -0.77859 2.72138 -0.71565 2.63328 -0.05228 -0.10011 0.37553 -0.04715 0.19127 0.29733 0.06144 0.01517 -0.62903 24.58387 2.86091 -0.80520 -10.80963 7.33848 9.31644 105.81074 -6.84700 -11.00212 -0.72784 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-67.7986 -56.2579 2.9936 6.2250 -3.2338 4.3777 -7.9592 3.5815 2.9936 6.2250 -3.2338 -34.3157 -64.1894 -13.1586 -5.5151 -24.2034 -11.2205 -16.5632 -11.5991 -9.7951 -1.9230 -959.0374 -828.3418 -230.5558 30.6076 45.0675 -0.6092 -13.2023 18.4064 -12.7279 -255.7208 -183.3453 -173.2230 5.1156 3.9724 4.3437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -444.9178675 0.753734 0. 0.75001 1.295E-9 1.134E-5 0.1831203 0.1937861 -444.7240814 -444.7231373 -444.7722713 0.8919646,-3.89267,3.0007054,4.7505891,4.8267062,-0.4028605 C01 [X(C6H12B1N2O1)] -1.2690229 -2.8215601 -0.4795417 -0.0769783 0.0543487 0.0342071 -0.0144719 -0.0546356 -0.0306188 0.0790613 0.1692818 0.1369757 0.2005403 0.1226995 0.0362941 0.1793233 0.4009292 0.2033024 0.1094784 0.2024889 0.12333 0.1464333 -0.0050666 -0.038209 -0.0083803 0.1138144 -0.0192176 -0.0145497 0.011537 0.0842775 0.3204825 0.0110289 0.0126674 0.006238 0.2627733 0.0611998 0.0276304 0.0739805 0.2435357 -0.2606778 -0.1008486 -0.0316758 -0.197023 -0.5731362 -0.0895132 -0.0611481 -0.1064919 -0.2920566 0.6444601 0.0100364 0.0194181 0.1779601 0.7884443 0.0293402 -0.0281344 0.1383208 0.4717364 -0.3056673 0.1753921 -0.095425 0.051713 -0.3242773 0.0595099 -0.1103724 0.1405722 -0.190524 -0.1595979 -0.0220022 0.0142018 -0.0361355 -0.1905949 -0.0036796 0.0378093 -0.1316106 -0.408544 -0.3966547 0.2492381 0.0169729 0.0965909 -0.2851778 0.0025267 0.0830977 -0.0464077 -0.0200228 0.0381571 0.0156319 -0.0035484 0.0282135 0.0315876 -0.0473882 0.0028728 0.01977 -0.193202 -0.0060551 -0.1580418 -0.0262342 -0.0735292 -0.0969287 -0.0076445 -0.0470385 0.0036155 0.0679472 -0.1601504 0.077984 0.1578529 -0.1513336 0.9201737 0.059081 0.2780281 0.2289189 0.2982214 0.1416485 0.001468 -0.004726 0.0496504 -0.0374514 0.0787526 -0.1306894 0.004907 -0.1543743 -0.4524048 -0.0254817 -0.1366693 0.3542505 -1.4317763 0.0190102 -0.1445329 -0.0819231 -0.4738838 0.507209 -0.2923783 0.0189461 -0.2945723 0.7798402 -0.1087375 0.1063585 -0.2866891 0.3911719 0.0079358 0.0157966 0.0906189 0.0293623 -0.0253526 -0.0275416 0.0327499 0.1136822 -0.160831 0.0414117 -0.069132 -0.0482355 0.0017164 -0.1168271 -0.0482945 -0.037108 -0.0798576 0.0045991 -0.2104358 0.1166519 0.010445 -0.0416575 0.0139292 0.0112923 0.0065732 0.0522446 0.0421163 0.1698624 -0.0324198 -0.0079832 -0.0389601 0.0612333 0.0202651 -0.0178804 0.0026834 0.0957697 0.1557176 -0.0166519 0.0123548 -0.0098831 0.1066613 0.0048609 -0.0079234 -0.0104362 0.1011083 -0.0397724 0.0147931 0.0448037 0.0926758 0.1040019 0.036946 -0.0617073 -0.1204839 0.079444 -0.3054638 -0.1430465 -0.0760765 -0.2017478 -0.4472306 -0.2034517 -0.1025748 -0.2981025 -0.2467948 81.7973361|4.9275086|104.8600713|4.3004853|-2.4981331|86.1630623 0.000013714 0.000020565 -0.000007593 0.000009400 0.000019116 -0.000014570 0.000002258 -0.000001894 -0.000002697 0.000009624 -0.000010964 -0.000008021 0.000016125 -0.000013097 0.000006606 -0.000000537 0.000015630 0.000008993 0.000003682 -0.000007491 -0.000017608 0.000010201 -0.000003772 0.000008842 -0.000020829 0.000007067 -0.000029350 -0.000002669 0.000007735 0.000034829 -0.000011616 -0.000003633 -0.000001120 0.000005332 -0.000001515 0.000002364 -0.000004754 0.000007333 -0.000002383 0.000004176 -0.000007091 -0.000003272 -0.000000379 -0.000003791 0.000000972 0.000000745 0.000003425 0.000002118 -0.000002392 0.000004344 0.000000226 0.000002788 0.000003509 -0.000003027 -0.000002420 -0.000001644 0.000002660 0.000000896 -0.000001624 -0.000001081 -0.000008937 -0.000018578 -0.000010068 -0.000024410 -0.000013628 0.000033180 126.88799999999999 AuxInfo=1/0/N:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.6735,-1.443,.6078;-1.4578,.0625,-.9896;-.9246,-.0229,2.155;-2.1695,-1.8609,-1.4269;-1.0741,.6426,.1272;-.3557,2.0753,.2344;-1.0433,2.8648,-.4101;-.3426,2.3352,1.4355;1.156,1.8953,-.3963;1.1137,1.815,-1.4988;1.7172,2.8183,-.1724;1.9054,.729,.1302;2.1823,.684,1.1964;1.5551,-.4804,-.4178;2.1454,-1.5971,.1747;1.8448,-1.7011,1.2358;1.8101,-2.4892,-.3727;3.2486,-1.5472,.1321;-1.9145,-2.3976,1.0639;-1.4516,.53,-1.9701;-1.1962,-.2766,1.135;-1.8336,-1.2028,-.7367; Gaussian 16 25-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-1.6735,-1.443,.6078;-1.4578,.0625,-.9896;-.9246,-.0229,2.155;-2.1695,-1.8609,-1.4269;-1.0741,.6426,.1272;-.3557,2.0753,.2344;-1.0433,2.8648,-.4101;-.3426,2.3352,1.4355;1.156,1.8953,-.3963;1.1137,1.815,-1.4988;1.7172,2.8183,-.1724;1.9054,.729,.1302;2.1823,.684,1.1964;1.5551,-.4804,-.4178;2.1454,-1.5971,.1747;1.8448,-1.7011,1.2358;1.8101,-2.4892,-.3727;3.2486,-1.5472,.1321;-1.9145,-2.3976,1.0639;-1.4516,.53,-1.9701;-1.1962,-.2766,1.135;-1.8336,-1.2028,-.7367; chk=NC_OMe.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 12 12 1 1 14 11 1 1 12 1 1 12 1 16 12 1 1 1 1 1 12 14 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 1 1 2 3 1 1 0 1 1 0 1 0 0 1 1 1 1 1 0 2 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "NC_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 540 A 478 A 478 714 540 38 37 538.8397605652 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 -0.0144163873 0.000000 2.205586 0.000000 2.229661 3.190587 0.000000 2.135548 2.097021 4.214030 0.000000 2.222566 1.315546 2.139490 3.143621 0.000000 3.775542 2.600743 2.900914 4.641519 1.606382 0.000000 4.470995 2.891365 3.864250 4.963283 2.286415 1.229340 0.000000 4.090409 3.505655 2.533252 5.398013 2.260975 1.229014 2.043889 0.000000 4.489871 3.246987 3.810259 5.121569 2.610935 1.647858 2.403542 2.407286 0.000000 4.777082 3.153184 