Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 52 53 271 (5D, 7F) def2SVP 81 81 C1[X(C8H15BN3O2)] C1[X(C8H15BN3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 180.9155 0 2 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:.0024,.5984,.1968;-.5939,-1.5424,.1968;-1.0806,-.2694,.1966;.702,-1.5697,.197;1.0697,-.2668,.197;-.0006,2.1045,.1968;-1.2273,-2.4274,.1966;-2.4628,.1389,.1971;-2.6823,.7442,1.0885;-2.683,.7444,-.6939;-3.1014,-.7533,.1973;2.4591,.1079,.197;2.6971,.7046,-.696;2.6967,.7058,1.0893;3.0511,-.8137,.1977;-.471,2.4439,-3.0615;-.0961,3.7553,-3.0804;.9466,4.0467,-3.2237;-1.022,4.885,-3.0039;-2.3178,4.5081,-2.8583;-.6579,5.8015,-2.2222;-3.2507,5.5683,-2.7799;-3.2929,6.124,-3.7282;-4.2252,5.1068,-2.5743;-2.9913,6.2671,-1.9714;.6478,2.6957,-.5922;-.6512,2.6932,.9857;-1.4402,2.1594,-3.4145;.2041,1.6997,-2.6936; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_COOMe_add1.log chk=1tay_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 14 14 14 11 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/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 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 4 5 6 6 8 8 8 12 12 12 16 16 16 17 17 19 19 20 22 22 22 26 3 5 6 3 4 7 8 5 12 26 27 9 10 11 13 14 15 17 28 29 18 19 20 21 22 23 24 25 29 1.3879 1.374 1.506 1.3629 1.2962 1.0883 1.4412 1.3538 1.439 1.18 1.18 1.0996 1.0996 1.0972 1.1001 1.1001 1.0953 1.3641 1.07 1.07 1.092 1.4627 1.3573 1.2584 1.4144 1.1 1.0977 1.0997 2.3675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 26 3 3 3 9 9 10 5 5 5 13 13 14 17 17 28 16 16 18 17 17 20 19 20 20 20 23 23 24 6 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 20 22 22 22 22 22 22 26 29 5 6 6 4 7 7 2 8 8 5 4 12 12 26 27 27 9 10 11 10 11 11 13 14 15 14 15 15 28 29 29 18 19 19 20 21 21 22 23 24 25 24 25 25 29 26 102.2615 128.5953 129.1432 112.1298 123.4841 124.3861 107.7832 124.8326 127.3842 104.5522 113.2733 125.8755 120.8512 120.0 120.0 120.0 110.3501 110.3526 109.1376 108.2865 109.3477 109.3456 110.4956 110.4918 107.6244 108.4762 109.875 109.8758 120.0 120.0 120.0 121.3808 124.5978 113.9059 113.2952 114.3221 114.3221 115.308 110.8682 106.3125 111.1914 109.8637 108.7782 109.8049 106.2435 97.5157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 5 6 6 3 3 6 6 3 3 5 5 4 4 7 7 3 7 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 27 28 28 29 29 17 28 16 16 18 18 17 21 19 19 19 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 16 16 16 16 16 16 17 17 17 17 19 19 20 20 20 26 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 3 4 4 8 8 8 8 8 8 5 5 12 12 12 12 12 12 26 26 17 17 17 17 29 29 19 19 19 19 20 20 22 22 22 29 2 8 2 8 4 12 4 12 26 27 26 27 1 8 1 8 5 5 9 10 11 9 10 11 1 12 13 14 15 13 14 15 29 29 18 19 18 19 26 26 20 21 20 21 22 22 23 24 25 16 0.0052 179.9622 -179.9994 -0.0423 -0.0026 179.9853 -179.998 -0.0101 -129.4502 50.5498 50.5441 -129.4559 -0.0064 -179.9621 -179.9972 0.0472 0.0046 179.9952 -59.7926 59.8462 -179.9738 120.156 -120.2053 -0.0252 -0.0011 -179.9897 -60.0597 59.9984 179.9688 119.9274 -120.0145 -0.0442 47.6454 -132.3546 -148.7621 27.0886 31.238 -152.9114 53.6393 -126.3606 2.3699 135.7397 178.4955 -48.1346 -179.9875 46.6426 65.6438 -174.9855 -55.507 101.8257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 285 A 271 A 455 285 845.4490895626 29 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 95 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00134 0.00228 0.00301 0.00418 0.00555 0.01006 0.01211 0.01468 0.01540 0.02006 0.02198 0.02346 0.02571 0.02889 0.03187 0.03629 0.04918 0.05221 0.06347 0.07267 0.07433 0.07783 0.07925 0.08483 0.10127 0.10557 0.10867 0.14535 0.15476 0.15762 0.15795 0.15918 0.15964 0.15999 0.16056 0.16126 0.16138 0.16317 0.16557 0.16752 0.17717 0.19553 0.22969 0.23703 0.24346 0.25006 0.26193 0.26406 0.27145 0.28338 0.28608 0.31636 0.32333 0.33645 0.33686 0.33751 0.33817 0.33956 0.33984 0.34051 0.34215 0.34918 0.35080 0.35375 0.36810 0.38068 0.39696 0.40522 0.40914 0.43221 0.44793 0.46508 0.50127 0.53410 0.54276 0.60838 0.62702 0.85700 0.92777 1.99749 -4.93362502e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.61924 2.59654 2.84504 2.56649 2.45124 2.05552 2.72375 2.56376 2.71874 2.28571 2.28767 2.07513 2.07840 2.07326 2.08082 2.07678 2.07050 2.52019 2.06416 2.06372 2.06310 2.80534 2.52580 2.28348 2.68429 2.07714 2.07085 2.07813 7.29138 1.78601 2.24749 2.24950 1.95963 2.15334 2.17020 1.88284 2.17666 2.21114 1.82194 1.97420 2.19798 2.10830 2.08244 2.08267 2.11805 1.92100 1.91418 1.90362 1.90989 1.90909 1.90595 1.92746 1.92382 1.87980 1.90057 1.91511 1.91710 2.11486 2.10953 2.05877 2.12745 2.16716 1.98843 1.97389 2.15869 2.15058 2.04033 1.93290 1.85115 1.92657 1.92357 1.90581 1.92352 1.73978 1.31827 -0.01389 -2.99533 3.10814 0.12670 0.00694 3.06953 -3.11506 -0.05247 -3.13635 -0.00279 -0.01931 3.11426 0.01743 2.99481 -3.11846 -0.14107 -0.01247 3.12334 -0.95325 1.14887 -3.04777 2.37875 -1.80231 0.28423 0.00304 -3.06410 -1.16521 0.93564 3.02696 1.89179 -2.29055 -0.19923 1.70273 -1.43066 -3.13966 -0.01682 0.01021 3.13306 1.16802 -1.96555 0.10823 -3.02561 -3.05078 0.09857 -3.12568 0.00819 0.92145 3.00840 -1.19132 -1.10867 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00032 -0.00003 -0.00008 0.00010 0.00002 -0.00000 -0.00002 0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00016 -0.00005 -0.00011 0.00006 -0.00001 -0.00002 -0.00004 -0.00002 0.00004 0.00006 -0.00003 -0.00000 0.00004 -0.00004 -0.00002 -0.00003 -0.00011 0.00014 -0.00007 0.00008 -0.00001 0.00003 0.00004 -0.00006 -0.00008 0.00001 0.00003 -0.00004 0.00001 -0.00000 0.00000 -0.00001 0.00010 -0.00010 -0.00017 -0.00017 -0.00024 0.00012 -0.00019 0.00019 -0.00012 -0.00005 0.00004 -0.00013 -0.00005 0.00005 0.00013 0.00007 0.00015 0.00002 -0.00000 -0.00049 -0.00051 -0.00048 -0.00058 -0.00060 -0.00057 -0.00009 0.00020 -0.00057 -0.00050 -0.00055 -0.00089 -0.00082 -0.00087 0.00023 0.00015 0.00021 -0.00013 0.00033 -0.00002 -0.00034 -0.00023 0.00035 0.00031 0.00003 -0.00001 0.00006 0.00011 -0.00041 -0.00038 -0.00039 0.00043 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00054 -0.00000 0.00006 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00003 -0.00000 0.00000 0.00002 -0.00005 0.00009 -0.00004 0.00007 -0.00008 0.00001 -0.00009 0.00002 0.00007 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 0.00000 0.00016 0.00021 0.00005 -0.00015 0.00006 -0.00015 -0.00003 0.00003 -0.00003 0.00002 0.00009 0.00012 0.00009 0.00012 -0.00006 0.00013 -0.00009 0.00010 0.00004 0.00007 0.00020 0.00019 0.00022 -0.00003 -0.00005 -0.00001 -0.00001 -0.00006 -0.00022 -0.00025 -0.00023 -0.00016 -0.00019 -0.00018 -0.00037 -0.00040 -0.00013 0.00017 -0.00025 0.00006 -0.00011 -0.00022 -0.00006 -0.00014 0.00023 0.00015 0.00006 0.00014 0.00028 0.00026 0.00026 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00086 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00002 0.00018 -0.00005 -0.00013 0.00002 0.00003 -0.00000 -0.00005 -0.00003 0.00004 0.00005 -0.00008 0.00003 0.00004 -0.00004 -0.00000 -0.00007 -0.00003 0.00010 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00000 -0.00007 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00015 0.00030 -0.00005 -0.00032 -0.00011 -0.00038 0.00009 -0.00016 0.00015 -0.00010 0.00004 0.00016 -0.00004 0.00007 -0.00001 0.00026 -0.00002 0.00026 0.00006 0.00007 -0.00029 -0.00032 -0.00027 -0.00061 -0.00064 -0.00059 -0.00009 0.00015 -0.00079 -0.00075 -0.00078 -0.00105 -0.00102 -0.00105 -0.00013 -0.00025 0.00008 0.00004 0.00007 0.00004 -0.00045 -0.00046 0.00030 0.00017 0.00026 0.00013 0.00012 0.00025 -0.00013 -0.00013 -0.00013 0.00046 2.61927 2.59653 2.84503 2.56647 2.45122 2.05552 2.72376 2.56375 2.71873 2.28574 2.28769 2.07514 2.07840 2.07325 2.08082 2.07676 2.07051 2.52020 2.06417 2.06374 2.06310 2.80533 2.52583 2.28349 2.68428 2.07714 2.07085 2.07813 7.29052 1.78598 2.24747 2.24954 1.95963 2.15336 2.17018 1.88286 2.17665 2.21118 1.82194 1.97422 2.19793 2.10831 2.08262 2.08262 2.11792 1.92102 1.91421 1.90362 1.90983 1.90906 1.90598 1.92751 1.92374 1.87982 1.90062 1.91507 1.91709 2.11479 2.10950 2.05887 2.12745 2.16717 1.98843 1.97383 2.15874 2.15058 2.04026 1.93289 1.85115 1.92655 1.92358 1.90582 1.92352 1.73993 1.31857 -0.01393 -2.99565 3.10803 0.12632 0.00702 3.06937 -3.11491 -0.05256 -3.13631 -0.00263 -0.01935 3.11433 0.01742 2.99508 -3.11848 -0.14082 -0.01241 3.12341 -0.95354 1.14855 -3.04804 2.37814 -1.80296 0.28365 0.00295 -3.06395 -1.16600 0.93489 3.02617 1.89073 -2.29157 -0.20028 1.70260 -1.43091 -3.13958 -0.01678 0.01029 3.13309 1.16757 -1.96601 0.10853 -3.02544 -3.05051 0.09870 -3.12557 0.00844 0.92131 3.00828 -1.19145 -1.10821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001728 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.410608e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 4 5 6 6 8 8 8 12 12 12 16 16 16 17 17 19 19 20 22 22 22 26 3 5 6 3 4 7 8 5 12 26 27 9 10 11 13 14 15 17 28 29 18 19 20 21 22 23 24 25 29 1.386 1.374 1.5055 1.3581 1.2971 1.0877 1.4413 1.3567 1.4387 1.2095 1.2106 1.0981 1.0998 1.0971 1.1011 1.099 1.0957 1.3336 1.0923 1.0921 1.0917 1.4845 1.3366 1.2084 1.4205 1.0992 1.0958 1.0997 3.