4.569780 4.929141 2.967265 2.287039 2.634332 3.316851 1.106223 0.000000 5.501278 4.282771 4.524210 6.210865 3.551739 2.239245 2.771082 2.657343 1.103125 1.769231 0.000000 4.213574 3.606744 3.560119 5.073108 2.980761 2.633640 3.680788 3.055759 1.482937 2.111824 2.119488 0.000000 4.442732 4.291208 3.327391 5.682970 3.427694 3.050014 4.211976 3.026358 2.248826 3.112113 2.577805 1.102543 0.000000 3.521731 3.114347 3.602470 4.098386 2.910490 3.257044 4.235798 3.868338 2.409121 2.575347 3.311780 1.373135 2.086819 0.000000 3.846514 4.134313 3.978030 4.610097 3.922185 4.443597 5.515216 4.821095 3.674465 3.937932 4.449624 2.338799 2.499707 1.395128 0.000000 3.583316 4.355433 3.366165 4.819813 3.904108 4.484016 5.647739 4.595276 4.009022 4.513918 4.735374 2.670420 2.409126 2.075654 1.107766 0.000000 3.767186 4.191737 4.466617 4.164504 4.286775 5.088615 6.066952 5.583813 4.433087 4.503231 5.312058 3.258587 3.559466 2.025388 1.099077 1.791591 0.000000 4.946167 5.098923 4.881729 5.646639 4.845696 5.111142 6.178937 5.446899 4.063095 4.303717 4.636273 2.642899 2.692185 2.075617 1.105140 1.792310 1.792076 0.000000 1.085067 3.236894 2.794518 2.560704 3.290317 4.808843 5.533868 5.000843 5.476261 5.786451 6.474784 5.023823 5.128094 4.231941 4.232552 3.827213 3.993132 5.314999 0.000000 3.253826 1.086287 4.195217 2.554808 2.133906 2.906627 2.837467 4.010806 3.337729 2.907521 4.302192 3.964823 4.822375 3.531422 4.697128 5.110981 4.722909 5.552089 4.241495 0.000000 1.366147 2.167301 1.085582 3.165577 1.369480 2.655009 3.504081 2.764134 3.548941 4.080067 4.446926 3.411834 3.512898 3.165821 3.719158 3.359644 4.025750 4.730357 2.240465 3.218296 0.000000 1.375125 1.344010 3.252785 1.011053 2.174543 3.724736 4.156517 4.411308 4.318833 4.286525 5.394060 4.296887 4.839866 3.479502 4.101028 4.203576 3.881181 5.167392 2.162458 2.161007 2.183501 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:15,9,1,21,12,2,6,22,5,14/CRV:3.3,4.3,5.3,6.3,7.4/rA:22nC3C3HHNB4HHCHHC3HOCHHHHHC3N/rB:;;;s2;s5;s6;s6;s6;s9;s9;s9;s12;s12;s14;s15;s15;s15;s1;s2;s1s3s5;s1s2s4;/rC:-2.0195,-.9115,.5834;-1.3747,.5566,-.931;-.8662,.1205,2.1885;-2.6346,-1.0348,-1.4579;-.8255,.9248,.2064;.2908,2.0674,.3758;-.1333,3.0648,-.2044;.3911,2.2364,1.589;1.6735,1.4829,-.3038;1.6,1.4876,-1.4075;2.4877,2.1799,-.0427;2.0424,.1154,.1356;2.3017,-.0764,1.1899;1.3407,-.8973,-.4707;1.5733,-2.1739,.0416;1.2641,-2.2489,1.1027;.9812,-2.8891,-.5465;2.6402,-2.4538,-.0272;-2.5322,-1.7767,.9908;-1.2364,1.0608,-1.8832;-1.2097,.0235,1.1633;-2.111,-.5515,-.7406; 1.7791423 1.2380169 0.8969345 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= 536 536 536 536 536 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -445.173388875466 -445.287652009116 -0.114263133650 -445.406162074972 -0.118510065856 -445.406355291819 -0.000193216847 -445.406394272506 -0.000038980688 -445.406400454122 -0.000006181616 -445.406401010554 -0.000000556432 -445.406401125629 -0.000000115076 -445.406401148746 -0.000000023117 -445.406401152744 -0.000000003998 -445.406401153178 -0.000000000435 -445.406401153296 -0.000000000117 -445.406401153326 -0.000000000031 -445.406401153333 -0.000000000006 -445.406401153 14 0.7542 4.430043557128e+02 -2.114445363462e+03 6.872092624184e+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. 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C H H N B H H C H H C H O C H H H H H C N 13 13 1 1 14 11 1 1 13 1 1 13 1 17 13 1 1 1 1 1 13 14 0.00034 0.00031 0.00002 0.00001 -0.00433 0.04081 0.00236 -0.00060 -0.02225 0.00512 0.00675 0.15256 -0.00430 0.02527 -0.00103 0.00156 -0.00046 0.00153 -0.00003 -0.00008 0.00087 -0.00019 0.38645 0.34549 0.10057 0.04276 -1.39851 58.53450 10.52903 -2.67677 -25.01411 22.89106 30.15766 171.50982 -19.21140 -15.31717 -1.16193 6.97983 -2.04029 6.84861 -0.14681 -0.35936 0.97475 -0.06076 0.13789 0.12328 0.03589 0.01526 -0.49902 20.88657 3.75702 -0.95514 -8.92566 8.16810 10.76100 61.19897 -6.85511 -5.46555 -0.41461 2.49058 -0.72803 2.44375 -0.05239 -0.12823 0.34782 -0.02168 0.12891 0.11524 0.03355 0.01426 -0.46649 19.52501 3.51211 -0.89287 -8.34381 7.63564 10.05951 57.20952 -6.40823 -5.10926 -0.38758 2.32822 -0.68057 2.28445 -0.04897 -0.11987 0.32514 -0.02027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003081 0.007461 0.002879 0.001739 0.004398 0.030437 -0.000024 -0.002305 0.026558 -0.006066 -0.008879 0.679395 -0.001671 0.427808 -0.007191 -0.004652 -0.003313 -0.006390 0.001647 0.001958 0.004618 0.002571 -0.000862 -0.002252 -0.002993 -0.000889 -0.002689 -0.012971 0.003380 -0.000793 0.003247 0.001243 0.017977 -0.472302 -0.056795 -0.310513 0.014222 0.007281 0.008620 0.014226 -0.000578 -0.001640 -0.001757 -0.001828 -0.002219 -0.005210 0.000114 -0.000850 -0.001710 -0.017466 -0.003356 0.003098 -0.029805 0.004822 -0.009098 -0.207093 0.058465 -0.117295 -0.007031 -0.002629 -0.005308 -0.007836 -0.001069 -0.000317 -0.002861 -0.000744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000069 -0.004790 -0.000217 0.000627 -0.000914 -0.026783 -0.005229 -0.004738 -0.040244 -0.004765 0.004856 -0.219212 -0.017243 -0.050766 0.006439 0.004115 0.003992 -0.003297 0.001104 -0.001154 -0.001624 0.001998 -0.001362 0.001792 -0.003654 0.000915 0.000986 -0.020880 0.000117 -0.004839 -0.010519 0.006138 0.000020 -0.594112 0.010493 -0.408041 -0.000857 -0.001808 0.000019 0.000886 -0.000709 0.002528 -0.003741 0.001314 0.000703 0.000105 -0.000172 0.000164 -0.001505 0.009729 -0.002624 0.004854 0.002181 -0.011629 0.000268 0.100319 -0.016908 0.007884 -0.005749 -0.006790 0.001767 -0.000553 -0.000249 -0.000759 0.001786 -0.000176 0.216 -0.3398 0.9154 0.1023 0.9402 0.3249 0.971 -0.0234 -0.2378 -0.0028 -6.0E-4 0.0034 -0.376 -0.082 0.458 -0.134 -0.029 0.163 -0.125 -0.027 0.153 1 C 13 -0.2567 -0.3759 0.8904 0.2899 0.8489 0.4419 0.922 -0.3715 0.1089 -0.0058 -0.0038 0.0096 -0.774 -0.514 1.289 -0.276 -0.184 0.46 -0.258 -0.172 0.43 2 C 13 0.212 0.9329 0.2912 0.5272 -0.3601 0.7697 0.8229 -0.0097 -0.5681 -0.0031 -0.0023 0.0054 -1.652 -1.231 2.883 -0.59 -0.439 1.029 -0.551 -0.411 0.962 3 H 1 -0.3416 0.2515 0.9056 -0.1136 0.9454 -0.3054 0.933 0.2072 0.2944 -0.0011 -0.001 0.0022 -0.613 -0.543 1.156 -0.219 -0.194 0.413 -0.205 -0.181 0.386 4 H 1 0.021 0.814 0.5804 -0.2417 -0.5592 0.793 0.9701 -0.1569 0.1851 -0.0038 -9.0E-4 0.0047 -0.146 -0.037 0.183 -0.052 -0.013 0.065 -0.049 -0.012 0.061 5 N 14 0.4984 0.814 0.2982 0.1383 -0.4143 0.8996 0.8559 -0.4071 -0.319 -0.0258 -0.0252 0.051 -4.418 -4.307 8.725 -1.576 -1.537 3.113 -1.474 -1.437 2.91 6 B 11 0.5036 0.5168 0.6923 -0.6619 -0.2843 0.6936 -0.5553 0.8075 -0.1989 -0.0052 -0.0024 0.0076 -2.79 -1.277 4.067 -0.996 -0.456 1.451 -0.931 -0.426 1.357 7 H 1 0.8052 0.5821 0.1127 0.3503 -0.6203 0.7018 -0.4784 0.5256 0.7034 -0.0064 -0.0036 0.01 -3.419 -1.925 5.344 -1.22 -0.687 1.907 -1.14 -0.642 1.783 8 H 1 0.4021 0.3871 0.8297 0.4487 0.7066 -0.5471 0.7981 -0.5923 -0.1105 -0.0339 -0.024 0.0579 -4.547 -3.22 7.767 -1.623 -1.149 2.771 -1.517 -1.074 2.591 9 C 13 -0.6256 0.439 0.6449 0.714 0.6554 0.2464 0.3144 -0.6146 0.7235 -0.009 -0.0083 0.0174 -4.828 -4.439 9.267 -1.723 -1.584 3.307 -1.61 -1.481 3.091 10 H 1 0.9841 -0.1729 0.0419 -0.043 -0.0022 0.9991 0.1726 0.9849 0.0096 -0.0097 -0.0091 0.0188 -5.192 -4.855 10.047 -1.853 -1.732 3.585 -1.732 -1.619 3.351 11 H 1 0.3736 0.8089 0.454 0.2848 -0.5658 0.7738 0.8828 -0.1598 -0.4418 -0.5172 -0.4991 1.0164 -69.408 -66.98 136.389 -24.767 -23.9 48.667 -23.152 -22.342 45.494 12 C 13 0.2502 0.9617 0.112 0.9475 -0.2194 -0.2325 0.199 -0.1643 0.9661 -0.0633 -3.0E-4 0.0635 -33.747 -0.135 33.882 -12.042 -0.048 12.09 -11.257 -0.045 11.302 13 H 1 0.4358 0.4725 0.766 -0.1834 0.8799 -0.4384 0.8812 -0.0505 -0.4701 -0.3445 -0.3039 0.6484 24.931 21.987 -46.918 8.896 7.845 -16.742 8.316 7.334 -15.65 14 O 17 0.7702 -0.3406 -0.5392 0.5849 0.0402 0.8101 0.2542 0.9393 -0.2302 -0.0094 -0.0079 0.0174 -1.267 -1.065 2.331 -0.452 -0.38 0.832 -0.422 -0.355 0.778 15 C 13 -0.5282 0.504 0.6834 0.808 0.0509 0.587 0.261 0.8622 -0.4341 -0.0062 -0.0057 0.0119 -3.329 -3.045 6.373 -1.188 -1.086 2.274 -1.11 -1.016 2.126 16 H 1 0.34 -0.208 0.9171 0.8961 -0.2241 -0.3831 0.2852 0.9521 0.1101 -0.0057 -0.0043 0.01 -3.042 -2.304 5.346 -1.085 -0.822 1.908 -1.015 -0.769 1.783 17 H 1 -0.4898 -0.0503 0.8704 0.8579 0.1499 0.4914 -0.1552 0.9874 -0.0303 -0.0083 -0.0065 0.0148 -4.43 -3.446 7.876 -1.581 -1.23 2.81 -1.478 -1.149 2.627 18 H 1 0.2678 -0.0849 0.9597 -0.3357 0.9255 0.1756 0.9031 0.3692 -0.2194 -0.0012 -0.001 0.0023 -0.664 -0.547 1.212 -0.237 -0.195 0.432 -0.222 -0.183 0.404 19 H 1 0.0321 0.9272 0.3732 -0.5788 -0.2872 0.7633 0.8149 -0.2405 0.5274 -0.002 -0.0019 0.0039 -1.059 -1.04 2.099 -0.378 -0.371 0.749 -0.353 -0.347 0.7 20 H 1 0.2886 -0.3639 0.8856 0.3654 0.8968 0.2495 0.885 -0.2516 -0.3918 -0.0048 -0.0019 0.0067 -0.646 -0.258 0.904 -0.231 -0.092 0.323 -0.216 -0.086 0.302 21 C 13 PT3616.600S 2025-06-25T15:18:05.000 -19.26049 -14.53469 -14.48799 -10.38369 -10.35041 -10.33645 -10.32394 -10.29702 -10.22432 -6.77452 -1.17101 -1.14918 -1.02811 -0.88771 -0.83482 -0.76753 -0.75434 -0.73281 -0.69604 -0.66170 -0.59934 -0.57954 -0.57101 -0.56159 -0.55058 -0.54097 -0.53571 -0.52622 -0.45524 -0.44915 -0.43566 -0.40899 -0.40028 -0.39496 -0.35568 -0.33929 -0.33526 -0.20780 0.05236 0.07785 0.08480 0.12164 0.13005 0.14127 0.14990 0.16166 0.16362 0.18270 0.18446 0.19319 0.19729 0.20773 0.21791 0.22449 0.23423 0.23833 0.24557 0.24921 0.27277 0.28265 0.29315 0.29874 0.31025 0.31598 0.32261 0.33643 0.34852 0.35534 0.36480 0.37682 0.37932 0.39573 0.40293 0.41569 0.41822 0.43094 0.43631 0.44467 0.44790 0.45084 0.46156 0.47392 0.47654 0.48115 0.48806 0.50030 0.51100 0.52307 0.53110 0.53486 0.53840 0.54316 0.55067 0.56520 0.57152 0.57805 0.58508 0.59560 0.60881 0.61981 0.62799 0.63236 0.64965 0.66632 0.67766 0.69296 0.71179 0.71852 0.72763 0.73686 0.74956 0.75980 0.76828 0.78821 0.79187 0.81946 0.83462 0.84437 0.85857 0.87361 0.88419 0.89254 0.90914 0.92605 0.93402 0.95215 0.95247 0.97496 0.98132 0.98781 0.99360 0.99903 1.00986 1.02502 1.03365 1.04055 1.06393 1.07361 1.08339 1.10086 1.11596 1.12506 1.13438 1.15077 1.15398 1.16527 1.16996 1.18105 1.19405 1.20203 1.21777 1.22377 1.23458 1.25941 1.26477 1.28486 1.28855 1.29625 1.31496 1.32295 1.33532 1.34269 1.35149 1.37799 1.37926 1.39496 1.41375 1.41946 1.44348 1.45698 1.46679 1.47345 1.48930 1.49764 1.51085 1.51760 1.52864 1.53276 1.54019 1.54412 1.56555 1.58085 1.58749 1.59601 1.60250 1.61593 1.64390 1.65666 1.66391 1.68133 1.69138 1.69888 1.72175 1.72544 1.75196 1.76902 1.78149 1.79385 1.80904 1.83715 1.84327 1.86074 1.88082 1.90116 1.92176 1.95750 1.96480 1.97873 2.00864 2.03030 2.04368 2.05956 2.09530 2.09730 2.11169 2.13536 2.15650 2.17823 2.21051 2.23070 2.23856 2.26516 2.28724 2.29318 2.30484 2.32363 2.33886 2.35344 2.37079 2.39060 2.40561 2.41656 2.45281 2.46882 2.49250 2.52443 2.52909 2.56033 2.57561 2.61430 2.64192 2.65509 2.65886 2.68747 2.70757 2.71406 2.72701 2.75042 2.76844 2.79430 2.82546 2.83932 2.85735 2.86583 2.87073 2.87747 2.88510 2.88865 2.90835 2.91569 2.93542 2.94986 2.97913 2.98933 2.99461 3.00563 3.02226 3.02927 3.03511 3.05338 3.05647 3.06771 3.08093 3.10441 3.11012 3.12494 3.13109 3.15135 3.15804 3.17679 3.17806 3.19211 3.20914 3.22612 3.23627 3.25242 3.27127 3.28196 3.28855 3.29569 3.30838 3.31793 3.33385 3.33953 3.35695 3.36928 3.38061 3.38274 3.41113 3.41347 3.41767 3.42452 3.44472 3.45768 3.46946 3.49556 3.51016 3.53334 3.54166 3.55313 3.56362 3.57554 3.59896 3.60879 3.61099 3.61781 3.62859 3.65115 3.66179 