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 26 3 3 3 9 9 10 5 5 5 13 13 14 17 17 28 16 16 18 17 17 20 19 20 20 20 23 23 24 6 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 20 22 22 22 22 22 22 26 29 5 6 6 4 7 7 2 8 8 5 4 12 12 26 27 27 9 10 11 10 11 11 13 14 15 14 15 15 28 29 29 18 19 19 20 21 21 22 23 24 25 24 25 25 29 26 102.3309 128.7717 128.8867 112.2785 123.3775 124.3431 107.8788 124.7133 126.6891 104.3897 113.1134 125.935 120.7966 119.3151 119.328 121.3552 110.0654 109.6744 109.0695 109.4284 109.3828 109.2028 110.4353 110.2268 107.7045 108.8948 109.7276 109.8415 121.1726 120.8671 117.9587 121.8941 124.1693 113.9288 113.0958 123.6836 123.2191 116.9024 110.7468 106.0632 110.3841 110.2126 109.1951 110.2095 99.6823 75.5312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 6 6 3 3 6 6 3 3 5 5 4 4 7 7 3 7 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 27 28 28 29 29 17 28 16 16 18 18 17 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 16 16 16 16 16 16 17 17 17 17 19 19 20 20 20 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 3 4 4 8 8 8 8 8 8 5 5 12 12 12 12 12 12 26 26 17 17 17 17 29 29 19 19 19 19 20 20 22 22 22 2 8 2 8 4 12 4 12 26 27 26 27 1 8 1 8 5 5 9 10 11 9 10 11 1 12 13 14 15 13 14 15 29 29 18 19 18 19 26 26 20 21 20 21 22 22 23 24 25 -0.7958 -171.6198 178.0834 7.2594 0.3974 175.8713 -178.48 -3.0061 -179.6995 -0.1596 -1.1063 178.4337 0.9984 171.5901 -178.6744 -8.0828 -0.7147 178.9544 -54.6174 65.8254 -174.6244 136.2923 -103.2649 16.2853 0.1741 -175.56 -66.7617 53.6081 173.4318 108.3914 -131.2388 -11.4151 97.5593 -81.971 -179.8894 -0.9636 0.5851 179.5109 66.9225 -112.6179 6.2012 -173.3544 -174.7966 5.6478 -179.0885 0.4695 52.795 172.3688 -68.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0165172946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 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0.67890 0.68932 0.69690 0.70153 0.71089 0.72216 0.72424 0.72808 0.72998 0.73554 0.73723 0.74528 0.74617 0.75184 0.75315 0.75903 0.77156 0.77230 0.77850 0.78122 0.79126 0.81839 0.83205 0.84300 0.85466 0.87828 0.88365 0.89614 0.90824 0.92438 0.94920 0.96202 0.97133 0.98646 1.00980 1.01389 1.04259 1.07019 1.09669 1.10632 1.13699 1.16229 1.17757 1.20676 1.22939 1.26154 1.26343 1.26838 1.28084 1.30319 1.32208 1.32865 1.33721 1.36119 1.37204 1.40299 1.44267 1.45539 1.47949 1.53423 1.53838 1.55120 1.57123 1.58052 1.58509 1.59530 1.59664 1.61254 1.64097 1.65410 1.66977 1.67740 1.68154 1.70027 1.75692 1.75895 1.77210 1.77996 1.80167 1.80896 1.83077 1.83356 1.84791 1.85295 1.87948 1.88335 1.88395 1.89370 1.89602 1.90653 1.91842 1.93507 1.95224 1.96277 1.97158 1.99059 1.99977 2.01936 2.04246 2.05796 2.06096 2.06670 2.11974 2.13622 2.15286 2.17592 2.18977 2.19526 2.20109 2.21330 2.26199 2.27846 2.29443 2.32962 2.36014 2.38294 2.39391 2.40666 2.42170 2.44017 2.45759 2.46262 2.47314 2.47898 2.51375 2.53097 2.55960 2.57199 2.60957 2.63254 2.66354 2.68121 2.73916 2.75567 2.76342 2.77548 2.78234 2.79913 2.82649 2.83284 2.85354 2.88275 2.89049 2.89388 2.91637 2.92879 2.94392 2.96829 3.00792 3.01563 3.02105 3.03853 3.06967 3.09862 3.10687 3.13418 3.16339 3.18004 3.27235 3.29820 3.34737 3.40838 3.48572 3.52679 3.56603 3.63173 3.69110 2-A. 2.2073 3.4214 2.9435 5.0242 -80.9957 -70.6558 -89.5889 -3.9067 -5.9797 -2.6428 -0.5822 9.7577 -9.1755 -3.9067 -5.9797 -2.6428 -65.0551 16.6880 9.4037 27.7677 47.0745 13.7743 -1.7021 8.4654 6.2048 19.8983 -4428.5164 -876.2758 -400.5311 -117.3791 -80.0366 -7.5736 -4.0618 18.9751 4.3555 -791.3174 -842.1152 -225.1106 -13.5044 1.4923 -7.7290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:-.2871,.8328,-.0476;-2.3148,.1567,-.6415;-1.6006,.704,.3758;-1.5778,-.0993,-1.6777;-.3366,.315,-1.3194;.8881,1.4178,.6896;-3.3839,-.0358,-.5862;-2.1279,1.2607,1.5963;-1.5273,.9269,2.4529;-2.108,2.3589,1.5412;-3.1643,.9245,1.7251;.7519,.2793,-2.2594;1.0227,1.2995,-2.573;1.631,-.1985,-1.8049;.4221,-.2997,-3.1292;1.1194,4.5972,-1.679;.0349,4.1793,-1.0251;-.0765,4.3136,.0526;-1.1273,3.5209,-1.673;-.929,3.2647,-2.9698;-2.1527,3.2499,-1.094;-1.9993,2.6524,-3.675;-2.9302,3.221,-3.5399;-1.7057,2.6519,-4.7308;-2.1505,1.6219,-3.3222;1.9698,1.4495,.1494;.7291,1.8545,1.8074;1.2177,4.4582,-2.758;1.9411,5.083,-1.1484; 0.000000 2.218435 0.000000 1.386043 1.358128 0.000000 2.278612 1.297138 2.205179 0.000000 1.374030 2.097101 2.150000 1.356681 0.000000 1.505530 3.690582 2.607917 3.739813 2.598441 0.000000 3.261150 1.087736 2.157115 2.111326 3.153858 4.689405 0.000000 2.504785 2.502229 1.441349 3.587649 3.550194 3.153196 2.832247 0.000000 2.792790 3.284592 2.090312 4.256503 4.002791 3.030594 3.689151 1.098111 0.000000 2.858175 3.107534 2.086761 4.084840 3.936812 3.253785 3.448023 1.099843 1.794149 0.000000 3.380705 2.629051 2.077125 3.891602 4.199530 4.211527 2.512496 1.097120 1.791420 1.790838 0.000000 2.505606 3.469499 3.557939 2.430864 1.438697 3.164100 4.472597 4.911486 5.274521 5.191231 5.623995 0.000000 2.882870 4.021878 3.991435 3.085557 2.094887 3.267499 5.014858 5.225939 5.648121 5.277346 6.012071 1.101122 0.000000 2.798313 4.129066 4.001607 3.212848 2.090672 3.063760 5.163472 5.275044 5.419443 5.631758 6.059427 1.098985 1.789968 0.000000 3.358846 3.726646 4.169388 2.479227 2.056470 4.213095 4.585051 5.591729 6.038635 5.939929 6.158364 1.095661 1.796501 1.796006 0.000000 4.337103 5.708597 5.174723 5.415931 4.537255 3.971408 6.552809 5.692543 6.127742 5.078967 6.589887 4.372213 3.418094 4.824503 5.154480 0.000000 3.501146 4.674263 4.088368 4.618748 3.893221 3.360601 5.444959 4.479664 5.011484 3.806763 5.328359 4.153006 3.415377 4.724426 4.963677 1.333628 0.000000 3.488651 4.771976 3.931539 4.972149 4.235464 3.117972 5.501375 3.988987 4.397338 3.188094 4.880362 4.723095 4.145711 5.169591 5.626295 2.123444 1.091746 0.000000 3.251722 3.713710 3.515191 3.648129 3.320831 3.750495 4.350134 4.098547 4.889991 3.555744 4.736838 3.792492 3.219754 4.632389 4.372380 2.491231 1.484521 2.170355 0.000000 3.855567 4.123229 4.266304 3.661591 3.431574 4.483682 4.754143 5.128593 5.935395 4.749706 5.702195 3.498952 2.797947 4.461415 3.815207 2.763598 2.355202 3.310837 1.336597 0.000000 3.227703 3.130328 2.991167 3.448035 3.458747 3.972889 3.545421 3.345955 4.285796 2.782144 3.791858 4.315048 4.009332 5.168493 4.834419 3.586659 2.377750 2.599385 1.208364 2.239703 0.000000 4.404606 3.940833 4.512686 3.426216 3.711741 5.376816 4.322578 5.453415 6.383665 5.225601 5.788260 3.899279 3.489548 4.980351 3.856927 4.182362 3.672941 4.511260 2.349964 1.420466 2.653688 0.000000 4.988600 4.262543 4.841111 4.039979 4.483594 5.976575 4.420080 5.555836 6.568490 5.218968 5.748845 4.883769 4.500293 5.958867 4.878719 4.664428 4.004294 4.716378 2.612656 2.081367 2.566729 1.099176 0.000000 5.220521 4.828987 5.466505 4.111791 4.355842 6.134393 5.217076 6.491949 7.390047 6.291730 6.840306 4.216226 3.732175 5.274402 3.975476 4.591173 4.369699 5.319439 3.231031 2.019909 3.712640 1.095849 1.800393 0.000000 3.849431 3.059397 3.849714 2.448472 3.001611 5.036755 3.428573 4.931775 5.850063 4.919154 5.195134 3.369872 3.276350 4.462746 3.216856 4.716457 4.073383 4.789189 2.715300 2.077316 2.759608 1.099699 1.792310 1.800788 0.000000 2.347934 4.544774 3.654418 4.280535 2.960439 1.209545 5.604477 4.349741 4.220108 4.403709 5.396047 2.942029 2.886409 2.578732 4.025510 3.738251 3.546193 3.521380 4.147794 4.629010 4.667230 5.641550 6.384397 6.226725 5.390680 0.000000 2.348944 4.259672 2.966556 4.613594 3.644521 1.210581 5.120503 2.925661 2.523609 2.893813 4.003724 4.361320 4.425184 4.251666 5.394913 4.453072 3.729571 3.126605 4.282090 5.249698 4.320880 6.175528 6.622087 7.022250 