3.67256 3.69658 3.71093 3.72944 3.73483 3.74337 3.75298 3.77913 3.78271 3.79588 3.80217 3.82960 3.84252 3.84950 3.86153 3.87418 3.88167 3.88422 3.89529 3.90044 3.92891 3.94163 3.94345 3.97052 3.98876 4.00613 4.01301 4.02134 4.03570 4.05351 4.05973 4.08344 4.09934 4.10506 4.12588 4.13367 4.13741 4.15599 4.17181 4.18258 4.18870 4.20658 4.21793 4.23154 4.25540 4.29011 4.29446 4.30597 4.32105 4.32988 4.33415 4.33986 4.35481 4.36216 4.41649 4.42872 4.43982 4.44601 4.45084 4.49205 4.50028 4.50472 4.55590 4.56175 4.58363 4.60942 4.62150 4.63730 4.64739 4.65641 4.68530 4.70702 4.72610 4.73838 4.77196 4.79254 4.79531 4.81429 4.84020 4.85691 4.87125 4.89190 4.89918 4.90488 4.91489 4.94628 4.95662 4.96261 4.97276 5.00412 5.04379 5.05450 5.07514 5.08597 5.10948 5.12733 5.13097 5.13719 5.14507 5.19106 5.20556 5.21628 5.23500 5.25316 5.26260 5.31585 5.33899 5.34974 5.35597 5.36324 5.39171 5.40858 5.43058 5.45030 5.48850 5.49610 5.50205 5.51908 5.52530 5.56716 5.57438 5.60012 5.64004 5.65234 5.67843 5.70945 5.72880 5.78397 5.81038 5.82948 5.83025 5.89393 5.98822 6.02180 6.04770 6.13991 6.18045 6.20707 6.27520 6.35911 6.48815 6.59299 6.86661 6.89471 6.91080 6.94915 7.09860 7.39764 7.51221 15.89816 23.03520 23.13148 23.46190 23.64709 23.68114 23.74151 32.94325 32.99376 44.34327 -19.25726 -14.53471 -14.48809 -10.38363 -10.35039 -10.33642 -10.32401 -10.28617 -10.22449 -6.77351 -1.17093 -1.13990 -1.02815 -0.88759 -0.82330 -0.76685 -0.75171 -0.73214 -0.69570 -0.64674 -0.59822 -0.57798 -0.56390 -0.56138 -0.54879 -0.53495 -0.53148 -0.52124 -0.45307 -0.44017 -0.43099 -0.40359 -0.39402 -0.37759 -0.35317 -0.33409 -0.32789 0.05245 0.06408 0.07791 0.08941 0.12116 0.13061 0.14135 0.15056 0.16205 0.16425 0.18336 0.18527 0.19350 0.19916 0.21245 0.21840 0.22694 0.23474 0.23845 0.24551 0.24920 0.27346 0.28256 0.29414 0.30119 0.31202 0.31687 0.32497 0.33762 0.35006 0.35682 0.37549 0.37835 0.37965 0.39791 0.40594 0.41702 0.42103 0.43169 0.43686 0.44589 0.44871 0.45458 0.46157 0.47605 0.47861 0.48245 0.48913 0.50123 0.51172 0.52397 0.53145 0.53626 0.53969 0.54601 0.55292 0.56692 0.57377 0.58218 0.58685 0.59608 0.60940 0.62149 0.63012 0.63335 0.65118 0.66828 0.67955 0.69324 0.71226 0.72092 0.72887 0.73744 0.75064 0.76035 0.77022 0.78888 0.79197 0.82277 0.83579 0.84584 0.85950 0.87611 0.88456 0.89381 0.90990 0.92735 0.93580 0.95304 0.95415 0.97712 0.98280 0.98871 0.99653 1.00336 1.01129 1.02611 1.03499 1.04221 1.06728 1.07622 1.08437 1.10169 1.11793 1.12576 1.13636 1.15269 1.15665 1.16555 1.17374 1.18250 1.19593 1.20294 1.22131 1.22453 1.23705 1.26076 1.26637 1.28694 1.29230 1.29734 1.31785 1.32474 1.33668 1.34561 1.35301 1.37915 1.38030 1.39721 1.41615 1.42306 1.44578 1.45827 1.46865 1.47499 1.49119 1.49896 1.51550 1.51960 1.53007 1.53490 1.54320 1.54785 1.56849 1.58477 1.59067 1.59659 1.60518 1.62033 1.65182 1.65906 1.66684 1.68360 1.69272 1.70042 1.72342 1.72895 1.75609 1.77120 1.78282 1.79501 1.81059 1.83786 1.84504 1.86299 1.88387 1.90521 1.92646 1.96007 1.96603 1.98197 2.01286 2.03450 2.05031 2.06133 2.10056 2.10130 2.11486 2.13837 2.16248 2.18090 2.21371 2.23329 2.24163 2.26701 2.28930 2.29846 2.30559 2.32498 2.33947 2.35436 2.37588 2.39266 2.40953 2.42191 2.45363 2.47208 2.49896 2.52619 2.53112 2.56280 2.57771 2.61550 2.64520 2.65716 2.66137 2.68949 2.70928 2.71667 2.72822 2.75092 2.77106 2.79916 2.82700 2.84241 2.85956 2.86861 2.87498 2.87891 2.88629 2.89207 2.91042 2.91700 2.93934 2.95542 2.98149 2.99130 2.99812 3.00853 3.02414 3.03343 3.03692 3.05696 3.06200 3.07296 3.08451 3.10682 3.11320 3.12796 3.13532 3.15764 3.16809 3.18142 3.18492 3.19423 3.21254 3.22904 3.24102 3.25579 3.27592 3.28414 3.29289 3.30475 3.31226 3.32144 3.34079 3.34383 3.36104 3.37171 3.38495 3.38665 3.41299 3.41743 3.42305 3.43068 3.45154 3.46006 3.47533 3.50017 3.51433 3.53538 3.54292 3.55704 3.56783 3.57678 3.60438 3.61038 3.61295 3.62060 3.63102 3.66095 3.66680 3.67882 3.69748 3.71904 3.73134 3.73739 3.74557 3.75511 3.78067 3.78505 3.79903 3.80401 3.83126 3.84470 3.85074 3.86248 3.87499 3.88312 3.88693 3.89684 3.90307 3.93007 3.94296 3.94662 3.97179 3.99336 4.00833 4.01451 4.02402 4.03661 4.05540 4.06236 4.08525 4.10077 4.10728 4.12807 4.13662 4.13964 4.15694 4.17506 4.18346 4.18944 4.20793 4.22010 4.23455 4.25720 4.29123 4.29574 4.30671 4.32343 4.33236 4.33559 4.34185 4.35630 4.36465 4.41798 4.42997 4.44174 4.44774 4.45177 4.49435 4.50356 4.50629 4.55699 4.56200 4.58644 4.61213 4.62345 4.63886 4.64955 4.65782 4.68628 4.70846 4.72671 4.74027 4.77343 4.79284 4.79742 4.81906 4.84346 4.86044 4.87394 4.89460 4.90157 4.90734 4.91768 4.94675 4.95831 4.96522 4.97523 5.00786 5.04822 5.05715 5.07613 5.08682 5.11055 5.12873 5.13216 5.14018 5.14623 5.19171 5.20757 5.21835 5.23558 5.25534 5.26431 5.31675 5.33914 5.35155 5.35690 5.36401 5.39235 5.40958 5.43627 5.45160 5.48916 5.49709 5.50372 5.52057 5.52739 5.56891 5.57734 5.60146 5.64038 5.65285 5.67900 5.70956 5.73242 5.78768 5.81288 5.82967 5.83189 5.89521 5.98878 6.02366 6.05526 6.14776 6.18766 6.20746 6.27531 6.35913 6.49347 6.59791 6.87702 6.89474 6.92150 6.94939 7.10911 7.40077 7.51662 15.89987 23.05008 23.13484 23.46216 23.64717 23.68113 23.74158 32.94318 32.99371 44.34632 2-A. -5.2118 -5.5466 -1.5298 7.7632 -56.6010 -68.1720 -56.6172 3.4286 6.1525 -3.1436 3.8624 -7.7086 3.8462 3.4286 6.1525 -3.1436 -36.3889 -63.0816 -13.4407 -5.9185 -24.0232 -11.1512 -16.9548 -11.6950 -9.8594 -1.7430 -981.6483 -844.2163 -236.2166 32.9212 45.3639 3.6745 -11.7246 18.9343 -14.0196 -259.3356 -186.6457 -176.8134 5.7960 3.3644 5.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON01 GRUFOR 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-445.4064012 S2=0.754213 S2-1=0. 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