5.887200 2.110055 0.000000 4.770142 5.954910 5.644254 5.454633 4.653162 4.608502 6.788824 6.354285 6.867232 5.826695 7.196305 4.234264 3.170143 4.771158 4.838221 1.092309 2.116546 3.097591 2.748587 2.465261 3.948212 3.801392 4.398604 3.962462 4.439367 4.251042 5.278341 0.000000 4.923462 6.529727 5.834557 6.286402 5.286850 4.233241 7.407688 6.220922 6.501723 5.572195 7.184313 5.071876 4.145794 5.331097 5.933278 1.092074 2.113200 2.470780 3.482848 3.854940 4.485745 5.274208 5.737266 5.660614 5.783210 3.858434 4.541896 1.871975 0.000000 C8H15BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:1.3494,-.5789,.707;1.976,1.0947,-.6074;2.0073,-.256,-.4694;1.3752,1.6766,.3841;.9881,.6558,1.1896;1.0761,-1.9391,1.2916;2.4038,1.6193,-1.4589;2.4415,-1.2127,-1.4562;3.0742,-1.9775,-.9867;1.5658,-1.694,-1.9158;3.0156,-.6915,-2.2324;.1959,.9044,2.3645;-.8344,.5451,2.2166;.6312,.3895,3.2323;.1888,1.9861,2.5389;-2.8328,-1.7246,.6233;-1.8682,-1.5441,-.2797;-1.2943,-2.3795,-.6855;-1.488,-.2234,-.8411;-2.1213,.7973,-.255;-.6944,-.0811,-1.7411;-1.8322,2.0992,-.7442;-1.9689,2.1449,-1.8339;-2.5371,2.774,-.2455;-.7981,2.3802,-.4974;.4754,-2.0242,2.338;1.4545,-2.9255,.7005;-3.4009,-.8802,1.0202;-3.0733,-2.7231,.9943; 0.8677592 0.5863183 0.5489356 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= 284 284 284 284 284 MxSgAt= 29 MxSgA2= 29. 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= 284 284 284 284 284 MxSgAt= 29 MxSgA2= 29. 1 0.7561 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 C C N N N B H C H H H C H H H C C H C O O C H H H H H H H 13 13 14 14 14 11 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.02157 -0.00747 0.06631 0.00480 0.08643 0.05274 0.00053 0.00074 0.00259 0.00106 0.00027 -0.00342 0.00385 0.00160 0.00042 -0.00035 0.00996 -0.00074 -0.00413 -0.00093 0.00580 -0.00015 0.00002 0.00001 -0.00002 -0.00683 -0.00642 0.00079 0.00067 -24.25072 -8.39374 21.42651 1.54970 27.92515 75.64969 2.37738 0.83192 11.57367 4.73954 1.19502 -3.84745 17.19812 7.13886 1.88503 -0.39173 11.19584 -3.30668 -4.64644 0.56102 -3.51809 -0.17118 0.08339 0.02969 -0.08793 -30.52883 -28.69024 3.53623 3.00799 -8.65326 -2.99509 7.64551 0.55297 9.96439 26.99369 0.84831 0.29685 4.12977 1.69119 0.42641 -1.37287 6.13672 2.54732 0.67262 -0.13978 3.99495 -1.17991 -1.65797 0.20019 -1.25534 -0.06108 0.02976 0.01059 -0.03137 -10.89345 -10.23739 1.26182 1.07333 -8.08917 -2.79985 7.14711 0.51693 9.31483 25.23402 0.79301 0.27750 3.86056 1.58094 0.39862 -1.28337 5.73668 2.38127 0.62878 -0.13067 3.73453 -1.10299 -1.54989 0.18714 -1.17351 -0.05710 0.02782 0.00990 -0.02933 -10.18332 -9.57003 1.17956 1.00336 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 -0.020324 0.014788 0.010645 -0.039239 -0.152024 -0.019459 0.000830 -0.000967 -0.003628 -0.002537 -0.002649 -0.001545 -0.002598 0.000478 0.000497 0.017416 -0.013863 -0.001365 0.001875 0.001011 0.058012 0.001190 0.000768 0.000842 0.001178 0.003079 -0.013645 0.002291 -0.001934 -0.082320 0.005584 -0.081536 -0.038112 -0.168161 0.037143 0.000737 0.007173 0.006137 0.006727 0.005359 0.006082 0.004856 0.004008 0.002675 0.001999 -0.022482 0.002563 -0.000110 -0.000671 -0.029986 -0.000425 -0.000352 -0.000215 -0.000356 0.010268 -0.010914 -0.003376 -0.002883 0.102644 -0.020371 0.070891 0.077351 0.320184 -0.017684 -0.001567 -0.006206 -0.002509 -0.004190 -0.002710 -0.004537 -0.002257 -0.004485 -0.003172 -0.019415 0.036345 -0.001198 -0.001764 -0.000341 -0.028026 -0.000765 -0.000416 -0.000627 -0.000822 -0.013347 0.024559 0.001085 0.004817 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 -0.004852 -0.001996 0.090862 -0.002031 0.029366 -0.149990 0.001354 0.001289 0.000633 -0.002019 0.000663 -0.002358 -0.001443 -0.006199 -0.004809 -0.003987 0.003057 0.001223 -0.001278 -0.003352 0.003063 -0.000535 -0.000301 -0.000702 -0.000535 0.016360 -0.016992 0.000142 0.003262 -0.094511 0.008581 -0.174332 -0.008869 -0.137214 -0.122400 0.002068 0.002272 0.000190 -0.000196 0.000209 0.004929 0.000897 0.000457 0.001265 0.008175 -0.022255 -0.002349 0.002434 0.001155 -0.014356 -0.000283 -0.000275 -0.000198 0.000161 -0.020077 0.005419 -0.002251 -0.004979 0.009952 0.009148 -0.100122 -0.003285 -0.122977 0.156281 0.002186 -0.000323 -0.002701 0.004956 0.001911 -0.001506 -0.004045 0.002552 -0.001300 0.019162 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49.59 -9.136 -8.558 17.695 -8.541 -8.0 16.541 6 B 11 -0.3195 -0.3698 0.8725 0.7189 -0.6944 -0.0311 0.6173 0.6173 0.4877 -0.0033 -6.0E-4 0.0038 -1.735 -0.302 2.037 -0.619 -0.108 0.727 -0.579 -0.101 0.679 7 H 1 -0.357 0.0534 0.9326 0.9214 -0.1438 0.361 0.1533 0.9882 0.0021 -0.0071 -3.0E-4 0.0074 -0.952 -0.037 0.989 -0.34 -0.013 0.353 -0.318 -0.012 0.33 8 C 13 0.8545 -0.1851 -0.4855 0.5169 0.2081 0.8304 0.0526 0.9604 -0.2735 -0.0039 -0.0031 0.0069 -2.066 -1.637 3.703 -0.737 -0.584 1.321 -0.689 -0.546 1.235 9 H 1 -0.1583 -0.3751 0.9134 0.9731 0.0978 0.2088 -0.1676 0.9218 0.3495 -0.0062 -0.0028 0.009 -3.303 -1.484 4.787 -1.179 -0.53 1.708 -1.102 -0.495 1.597 10 H 1 -0.1303 -0.2077 0.9695 0.9881 -0.1074 0.1098 0.0813 0.9723 0.2192 -0.0031 -0.0027 0.0058 -1.679 -1.44 3.119 -0.599 -0.514 1.113 -0.56 -0.48 1.04 11 H 1 -0.5987 -0.0144 0.8009 0.708 0.4581 0.5375 -0.3746 0.8888 -0.2641 -0.0082 7.0E-4 0.0075 -1.1 0.09 1.01 -0.392 0.032 0.36 -0.367 0.03 0.337 12 C 13 -0.1732 0.3811 0.9082 0.9695 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0.000151938 0.000884335 0.000946209 -0.001027889 0.000629099 -0.000601004 0.000568465 -0.000773563 0.000751599 0.000298055 0.000005606 -0.000054958 -0.000127972 0.009732294 0.046352978 -0.006208609 0.007454817 -0.036009299 -0.044580028 0.003009171 0.000699326 0.020579695 -0.004197412 0.015128421 0.134313322 -0.005540985 0.003405280 -0.046017698 -0.001214502 -0.010217463 -0.070996797 -0.003364283 -0.000903119 0.007501437 -0.001100570 -0.000166838 -0.000916005 0.000330014 0.000853400 -0.001082536 0.000269101 -0.001056792 -0.000050940 0.017569360 0.005610470 -0.000129064 -0.016782806 0.006257990 0.004559433 -0.020752996 -0.004928950 0.009900502 0.013640441 -0.013366124 -0.006661130 0.134313322 0.019725642 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7557 0.7562 0.7566 0.7569 0.7568 0.7569 0.7569 0.7569 0.7570 0.7569 0.7570 0.7568 0.7567 0.7573 0.7572 0.7570 0.7570 0.7569 0.7570 0.7570 0.7569 0.7570 0.7570 0.7570 0.7571 0.7569 0.7570 0.7569 0.7569 0.7569 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7569 0.7569 0.7569 0.7572 0.7572 0.7570 0.7573 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7573 0.7573 0.7573 0.7574 0.7574 0.7574 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7564 0.7570 0.7573 0.7577 0.7574 0.7578 0.7574 0.7578 0.7574 0.7578 0.7575 0.7576 0.7575 0.7575 0.7578 0.7576 0.7576 0.7576 0.7577 0.7576 0.7577 0.7576 0.7576 0.7576 0.7576 0.7576 0.7576 open 1 1 1 -652.695224267089 -652.695225836715 -0.000001569626 -652.695225917169 -0.000000080454 -652.695225924978 -0.000000007808 -652.695225927149 -0.000000002171 -652.695225927251 -0.000000000102 -652.695225927287 -0.000000000036 -652.695225927283 0.000000000005 -652.695225927 8 0.7576 6.461621963250e+02 -3.417051254931e+03 1.168695426163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694288 LenY= 1572612622 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. 0.7576 (Enter /usr/local/CompChem/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 23 24 25 26 27 28 29 C C N N N B H C H H H C H H H C C H C O O C H H H H H H H 13 13 14 14 14 11 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.01963 -0.01135 0.04852 0.01128 0.07641 0.04737 0.00007 -0.00597 0.00196 0.00244 0.00006 -0.01037 0.00414 0.00322 0.00018 0.00676 0.00576 0.00102 0.00115 -0.00004 -0.00070 0.00047 -0.00003 0.00001 -0.00007 -0.00636 -0.00638 -0.00044 -0.00050 -22.06436 -12.75802 15.67856 3.64463 24.68958 67.95304 0.30035 -6.70984 8.76119 10.89380 0.25781 -11.66276 18.52147 14.39719 0.81486 7.59502 6.48041 4.54726 1.29287 0.02216 0.42539 0.53132 -0.12606 0.03761 -0.30204 -28.44138 -28.51649 -1.95411 -2.25013 -7.87311 -4.55238 5.59450 1.30050 8.80985 24.24733 0.10717 -2.39424 3.12621 3.88718 0.09199 -4.16156 6.60892 5.13728 0.29076 2.71009 2.31237 1.62258 0.46133 0.00791 0.15179 0.18959 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -652.6952259 0.757602 0. 0.750041 8.153E-9 9.37E-6 -0.3271265,-1.7616485,2.088775,3.8839263,-6.646969,-1.229197 C01 [X(C8H15B1N3O2)] -0.6625267 -0.0124469 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0.000001277 0.000008329 -0.000004148 -0.000002885 -0.000011989 0.000011347 -0.000001330 0.000017193 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:-.2871,.8328,-.0476;-2.3148,.1567,-.6415;-1.6006,.704,.3758;-1.5778,-.0993,-1.6777;-.3366,.315,-1.3194;.8881,1.4178,.6896;-3.3839,-.0358,-.5862;-2.1279,1.2607,1.5963;-1.5273,.9269,2.4529;-2.108,2.3589,1.5412;-3.1643,.9246,1.7251;.7519,.2793,-2.2594;1.0227,1.2995,-2.573;1.631,-.1985,-1.8049;.4221,-.2997,-3.1292;1.1194,4.5972,-1.679;.0349,4.1793,-1.0251;-.0765,4.3136,.0526;-1.1273,3.5209,-1.673;-.929,3.2647,-2.9698;-2.1527,3.2499,-1.094;-1.9993,2.6524,-3.675;-2.9302,3.221,-3.5399;-1.7057,2.6519,-4.7308;-2.1505,1.6219,-3.3222;1.9698,1.4495,.1494;.7291,1.8545,1.8074;1.2177,4.4582,-2.758;1.9411,5.083,-1.1484; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C8H15BN3O2)] 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 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:-.2871,.8328,-.0476;-2.3148,.1567,-.6415;-1.6006,.704,.3758;-1.5778,-.0993,-1.6777;-.3366,.315,-1.3194;.8881,1.4178,.6896;-3.3839,-.0358,-.5862;-2.1279,1.2607,1.5963;-1.5273,.9269,2.4529;-2.108,2.3589,1.5412;-3.1643,.9245,1.7251;.7519,.2793,-2.2594;1.0227,1.2995,-2.573;1.631,-.1985,-1.8049;.4221,-.2997,-3.1292;1.1194,4.5972,-1.679;.0349,4.1793,-1.0251;-.0765,4.3136,.0526;-1.1273,3.5209,-1.673;-.929,3.2647,-2.9698;-2.1527,3.2499,-1.094;-1.9993,2.6524,-3.675;-2.9302,3.221,-3.5399;-1.7057,2.6519,-4.7308;-2.1505,1.6219,-3.3222;1.9698,1.4495,.1494;.7291,1.8545,1.8074;1.2177,4.4582,-2.758;1.9411,5.083,-1.1484; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 14 14 14 11 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_COOMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 4 5 6 6 8 8 8 12 12 12 16 16 16 17 17 19 19 20 22 22 22 26 3 5 6 3 4 7 8 5 12 26 27 9 10 11 13 14 15 17 28 29 18 19 20 21 22 23 24 25 29 1.386 1.374 1.5055 1.3581 1.2971 1.0877 1.4413 1.3567 1.4387 1.2095 1.2106 1.0981 1.0998 1.0971 1.1011 1.099 1.0957 1.3336 1.0923 1.0921 1.0917 1.4845 1.3366 1.2084 1.4205 1.0992 1.0958 1.0997 3.8584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 26 3 3 3 9 9 10 5 5 5 13 13 14 17 17 28 16 16 18 17 17 20 19 20 20 20 23 23 24 6 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 20 22 22 22 22 22 22 26 29 5 6 6 4 7 7 2 8 8 5 4 12 12 26 27 27 9 10 11 10 11 11 13 14 15 14 15 15 28 29 29 18 19 19 20 21 21 22 23 24 25 24 25 25 29 26 102.3309 128.7717 128.8867 112.2785 123.3775 124.3431 107.8788 124.7133 126.6891 104.3897 113.1134 125.935 120.7966 119.3151 119.328 121.3552 110.0654 109.6744 109.0695 109.4284 109.3828 109.2028 110.4353 110.2268 107.7045 108.8948 109.7276 109.8415 121.1726 120.8671 117.9587 121.8941 124.1693 113.9288 113.0958 123.6836 123.2191 116.9024 110.7468 106.0632 110.3841 110.2126 109.1951 110.2095 99.6823 75.5312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 5 6 6 3 3 6 6 3 3 5 5 4 4 7 7 3 7 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 27 28 28 29 29 17 28 16 16 18 18 17 21 19 19 19 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 16 16 16 16 16 16 17 17 17 17 19 19 20 20 20 26 3 3 3 3 5 5 5 5 6 6 6 6 3 3 3 3 4 4 8 8 8 8 8 8 5 5 12 12 12 12 12 12 26 26 17 17 17 17 29 29 19 19 19 19 20 20 22 22 22 29 2 8 2 8 4 12 4 12 26 27 26 27 1 8 1 8 5 5 9 10 11 9 10 11 1 12 13 14 15 13 14 15 29 29 18 19 18 19 26 26 20 21 20 21 22 22 23 24 25 16 -0.7958 -171.6198 178.0834 7.2594 0.3974 175.8713 -178.48 -3.0061 -179.6995 -0.1596 -1.1063 178.4337 0.9984 171.5901 -178.6744 -8.0828 -0.7147 178.9544 -54.6174 65.8254 -174.6244 136.2923 -103.2649 16.2853 0.1741 -175.56 -66.7617 53.6081 173.4318 108.3914 -131.2388 -11.4151 97.5593 -81.971 -179.8894 -0.9636 0.5851 179.5109 66.9225 -112.6179 6.2012 -173.3544 -174.7966 5.6478 -179.0885 0.4695 52.795 172.3688 -68.2578 -63.5224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00091 0.00139 0.00203 0.00334 0.00560 0.00728 0.00759 0.01088 0.01260 0.01688 0.02156 0.02280 0.02470 0.02830 0.03062 0.03767 0.04205 0.05177 0.05467 0.05922 0.05957 0.05987 0.06044 0.07126 0.08217 0.08434 0.08502 0.09957 0.10344 0.11398 0.12043 0.13328 0.13436 0.13444 0.14547 0.16360 0.16739 0.17759 0.17853 0.18034 0.18572 0.19168 0.19457 0.20045 0.20461 0.22475 0.23680 0.24179 0.25249 0.25648 0.26819 0.27613 0.31843 0.33400 0.34292 0.34526 0.34595 0.34720 0.34826 0.35320 0.35328 0.35496 0.35879 0.36693 0.36803 0.36934 0.37983 0.38432 0.39827 0.40180 0.41078 0.42317 0.47190 0.49384 0.49538 0.50422 0.63053 0.65796 0.91605 2.21770 Angle between quadratic step and forces= 79.23 degrees. 1 2 3 0.00187804 0.00000319 0.00000000 0.00000127 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.61924 2.59654 2.84504 2.56649 2.45124 2.05552 2.72375 2.56376 2.71874 2.28571 2.28767 2.07513 2.07840 2.07326 2.08082 2.07678 2.07050 2.52019 2.06416 2.06372 2.06310 2.80534 2.52580 2.28348 2.68429 2.07714 2.07085 2.07813 7.29138 1.78601 2.24749 2.24950 1.95963 2.15334 2.17020 1.88284 2.17666 2.21114 1.82194 1.97420 2.19798 2.10830 2.08244 2.08267 2.11805 1.92100 1.91418 1.90362 1.90989 1.90909 1.90595 1.92746 1.92382 1.87980 1.90057 1.91511 1.91710 2.11486 2.10953 2.05877 2.12745 2.16716 1.98843 1.97389 2.15869 2.15058 2.04033 1.93290 1.85115 1.92657 1.92357 1.90581 1.92352 1.73978 1.31827 -0.01389 -2.99533 3.10814 0.12670 0.00694 3.06953 -3.11506 -0.05247 -3.13635 -0.00279 -0.01931 3.11426 0.01743 2.99481 -3.11846 -0.14107 -0.01247 3.12334 -0.95325 1.14887 -3.04777 2.37875 -1.80231 0.28423 0.00304 -3.06410 -1.16521 0.93564 3.02696 1.89179 -2.29055 -0.19923 1.70273 -1.43066 -3.13966 -0.01682 0.01021 3.13306 1.16802 -1.96555 0.10823 -3.02561 -3.05078 0.09857 -3.12568 0.00819 0.92145 3.00840 -1.19132 -1.10867 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00005 0.00002 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00727 -0.00000 -0.00007 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00015 0.00001 0.00000 0.00001 -0.00005 0.00024 -0.00008 -0.00015 0.00009 0.00001 -0.00001 -0.00008 0.00001 -0.00002 0.00014 -0.00017 0.00004 0.00005 -0.00008 0.00001 -0.00000 -0.00009 0.00009 -0.00002 0.00007 -0.00004 -0.00008 0.00006 0.00003 -0.00010 -0.00001 0.00000 -0.00008 0.00002 0.00005 0.00001 0.00170 0.00132 -0.00008 -0.00055 -0.00018 -0.00065 0.00016 -0.00030 0.00027 -0.00019 0.00074 0.00049 0.00061 0.00036 -0.00003 0.00042 -0.00001 0.00045 0.00013 0.00010 -0.00157 -0.00160 -0.00162 -0.00210 -0.00214 -0.00216 -0.00018 0.00025 -0.00229 -0.00224 -0.00230 -0.00278 -0.00273 -0.00279 -0.00143 -0.00118 -0.00000 0.00024 0.00015 0.00039 -0.00085 -0.00071 -0.00038 -0.00065 -0.00015 -0.00042 -0.00030 -0.00004 -0.00051 -0.00049 -0.00052 0.00125 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00005 0.00002 -0.00000 -0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00727 -0.00000 -0.00007 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00015 0.00001 0.00000 0.00001 -0.00005 0.00024 -0.00008 -0.00015 0.00009 0.00001 -0.00001 -0.00008 0.00001 -0.00002 0.00014 -0.00017 0.00004 0.00005 -0.00008 0.00001 -0.00000 -0.00009 0.00009 -0.00002 0.00007 -0.00004 -0.00008 0.00006 0.00003 -0.00010 -0.00001 0.00000 -0.00008 0.00002 0.00005 0.00001 0.00170 0.00132 -0.00008 -0.00055 -0.00018 -0.00065 0.00016 -0.00030 0.00027 -0.00019 0.00074 0.00049 0.00061 0.00036 -0.00003 0.00042 -0.00001 0.00045 0.00013 0.00010 -0.00157 -0.00160 -0.00162 -0.00210 -0.00214 -0.00216 -0.00018 0.00025 -0.00229 -0.00224 -0.00230 -0.00278 -0.00273 -0.00279 -0.00143 -0.00118 -0.00000 0.00024 0.00015 0.00039 -0.00085 -0.00071 -0.00038 -0.00065 -0.00015 -0.00042 -0.00030 -0.00004 -0.00051 -0.00049 -0.00052 0.00125 2.61925 2.59654 2.84503 2.56647 2.45127 2.05552 2.72375 2.56373 2.71875 2.28574 2.28771 2.07515 2.07840 2.07325 2.08084 2.07674 2.07051 2.52017 2.06420 2.06376 2.06311 2.80531 2.52582 2.28347 2.68434 2.07713 2.07084 2.07814 7.28412 1.78601 2.24742 2.24957 1.95962 2.15336 2.17019 1.88285 2.17657 2.21129 1.82195 1.97420 2.19799 2.10825 2.08268 2.08258 2.11789 1.92109 1.91419 1.90361 1.90981 1.90910 1.90593 1.92760 1.92365 1.87984 1.90063 1.91503 1.91711 2.11486 2.10944 2.05886 2.12744 2.16723 1.98839 1.97381 2.15874 2.15061 2.04024 1.93289 1.85115 1.92649 1.92359 1.90587 1.92352 1.74149 1.31959 -0.01397 -2.99588 3.10796 0.12605 0.00710 3.06924 -3.11479 -0.05266 -3.13561 -0.00229 -0.01870 3.11462 0.01740 2.99523 -3.11846 -0.14063 -0.01235 3.12345 -0.95482 1.14727 -3.04939 2.37665 -1.80445 0.28207 0.00285 -3.06385 -1.16750 0.93340 3.02466 1.88901 -2.29328 -0.20202 1.70130 -1.43184 -3.13966 -0.01657 0.01036 3.13345 1.16717 -1.96626 0.10785 -3.02625 -3.05093 0.09815 -3.12598 0.00816 0.92094 3.00792 -1.19184 -1.10742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.007254 0.001877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.287212e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 271 A 271 455 285 53 52 949.5211551027 29 29 29 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 -0.0227485862 0.000000 2.218435 0.000000 1.386043 1.358128 0.000000 2.278612 1.297138 2.205179 0.000000 1.374030 2.097101 2.150000 1.356681 0.000000 1.505530 3.690582 2.607917 3.739813 2.598441 0.000000 3.261150 1.087736 2.157115 2.111326 3.153858 4.689405 0.000000 2.504785 2.502229 1.441349 3.587649 3.550194 3.153196 2.832247 0.000000 2.792790 3.284592 2.090312 4.256503 4.002791 3.030594 3.689151 1.098111 0.000000 2.858175 3.107534 2.086761 4.084840 3.936812 3.253785 3.448023 1.099843 1.794149 0.000000 3.380705 2.629051 2.077125 3.891602 4.199530 4.211527 2.512496 1.097120 1.791420 1.790838 0.000000 2.505606 3.469499 3.557939 2.430864 1.438697 3.164100 4.472597 4.911486 5.274521 5.191231 5.623995 0.000000 2.882870 4.021878 3.991435 3.085557 2.094887 3.267499 5.014858 5.225939 5.648121 5.277346 6.012071 1.101122 0.000000 2.798313 4.129066 4.001607 3.212848 2.090672 3.063760 5.163472 5.275044 5.419443 5.631758 6.059427 1.098985 1.789968 0.000000 3.358846 3.726646 4.169388 2.479227 2.056470 4.213095 4.585051 5.591729 6.038635 5.939929 6.158364 1.095661 1.796501 1.796006 0.000000 4.337103 5.708597 5.174723 5.415931 4.537255 3.971408 6.552809 5.692543 6.127742 5.078967 6.589887 4.372213 3.418094 4.824503 5.154480 0.000000 3.501146 4.674263 4.088368 4.618748 3.893221 3.360601 5.444959 4.479664 5.011484 3.806763 5.328359 4.153006 3.415377 4.724426 4.963677 1.333628 0.000000 3.488651 4.771976 3.931539 4.972149 4.235464 3.117972 5.501375 3.988987 4.397338 3.188094 4.880362 4.723095 4.145711 5.169591 5.626295 2.123444 1.091746 0.000000 3.251722 3.713710 3.515191 3.648129 3.320831 3.750495 4.350134 4.098547 4.889991 3.555744 4.736838 3.792492 3.219754 4.632389 4.372380 2.491231 1.484521 2.170355 0.000000 3.855567 4.123229 4.266304 3.661591 3.431574 4.483682 4.754143 5.128593 5.935395 4.749706 5.702195 3.498952 2.797947 4.461415 3.815207 2.763598 2.355202 3.310837 1.336597 0.000000 3.227703 3.130328 2.991167 3.448035 3.458747 3.972889 3.545421 3.345955 4.285796 2.782144 3.791858 4.315048 4.009332 5.168493 4.834419 3.586659 2.377750 2.599385 1.208364 2.239703 0.000000 4.404606 3.940833 4.512686 3.426216 3.711741 5.376816 4.322578 5.453415 6.383665 5.225601 5.788260 3.899279 3.489548 4.980351 3.856927 4.182362 3.672941 4.511260 2.349964 1.420466 2.653688 0.000000 4.988600 4.262543 4.841111 4.039979 4.483594 5.976575 4.420080 5.555836 6.568490 5.218968 5.748845 4.883769 4.500293 5.958867 4.878719 4.664428 4.004294 4.716378 2.612656 2.081367 2.566729 1.099176 0.000000 5.220521 4.828987 5.466505 4.111791 4.355842 6.134393 5.217076 6.491949 7.390047 6.291730 6.840306 4.216226 3.732175 5.274402 3.975476 4.591173 4.369699 5.319439 3.231031 2.019909 3.712640 1.095849 1.800393 0.000000 3.849431 3.059397 3.849714 2.448472 3.001611 5.036755 3.428573 4.931775 5.850063 4.919154 5.195134 3.369872 3.276350 4.462746 3.216856 4.716457 4.073383 4.789189 2.715300 2.077316 2.759608 1.099699 1.792310 1.800788 0.000000 2.347934 4.544774 3.654418 4.280535 2.960439 1.209545 5.604477 4.349741 4.220108 4.403709 5.396047 2.942029 2.886409 2.578732 4.025510 3.738251 3.546193 3.521380 4.147794 4.629010 4.667230 5.641550 6.384397 6.226725 5.390680 0.000000 2.348944 4.259672 2.966556 4.613594 3.644521 1.210581 5.120503 2.925661 2.523609 2.893813 4.003724 4.361320 4.425184 4.251666 5.394913 4.453072 3.729571 3.126605 4.282090 5.249698 4.320880 6.175528 6.622087 7.022250 5.887200 2.110055 0.000000 4.770142 5.954910 5.644254 5.454633 4.653162 4.608502 6.788824 6.354285 6.867232 5.826695 7.196305 4.234264 3.170143 4.771158 4.838221 1.092309 2.116546 3.097591 2.748587 2.465261 3.948212 3.801392 4.398604 3.962462 4.439367 4.251042 5.278341 0.000000 4.923462 6.529727 5.834557 6.286402 5.286850 4.233241 7.407688 6.220922 6.501723 5.572195 7.184313 5.071876 4.145794 5.331097 5.933278 1.092074 2.113200 2.470780 3.482848 3.854940 4.485745 5.274208 5.737266 5.660614 5.783210 3.858434 4.541896 1.871975 0.000000 C8H15BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:1.3494,-.5789,.707;1.976,1.0947,-.6074;2.0073,-.256,-.4694;1.3752,1.6766,.3841;.9881,.6558,1.1896;1.0761,-1.9391,1.2916;2.4038,1.6193,-1.4589;2.4415,-1.2127,-1.4562;3.0742,-1.9775,-.9867;1.5658,-1.694,-1.9158;3.0156,-.6915,-2.2324;.1959,.9044,2.3645;-.8344,.5451,2.2166;.6312,.3895,3.2323;.1888,1.9861,2.5389;-2.8328,-1.7246,.6233;-1.8682,-1.5441,-.2797;-1.2943,-2.3795,-.6855;-1.488,-.2234,-.8411;-2.1213,.7973,-.255;-.6944,-.0811,-1.7411;-1.8322,2.0992,-.7442;-1.9689,2.1449,-1.8339;-2.5371,2.774,-.2455;-.7981,2.3802,-.4974;.4754,-2.0242,2.338;1.4545,-2.9255,.7005;-3.4009,-.8802,1.0202;-3.0733,-2.7231,.9943; 0.8677592 0.5863183 0.5489356 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= 284 284 284 284 284 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -652.695225927296 -652.695225927 1 0.7576 6.461621939783e+02 -3.417051258062e+03 1.168695431640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572694288 LenY= 1572612622 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. 0.7576 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.55D-14 1.11D-09 XBig12= 1.25D+02 4.43D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.55D-14 1.11D-09 XBig12= 1.40D+01 7.25D-01. 87 vectors produced by pass 2 Test12= 2.55D-14 1.11D-09 XBig12= 4.07D-01 1.28D-01. 87 vectors produced by pass 3 Test12= 2.55D-14 1.11D-09 XBig12= 6.72D-03 1.67D-02. 87 vectors produced by pass 4 Test12= 2.55D-14 1.11D-09 XBig12= 8.09D-05 1.17D-03. 87 vectors produced by pass 5 Test12= 2.55D-14 1.11D-09 XBig12= 8.48D-07 9.57D-05. 87 vectors produced by pass 6 Test12= 2.55D-14 1.11D-09 XBig12= 8.01D-09 6.29D-06. 43 vectors produced by pass 7 Test12= 2.55D-14 1.11D-09 XBig12= 7.90D-11 6.95D-07. 6 vectors produced by pass 8 Test12= 2.55D-14 1.11D-09 XBig12= 7.09D-13 6.15D-08. 3 vectors produced by pass 9 Test12= 2.55D-14 1.11D-09 XBig12= 6.33D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 661 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.980 1.252 142.027 -24.118 -11.341 119.480 125.226 1.389 149.191 -31.853 -7.348 137.044 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 C C N N N B H C H H H C H H H C C H C O O C H H H H H H H 13 13 14 14 14 11 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.01963 -0.01135 0.04852 0.01128 0.07641 0.04737 0.00007 -0.00597 0.00196 0.00244 0.00006 -0.01037 0.00414 0.00322 0.00018 0.00676 0.00576 0.00102 0.00115 -0.00004 -0.00070 0.00047 -0.00003 0.00001 -0.00007 -0.00636 -0.00638 -0.00044 -0.00050 -22.06434 -12.75817 15.67853 3.64470 24.68964 67.95295 0.30040 -6.70984 8.76118 10.89379 0.25781 -11.66279 18.52150 14.39722 0.81486 7.59551 6.48000 4.54738 1.29298 0.02217 0.42540 0.53133 -0.12607 0.03760 -0.30206 -28.44134 -28.51645 -1.95426 -2.25028 -7.87311 -4.55243 5.59449 1.30052 8.80988 24.24730 0.10719 -2.39424 3.12621 3.88718 0.09199 -4.16157 6.60893 5.13729 0.29076 2.71027 2.31222 1.62262 0.46137 0.00791 0.15179 0.18959 -0.04498 0.01342 -0.10778 -10.14858 -10.17538 -0.69733 -0.80296 -7.35987 -4.25567 5.22979 1.21574 8.23558 22.66666 0.10020 -2.23816 2.92242 3.63378 0.08600 -3.89029 6.17811 4.80240 0.27181 2.53359 2.16149 1.51684 0.43129 0.00740 0.14190 0.17723 -0.04205 0.01254 -0.10076 -9.48701 -9.51206 -0.65187 -0.75061 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 0.096374 -0.020883 0.236232 0.073982 0.322408 0.159705 -0.002195 -0.002612 -0.000083 -0.004050 -0.000794 -0.002437 0.002513 -0.004254 -0.002087 0.008613 0.003282 0.003307 0.002422 0.000898 -0.002012 0.001159 0.000222 0.000610 0.000773 0.004024 -0.002693 0.002543 0.001186 -0.069719 0.016827 -0.175295 -0.061488 -0.267773 -0.122477 0.001052 -0.001445 -0.001370 -0.001957 -0.003258 -0.000345 -0.001192 -0.001554 0.001475 -0.020678 0.005177 -0.002937 -0.001856 0.000992 0.001466 -0.000125 -0.000170 0.000200 0.000636 -0.021814 0.013800 -0.000402 0.001053 -0.026655 0.004056 -0.060937 -0.012494 -0.054634 -0.037228 0.001144 0.004056 0.001454 0.006007 0.004052 0.002782 -0.001321 0.005807 0.000612 0.012065 -0.008459 -0.000371 -0.000566 -0.001891 0.000546 -0.001034 -0.000052 -0.000810 -0.001409 0.017790 -0.011106 -0.002141 -0.002239 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 0.015000 -0.004922 0.010990 0.014316 0.048368 0.013792 0.000429 -0.001697 -0.002824 0.000200 -0.000360 -0.002760 -0.003009 -0.001204 -0.003242 0.004578 -0.004043 0.002313 -0.001509 -0.001481 -0.002065 -0.001335 -0.000874 -0.001220 -0.002599 0.005402 -0.010640 -0.002353 0.002452 0.101451 -0.021286 0.208627 0.084039 0.369721 0.163902 -0.002395 -0.005453 -0.005092 -0.001637 -0.003824 -0.006655 -0.005416 -0.003450 -0.002819 0.030184 -0.011958 0.004309 0.004120 -0.000801 -0.001294 0.001163 0.001076 0.000479 0.001748 -0.009351 0.005148 0.000323 0.000800 0.004848 -0.004914 0.002378 0.011184 0.031414 0.003726 -0.001719 0.002675 0.002743 0.002971 0.000674 0.003933 0.002168 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48.494231 0.324377e+07 6.511050 14.992247 0.200000e+01 0.301030 0.693147 0.107958e+09 8.033256 18.497255 0.164226e+07 6.215441 14.311582 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4622 1.8726 -1.1058 2.2233 -76.2443 -85.7854 -83.1677 0.4899 -9.0111 3.3260 5.4881 -4.0529 -1.4352 0.4899 -9.0111 3.3260 -5.9553 30.4306 -6.6262 -26.2204 5.2478 -20.7070 1.9513 21.1925 -22.5681 8.7736 -1605.0577 -1052.8599 -799.4230 4.9986 -75.3492 8.8228 34.6379 -27.1506 44.2885 -416.1182 -384.0982 -307.7264 -9.1756 -33.0673 8.6178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -652.6952259 0.757602 0. 0.750041 4.196E-9 9.361E-6 0.2366805 0.2533028 -652.4419232 -652.440979 -652.5043329 -0.3271291,-1.7616471,2.0887762,3.8839221,-6.6469664,-1.2291947 C01 [X(C8H15B1N3O2)] -0.6625264 -0.0124482 -0.5709967 0.6056359 0.2267995 0.1617931 0.249867 0.1581182 0.1714799 0.2593693 0.2159112 0.3730894 0.1947725 0.1562473 0.2116942 0.010759 0.1830799 0.2467573 -0.0876834 0.140481 0.5960382 -0.7666285 -0.2296939 -0.1909213 -0.0817465 -0.2272918 -0.1597991 0.4187505 -0.0519077 -0.6058812 -0.2045926 -0.0737814 -0.2423266 0.0585578 -0.3736264 -0.1744204 0.1433411 -0.0814909 -0.6789396 -0.2377477 0.072801 0.397797 -0.1743359 -0.1720726 -0.1672696 -0.3502629 -0.2597683 -0.5316775 0.1143787 -0.0063663 -0.1317 0.0259082 -0.1507673 0.1664482 -0.1576207 0.108492 0.1974535 0.0419308 -0.0168027 0.0127216 0.0006392 0.1316242 -0.0198533 0.0186999 -0.0138389 0.092871 0.250873 -0.0337034 -0.1414565 -0.0786052 0.2122571 0.0742746 -0.3091659 0.042265 0.4858265 0.0472999 0.0460189 -0.0908209 0.0426613 0.0427226 0.0294682 0.0326801 0.0056494 -0.0440437 0.0634822 -0.0287929 0.0161758 0.0614406 -0.0387729 -0.0588251 0.0416299 0.0056076 0.0409684 -0.0740602 -0.0385012 0.0655753 -0.0680206 0.0630063 -0.0023906 -0.0141082 -0.0339165 0.0563988 0.2679188 -0.117208 -0.3062217 -0.0316943 0.2003237 0.0180682 -0.1352013 0.0381124 0.3671061 0.0369323 0.0114292 0.0925223 -0.0444681 -0.03026 0.0810792 0.0263563 -0.0116621 -0.0026635 -0.0300592 0.072338 0.0654232 0.0441451 0.0382679 0.0172269 -0.0599838 0.061392 0.0191646 0.0656831 -0.0539391 -0.0524359 -0.0091433 0.0626759 -0.0606766 0.0159209 -0.0491283 -0.0049717 0.0475462 0.1214691 0.023375 0.0503531 -0.218159 0.0793519 -0.0276366 0.062711 0.0155747 -0.3604895 -0.1348939 -0.0402531 -0.1175029 -0.1864704 -0.052573 -0.0835129 -0.0427661 0.0263407 0.0382423 -0.028896 0.0157228 -0.0227191 0.138699 -0.0046454 0.0084832 -0.0099676 -0.0119422 1.1586053 0.3233919 -0.3755548 0.3885152 0.6911942 0.0581791 0.2777228 0.2633954 1.4933321 -0.6047078 -0.1292039 -0.1634779 -0.2060649 -0.4616595 -0.2725259 -0.3634853 -0.308503 -1.311932 -0.877302 -0.1338683 0.3609142 -0.139844 -0.5308195 0.135203 0.0411002 0.0227559 -0.7390564 0.4645328 0.0864145 0.2966753 0.1096168 0.2708569 0.1427975 0.2126622 0.1203632 0.525548 -0.0587362 0.0296947 -0.0782023 0.0630828 -0.0011536 -0.0077575 0.0287898 -0.0495752 0.0393101 0.0401175 -0.0200141 0.0595639 -0.0146158 0.0729854 0.0082842 -0.0132584 -0.0220992 -0.105319 0.0214274 -0.0177935 -0.0362093 -0.0419924 0.0112299 -0.0704231 0.0094591 0.0086798 0.0672511 -0.2636191 -0.0154414 0.0245474 -0.0050073 -0.0507284 -0.0201319 0.1294395 -0.0049904 -0.117777 -0.0871747 0.0201414 0.0711493 -0.0226189 -0.0687994 -0.0973234 -0.0269024 -0.0952364 -0.286106 0.0883538 -0.0308334 -0.0072782 -0.0036183 0.1406731 -0.0386045 0.0197525 -0.0187597 -0.0005034 0.0173849 -0.057012 -0.018792 -0.0435487 0.0928663 -0.0213988 -0.0553357 -0.0422056 0.0445399 142.5916564|20.9411294|103.8933994|0.0478887|5.8014412|134.0020974 -0.000005874 0.000004241 0.000003632 -0.000004184 0.000002767 0.000016517 -0.000020022 0.000000868 -0.000014092 0.000018627 0.000002209 -0.000014526 -0.000005822 -0.000015597 0.000008186 -0.000007260 -0.000011339 -0.000023493 0.000000220 -0.000000616 -0.000001005 0.000006305 -0.000003782 0.000004033 -0.000001228 -0.000001420 0.000001966 0.000004671 0.000001403 0.000004493 -0.000000208 -0.000000844 0.000001310 0.000004999 0.000008535 0.000009401 -0.000000620 0.000002973 -0.000008729 -0.000004288 0.000001087 0.000000576 -0.000000211 -0.000000673 -0.000003691 -0.000017966 -0.000001807 0.000004611 0.000015184 -0.000007368 -0.000026955 -0.000002648 -0.000001070 0.000003875 -0.000021739 0.000011962 0.000007354 0.000033681 0.000003708 0.000007897 0.000002279 -0.000008314 -0.000001683 -0.000013948 0.000002192 -0.000001590 0.000001156 0.000001284 0.000000397 -0.000001508 0.000002107 0.000004562 -0.000000855 -0.000003414 0.000001705 0.000011569 0.000013828 0.000001723 0.000002471 0.000001289 0.000008335 -0.000004144 -0.000002890 -0.000012007 0.000011360 -0.000001318 0.000017199 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:-.2871,.8328,-.0476;-2.3148,.1567,-.6415;-1.6006,.704,.3758;-1.5778,-.0993,-1.6777;-.3366,.315,-1.3194;.8881,1.4178,.6896;-3.3839,-.0358,-.5862;-2.1279,1.2607,1.5963;-1.5273,.9269,2.4529;-2.108,2.3589,1.5412;-3.1643,.9246,1.7251;.7519,.2793,-2.2594;1.0227,1.2995,-2.573;1.631,-.1985,-1.8049;.4221,-.2997,-3.1292;1.1194,4.5972,-1.679;.0349,4.1793,-1.0251;-.0765,4.3136,.0526;-1.1273,3.5209,-1.673;-.929,3.2647,-2.9698;-2.1527,3.2499,-1.094;-1.9993,2.6524,-3.675;-2.9302,3.221,-3.5399;-1.7057,2.6519,-4.7308;-2.1505,1.6219,-3.3222;1.9698,1.4495,.1494;.7291,1.8545,1.8074;1.2177,4.4582,-2.758;1.9411,5.083,-1.1484; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C8H15BN3O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:-.2871,.8328,-.0476;-2.3148,.1567,-.6415;-1.6006,.704,.3758;-1.5778,-.0993,-1.6777;-.3366,.315,-1.3194;.8881,1.4178,.6896;-3.3839,-.0358,-.5862;-2.1279,1.2607,1.5963;-1.5273,.9269,2.4529;-2.108,2.3589,1.5412;-3.1643,.9245,1.7251;.7519,.2793,-2.2594;1.0227,1.2995,-2.573;1.631,-.1985,-1.8049;.4221,-.2997,-3.1292;1.1194,4.5972,-1.679;.0349,4.1793,-1.0251;-.0765,4.3136,.0526;-1.1273,3.5209,-1.673;-.929,3.2647,-2.9698;-2.1527,3.2499,-1.094;-1.9993,2.6524,-3.675;-2.9302,3.221,-3.5399;-1.7057,2.6519,-4.7308;-2.1505,1.6219,-3.3222;1.9698,1.4495,.1494;.7291,1.8545,1.8074;1.2177,4.4582,-2.758;1.9411,5.083,-1.1484; chk=1tay_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 14 14 14 11 1 12 1 1 1 12 1 1 1 12 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 644 A 644 969 729 53 52 949.5211551027 29 29 29 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 -0.0227485862 0.000000 2.218435 0.000000 1.386043 1.358128 0.000000 2.278612 1.297138 2.205179 0.000000 1.374030 2.097101 2.150000 1.356681 0.000000 1.505530 3.690582 2.607917 3.739813 2.598441 0.000000 3.261150 1.087736 2.157115 2.111326 3.153858 4.689405 0.000000 2.504785 2.502229 1.441349 3.587649 3.550194 3.153196 2.832247 0.000000 2.792790 3.284592 2.090312 4.256503 4.002791 3.030594 3.689151 1.098111 0.000000 2.858175 3.107534 2.086761 4.084840 3.936812 3.253785 3.448023 1.099843 1.794149 0.000000 3.380705 2.629051 2.077125 3.891602 4.199530 4.211527 2.512496 1.097120 1.791420 1.790838 0.000000 2.505606 3.469499 3.557939 2.430864 1.438697 3.164100 4.472597 4.911486 5.274521 5.191231 5.623995 0.000000 2.882870 4.021878 3.991435 3.085557 2.094887 3.267499 5.014858 5.225939 5.648121 5.277346 6.012071 1.101122 0.000000 2.798313 4.129066 4.001607 3.212848 2.090672 3.063760 5.163472 5.275044 5.419443 5.631758 6.059427 1.098985 1.789968 0.000000 3.358846 3.726646 4.169388 2.479227 2.056470 4.213095 4.585051 5.591729 6.038635 5.939929 6.158364 1.095661 1.796501 1.796006 0.000000 4.337103 5.708597 5.174723 5.415931 4.537255 3.971408 6.552809 5.692543 6.127742 5.078967 6.589887 4.372213 3.418094 4.824503 5.154480 0.000000 3.501146 4.674263 4.088368 4.618748 3.893221 3.360601 5.444959 4.479664 5.011484 3.806763 5.328359 4.153006 3.415377 4.724426 4.963677 1.333628 0.000000 3.488651 4.771976 3.931539 4.972149 4.235464 3.117972 5.501375 3.988987 4.397338 3.188094 4.880362 4.723095 4.145711 5.169591 5.626295 2.123444 1.091746 0.000000 3.251722 3.713710 3.515191 3.648129 3.320831 3.750495 4.350134 4.098547 4.889991 3.555744 4.736838 3.792492 3.219754 4.632389 4.372380 2.491231 1.484521 2.170355 0.000000 3.855567 4.123229 4.266304 3.661591 3.431574 4.483682 4.754143 5.128593 5.935395 4.749706 5.702195 3.498952 2.797947 4.461415 3.815207 2.763598 2.355202 3.310837 1.336597 0.000000 3.227703 3.130328 2.991167 3.448035 3.458747 3.972889 3.545421 3.345955 4.285796 2.782144 3.791858 4.315048 4.009332 5.168493 4.834419 3.586659 2.377750 2.599385 1.208364 2.239703 0.000000 4.404606 3.940833 4.512686 3.426216 3.711741 5.376816 4.322578 5.453415 6.383665 5.225601 5.788260 3.899279 3.489548 4.980351 3.856927 4.182362 3.672941 4.511260 2.349964 1.420466 2.653688 0.000000 4.988600 4.262543 4.841111 4.039979 4.483594 5.976575 4.420080 5.555836 6.568490 5.218968 5.748845 4.883769 4.500293 5.958867 4.878719 4.664428 4.004294 4.716378 2.612656 2.081367 2.566729 1.099176 0.000000 5.220521 4.828987 5.466505 4.111791 4.355842 6.134393 5.217076 6.491949 7.390047 6.291730 6.840306 4.216226 3.732175 5.274402 3.975476 4.591173 4.369699 5.319439 3.231031 2.019909 3.712640 1.095849 1.800393 0.000000 3.849431 3.059397 3.849714 2.448472 3.001611 5.036755 3.428573 4.931775 5.850063 4.919154 5.195134 3.369872 3.276350 4.462746 3.216856 4.716457 4.073383 4.789189 2.715300 2.077316 2.759608 1.099699 1.792310 1.800788 0.000000 2.347934 4.544774 3.654418 4.280535 2.960439 1.209545 5.604477 4.349741 4.220108 4.403709 5.396047 2.942029 2.886409 2.578732 4.025510 3.738251 3.546193 3.521380 4.147794 4.629010 4.667230 5.641550 6.384397 6.226725 5.390680 0.000000 2.348944 4.259672 2.966556 4.613594 3.644521 1.210581 5.120503 2.925661 2.523609 2.893813 4.003724 4.361320 4.425184 4.251666 5.394913 4.453072 3.729571 3.126605 4.282090 5.249698 4.320880 6.175528 6.622087 7.022250 5.887200 2.110055 0.000000 4.770142 5.954910 5.644254 5.454633 4.653162 4.608502 6.788824 6.354285 6.867232 5.826695 7.196305 4.234264 3.170143 4.771158 4.838221 1.092309 2.116546 3.097591 2.748587 2.465261 3.948212 3.801392 4.398604 3.962462 4.439367 4.251042 5.278341 0.000000 4.923462 6.529727 5.834557 6.286402 5.286850 4.233241 7.407688 6.220922 6.501723 5.572195 7.184313 5.071876 4.145794 5.331097 5.933278 1.092074 2.113200 2.470780 3.482848 3.854940 4.485745 5.274208 5.737266 5.660614 5.783210 3.858434 4.541896 1.871975 0.000000 C8H15BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.9155 AuxInfo=1/0/N:8,12,2,1,6,4,3,5;16,22,17,19,21,20/CRV:3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:29nC3C3NN2NBHCHHHCHHHC3C3HC3OO1CHHHHHHH/rB:;s1s2;s2;s1s4;s1;s2;s3;s8;s8;s8;s5;s12;s12;s12;;s16;s17;s17;s19;s19;s20;s22;s22;s22;s6;s6;s16;s16;/rC:1.3494,-.5789,.707;1.976,1.0947,-.6074;2.0073,-.256,-.4694;1.3752,1.6766,.3841;.9881,.6558,1.1896;1.0761,-1.9391,1.2916;2.4038,1.6193,-1.4589;2.4415,-1.2127,-1.4562;3.0742,-1.9775,-.9867;1.5658,-1.694,-1.9158;3.0156,-.6915,-2.2324;.1959,.9044,2.3645;-.8344,.5451,2.2166;.6312,.3895,3.2323;.1888,1.9861,2.5389;-2.8328,-1.7246,.6233;-1.8682,-1.5441,-.2797;-1.2943,-2.3795,-.6855;-1.488,-.2234,-.8411;-2.1213,.7973,-.255;-.6944,-.0811,-1.7411;-1.8322,2.0992,-.7442;-1.9689,2.1449,-1.8339;-2.5371,2.774,-.2455;-.7981,2.3802,-.4974;.4754,-2.0242,2.338;1.4545,-2.9255,.7005;-3.4009,-.8802,1.0202;-3.0733,-2.7231,.9943; 0.8677592 0.5863183 0.5489356 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= 724 724 724 724 724 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -653.077946742854 -653.160589460699 -0.082642717846 -653.416007832001 -0.255418371302 -653.416686304689 -0.000678472688 -653.416741514044 -0.000055209355 -653.416755334215 -0.000013820170 -653.416756140556 -0.000000806341 -653.416756413419 -0.000000272863 -653.416756470895 -0.000000057476 -653.416756495118 -0.000000024223 -653.416756501875 -0.000000006758 -653.416756502887 -0.000000001011 -653.416756503105 -0.000000000219 -653.416756503183 -0.000000000078 -653.416756503 14 0.7582 6.500606019010e+02 -3.422253077455e+03 1.169277312534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571785376 LenY= 1571253206 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. 0.7582 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 C C N N N B H C H H H C H H H C C H C O O C H H H H H H H 13 13 14 14 14 11 1 13 1 1 1 13 1 1 1 13 13 1 13 17 17 13 1 1 1 1 1 1 1 -0.02618 -0.00657 0.02253 0.00401 0.03642 0.01052 0.00004 -0.00387 0.00189 0.00246 0.00006 -0.00710 0.00436 0.00328 0.00019 0.00232 0.00602 0.00098 0.00079 0.00009 -0.00038 0.00041 -0.00003 0.00001 -0.00008 -0.00692 -0.00699 -0.00043 -0.00051 -29.42802 -7.38548 7.27926 1.29691 11.76870 15.09427 0.19847 -4.35230 8.43762 10.98993 0.26156 -7.98062 19.49631 14.67185 0.84774 2.61218 6.76672 4.40202 0.88884 -0.05252 0.22757 0.46288 -0.14501 0.03818 -0.33537 -30.92444 -31.22333 -1.92363 -2.26637 -10.50065 -2.63532 2.59742 0.46277 4.19937 5.38601 0.07082 -1.55301 3.01075 3.92148 0.09333 -2.84768 6.95677 5.23528 0.30249 0.93209 2.41453 1.57075 0.31716 -0.01874 0.08120 0.16517 -0.05174 0.01362 -0.11967 -11.03461 -11.14126 -0.68640 -0.80870 -9.81613 -2.46353 2.42810 0.43260 3.92562 5.03491 0.06620 -1.45177 2.81449 3.66584 0.08725 -2.66205 6.50327 4.89400 0.28278 0.87133 2.25713 1.46836 0.29649 -0.01752 0.07591 0.15440 -0.04837 0.01273 -0.11187 -10.31528 -10.41498 -0.64165 -0.75598 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 0.095781 -0.020720 0.247091 0.079704 0.342277 0.169477 -0.002133 -0.002620 -0.000067 -0.004175 -0.000772 -0.002517 0.002405 -0.004415 -0.002094 0.008410 0.002968 0.003275 0.002392 0.000771 -0.002140 0.001233 0.000241 0.000614 0.000914 0.004802 -0.001516 0.002554 0.001165 -0.069168 0.016579 -0.182837 -0.067044 -0.285130 -0.129595 0.000877 -0.001217 -0.001443 -0.001890 -0.003236 -0.000306 -0.001025 -0.001401 0.001457 -0.021830 0.005794 -0.002840 -0.001781 0.001162 0.001739 -0.000155 -0.000178 0.000202 0.000557 -0.022395 0.012672 -0.000473 0.001018 -0.026613 0.004141 -0.064254 -0.012660 -0.057147 -0.039883 0.001256 0.003837 0.001510 0.006065 0.004008 0.002823 -0.001379 0.005816 0.000637 0.013420 -0.008762 -0.000435 -0.000611 -0.001933 0.000401 -0.001078 -0.000063 -0.000815 -0.001471 0.017593 -0.011156 -0.002081 -0.002183 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 0.014916 -0.005096 0.011944 0.013908 0.051601 0.014767 0.000376 -0.001767 -0.002749 0.000209 -0.000367 -0.002645 -0.003088 -0.001145 -0.003246 0.004727 -0.004591 0.002161 -0.001479 -0.001389 -0.002059 -0.001263 -0.000860 -0.001208 -0.002590 0.005315 -0.010438 -0.002391 0.002490 0.099929 -0.021074 0.217641 0.089741 0.393314 0.173310 -0.002448 -0.005470 -0.005194 -0.001734 -0.003782 -0.006794 -0.005522 -0.003465 -0.002775 0.031774 -0.012918 0.004200 0.003990 -0.001027 -0.001433 0.001152 0.001083 0.000470 0.001678 -0.008266 0.006199 0.000414 0.000876 0.005137 -0.004739 0.002964 0.011906 0.033716 0.003754 -0.001634 0.002578 0.002670 0.002832 0.000655 0.003794 0.002118 0.003555 0.005121 0.005351 -0.001849 0.001905 -0.001439 -0.000870 -0.001898 -0.000981 -0.000820 -0.000428 -0.001892 -0.007389 0.017373 0.001441 -0.001299 -0.4899 0.211 0.8459 0.0437 0.975 -0.2179 0.8707 0.0698 0.4868 -0.0832 -0.0696 0.1528 -11.165 -9.346 20.511 -3.984 -3.335 7.319 -3.724 -3.117 6.842 1 C 13 0.8584 0.1338 0.4952 -0.4802 0.5489 0.6842 0.1803 0.8251 -0.5354 -0.0337 0.0151 0.0185 -4.518 2.03 2.488 -1.612 0.724 0.888 -1.507 0.677 0.83 2 C 13 -0.1718 0.9419 0.2886 -0.4241 -0.3351 0.8413 0.8892 0.0221 0.4571 -0.1841 -0.1752 0.3593 -7.101 -6.756 13.856 -2.534 -2.411 4.944 -2.369 -2.253 4.622 3 N 14 0.2692 0.7747 -0.5722 -0.4534 0.6261 0.6343 0.8497 0.0887 0.5198 -0.071 -0.0651 0.1361 -2.738 -2.509 5.247 -0.977 -0.895 1.872 -0.913 -0.837 1.75 4 N 14 -0.5036 -0.1816 0.8447 -0.1542 0.9809 0.1189 0.8501 0.0704 0.5219 -0.2989 -0.2892 0.588 -11.527 -11.152 22.679 -4.113 -3.979 8.092 -3.845 -3.72 7.565 5 N 14 -0.4638 0.3953 0.7929 0.1647 0.9178 -0.3613 0.8705 0.037 0.4908 -0.1394 -0.1284 0.2678 -23.866 -21.988 45.853 -8.516 -7.846 16.362 -7.961 -7.334 15.295 6 B 11 0.8666 0.1082 0.4871 -0.3384 0.8448 0.4144 -0.3667 -0.524 0.7688 -0.0035 -1.0E-4 0.0035 -1.847 -0.04 1.887 -0.659 -0.014 0.673 -0.616 -0.013 0.63 7 H 1 0.8745 0.0676 0.4803 0.0983 0.945 -0.3119 -0.4749 0.3199 0.8198 -0.0058 -0.0023 0.008 -0.773 -0.302 1.075 -0.276 -0.108 0.384 -0.258 -0.101 0.359 8 C 13 0.7874 0.1895 0.5866 0.0976 0.9013 -0.4221 -0.6087 0.3896 0.6912 -0.0046 -0.003 0.0076 -2.454 -1.596 4.05 -0.876 -0.569 1.445 -0.818 -0.532 1.351 9 H 1 0.925 -0.3029 0.2293 0.3536 0.9072 -0.2278 -0.139 0.2918 0.9463 -0.0047 -0.0025 0.0072 -2.493 -1.344 3.838 -0.89 -0.48 1.369 -0.832 -0.448 1.28 10 H 1 0.0498 0.9967 -0.0635 0.8752 -0.0129 0.4835 -0.4811 0.0797 0.873 -0.0033 -0.0029 0.0062 -1.758 -1.524 3.282 -0.627 -0.544 1.171 -0.587 -0.508 1.095 11 H 1 0.8279 0.0091 0.5607 0.2302 0.9062 -0.3547 -0.5114 0.4227 0.7482 -0.0071 -0.0025 0.0096 -0.959 -0.33 1.29 -0.342 -0.118 0.46 -0.32 -0.11 0.43 12 C 13 0.5872 0.0232 0.8091 0.3001 0.9221 -0.2442 0.7518 -0.3862 -0.5345 -0.0053 -0.0026 0.0079 -2.842 -1.382 4.224 -1.014 -0.493 1.507 -0.948 -0.461 1.409 13 H 1 0.9574 0.0175 0.2882 0.0878 0.9333 -0.3483 -0.2751 0.3588 0.892 -0.0055 -0.0028 0.0083 -2.924 -1.513 4.436 -1.043 -0.54 1.583 -0.975 -0.505 1.48 14 H 1 0.4456 0.7293 -0.5193 0.8059 -0.0742 0.5874 -0.3898 0.6802 0.6208 -0.0042 -0.0038 0.008 -2.226 -2.037 4.263 -0.794 -0.727 1.521 -0.743 -0.68 1.422 15 H 1 -0.0035 0.9896 -0.1438 0.7382 -0.0945 -0.6679 0.6745 0.1085 0.7302 -0.0226 -0.0209 0.0436 -3.036 -2.81 5.846 -1.083 -1.003 2.086 -1.013 -0.937 1.95 16 C 13 0.5477 0.1709 0.8191 0.2641 0.8936 -0.363 0.7939 -0.4151 -0.4443 -0.0178 0.0052 0.0126 -2.387 0.696 1.69 -0.852 0.248 0.603 -0.796 0.232 0.564 17 C 13 0.0604 0.8419 -0.5362 -0.6006 0.4597 0.6542 0.7973 0.2826 0.5334 -0.0039 -0.003 0.0069 -2.08 -1.575 3.655 -0.742 -0.562 1.304 -0.694 -0.525 1.219 18 H 1 -0.4936 0.2719 0.8261 0.3685 0.9258 -0.0846 0.7877 -0.2627 0.5572 -0.0035 -0.0022 0.0057 -0.466 -0.3 0.766 -0.166 -0.107 0.273 -0.155 -0.1 0.255 19 C 13 0.3846 0.3304 0.8619 0.6476 0.5688 -0.507 -0.6578 0.7532 0.0048 -0.0027 4.0E-4 0.0024 0.197 -0.026 -0.171 0.07 -0.009 -0.061 0.066 -0.009 -0.057 20 O 17 0.7919 0.4259 0.4376 -0.5758 0.282 0.7674 -0.2035 0.8597 -0.4686 -0.004 8.0E-4 0.0033 0.292 -0.056 -0.236 0.104 -0.02 -0.084 0.098 -0.019 -0.079 21 O 17 -0.1693 0.4153 0.8938 0.5996 0.7631 -0.241 0.7822 -0.4951 0.3782 -0.0018 -8.0E-4 0.0026 -0.235 -0.112 0.347 -0.084 -0.04 0.124 -0.078 -0.037 0.116 22 C 13 -0.5224 0.2582 0.8127 0.556 0.8257 0.095 0.6465 -0.5015 0.5749 -0.001 -9.0E-4 0.0019 -0.544 -0.454 0.998 -0.194 -0.162 0.356 -0.181 -0.152 0.333 23 H 1 -0.0831 0.2644 0.9608 0.6663 0.7317 -0.1437 0.741 -0.6283 0.2369 -0.001 -8.0E-4 0.0018 -0.519 -0.434 0.954 -0.185 -0.155 0.34 -0.173 -0.145 0.318 24 H 1 -0.083 0.4598 0.8841 0.7453 0.6176 -0.2513 0.6616 -0.6381 0.3939 -0.0026 -0.0018 0.0044 -1.394 -0.959 2.353 -0.497 -0.342 0.84 -0.465 -0.32 0.785 25 H 1 -0.1378 0.9797 0.1458 0.8855 0.0559 0.4613 -0.4438 -0.1927 0.8752 -0.0242 8.0E-4 0.0234 -12.934 0.443 12.491 -4.615 0.158 4.457 -4.314 0.148 4.167 26 H 1 -0.4148 -0.473 0.7773 0.8693 0.0465 0.4922 -0.269 0.8798 0.3918 -0.025 0.0014 0.0236 -13.357 0.766 12.592 -4.766 0.273 4.493 -4.456 0.255 4.2 27 H 1 -0.2929 -0.6023 0.7426 0.4031 0.6265 0.6671 0.867 -0.4947 -0.0593 -0.0034 -5.0E-4 0.0039 -1.821 -0.255 2.076 -0.65 -0.091 0.741 -0.608 -0.085 0.692 28 H 1 PT4679.600S 2025-06-19T22:04:51.000 -19.30026 -19.23691 -14.51412 -14.50089 -14.46771 -10.41782 -10.35886 -10.33626 -10.33565 -10.32968 -10.32297 -10.30464 -10.30368 -6.79227 -1.21756 -1.19233 -1.12348 -1.05581 -0.95842 -0.90046 -0.85616 -0.82241 -0.80619 -0.72489 -0.72257 -0.71776 -0.65659 -0.63694 -0.60650 -0.60225 -0.57870 -0.57534 -0.56895 -0.56182 -0.54437 -0.54079 -0.53376 -0.51277 -0.50541 -0.49084 -0.48837 -0.48552 -0.46287 -0.44567 -0.43398 -0.40845 -0.39269 -0.38961 -0.38282 -0.37555 -0.37022 -0.36319 -0.21181 0.01819 0.07880 0.11023 0.11546 0.12302 0.13288 0.14351 0.15221 0.15458 0.15835 0.16172 0.16863 0.17322 0.18186 0.18449 0.18909 0.19565 0.20279 0.20649 0.21362 0.21550 0.22421 0.23379 0.24158 0.24422 0.25266 0.26263 0.27034 0.27490 0.27891 0.28129 0.29674 0.31459 0.31884 0.32483 0.33433 0.33899 0.34176 0.35254 0.35515 0.36509 0.37183 0.38936 0.39584 0.39852 0.41014 0.41213 0.42096 0.42605 0.42680 0.44013 0.44788 0.45289 0.45507 0.46099 0.46461 0.47406 0.47690 0.48069 0.48731 0.49684 0.50173 0.51381 0.52093 0.52690 0.52973 0.53539 0.53781 0.54771 0.54972 0.55252 0.55806 0.56628 0.56886 0.57628 0.58367 0.59262 0.60056 0.60921 0.61090 0.62100 0.63336 0.64271 0.64406 0.64947 0.66409 0.67465 0.68270 0.68813 0.68884 0.69934 0.71020 0.71894 0.72886 0.73364 0.75061 0.75345 0.76248 0.77169 0.78549 0.79087 0.80283 0.80822 0.81652 0.81961 0.83037 0.83313 0.84341 0.86836 0.87623 0.88522 0.89957 0.90822 0.91140 0.93021 0.93426 0.94737 0.95383 0.95616 0.97238 0.98506 0.99482 1.00592 1.00699 1.02298 1.03071 1.03456 1.04420 1.04775 1.05693 1.06241 1.07987 1.08443 1.08951 1.09490 1.09917 1.10558 1.11253 1.12308 1.13059 1.13209 1.14208 1.15076 1.15782 1.16706 1.17324 1.18102 1.19123 1.20209 1.21344 1.21669 1.23205 1.23700 1.25170 1.25337 1.26700 1.28883 1.29894 1.30808 1.32153 1.33183 1.33465 1.35373 1.35806 1.36316 1.36475 1.37212 1.38781 1.39528 1.39806 1.42264 1.42643 1.44121 1.44730 1.46517 1.46891 1.47730 1.48883 1.49560 1.49764 1.50189 1.50381 1.51849 1.52501 1.52684 1.53408 1.55253 1.56158 1.56529 1.57779 1.58627 1.59416 1.60347 1.60546 1.61100 1.63084 1.63406 1.64075 1.65347 1.66123 1.66800 1.68298 1.69640 1.70613 1.72531 1.72801 1.73197 1.73954 1.75223 1.77052 1.77808 1.78626 1.81041 1.82135 1.84937 1.85946 1.86963 1.87883 1.88404 1.89859 1.91725 1.92711 1.94141 1.95600 1.96906 1.97713 1.99195 2.00817 2.01770 2.02535 2.06121 2.06323 2.08062 2.09875 2.10685 2.11947 2.12860 2.14100 2.16237 2.17308 2.18469 2.20008 2.20986 2.21764 2.24838 2.25290 2.26714 2.27663 2.30709 2.32254 2.33582 2.37012 2.38892 2.42548 2.43545 2.45330 2.46949 2.47521 2.49082 2.49930 2.50310 2.52039 2.52529 2.53634 2.54957 2.56225 2.61222 2.62119 2.62978 2.64777 2.65287 2.65394 2.66666 2.67236 2.69008 2.69492 2.71243 2.72175 2.73175 2.74902 2.77133 2.78378 2.79643 2.81324 2.81505 2.82161 2.84550 2.85594 2.85994 2.86577 2.87674 2.88306 2.89004 2.89752 2.92173 2.93145 2.93647 2.94286 2.95029 2.95798 2.97034 2.98690 2.98785 3.00121 3.01032 3.01442 3.01777 3.02258 3.03332 3.04887 3.05168 3.06267 3.07685 3.08878 3.09176 3.10698 3.11572 3.13089 3.14287 3.15138 3.15795 3.16499 3.17710 3.19185 3.20095 3.20464 3.20761 3.21618 3.22518 3.23344 3.24874 3.26376 3.26970 3.28250 3.29309 3.29554 3.31693 3.32584 3.33489 3.34550 3.35321 3.35715 3.37524 3.38558 3.39242 3.40854 3.40913 3.42303 3.42717 3.44441 3.44613 3.45018 3.46957 3.47507 3.48076 3.50396 3.51497 3.51991 3.52753 3.54433 3.55182 3.56281 3.56675 3.57008 3.57259 3.58186 3.58829 3.59590 3.60560 3.60969 3.62122 3.62335 3.63281 3.63522 3.65693 3.66294 3.67938 3.68375 3.68764 3.70957 3.73474 3.74088 3.74984 3.75766 3.77299 3.78206 3.79163 3.79989 3.80358 3.81652 3.85182 3.85807 3.86572 3.88213 3.88592 3.89926 3.90501 3.91151 3.92078 3.93525 3.94833 3.95421 3.96831 3.97616 3.98276 3.99536 3.99900 4.00986 4.01141 4.02149 4.03192 4.03740 4.04339 4.04884 4.07534 4.08944 4.09436 4.09771 4.11008 4.11882 4.12295 4.13252 4.13765 4.14074 4.15732 4.16377 4.17332 4.18576 4.19065 4.20015 4.20595 4.22467 4.23403 4.24853 4.25258 4.25826 4.28361 4.29495 4.30789 4.32412 4.32703 4.32998 4.34240 4.35511 4.37732 4.40049 4.41066 4.42327 4.43006 4.43975 4.45021 4.45796 4.48477 4.50718 4.52358 4.53894 4.56998 4.57855 4.59806 4.60470 4.61675 4.64054 4.66527 4.67360 4.70622 4.71193 4.73331 4.73778 4.75101 4.76072 4.77789 4.78469 4.79068 4.80123 4.83012 4.84042 4.86424 4.86930 4.90057 4.92239 4.94171 4.95508 4.96823 4.98898 4.99812 5.00438 5.00815 5.03529 5.04650 5.06278 5.08233 5.09075 5.10553 5.12001 5.13339 5.14362 5.14549 5.15294 5.18291 5.18892 5.19130 5.19888 5.21070 5.21936 5.25263 5.26031 5.26351 5.27272 5.27818 5.29343 5.30026 5.31995 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-653.4167565 S2=0.758168 S2-1=0. 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