Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 8-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 47 48 242 (5D, 7F) def2SVP 69 69 C1[X(C8H12BN2O2)] C1[X(C8H12BN2O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 166.90879999999999 0 2 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:1.5271,-.9441,-.5413;2.5599,-1.6618,.0169;3.76,.2251,.3741;2.7658,1.0015,-.1744;.5975,-1.4014,-.8781;2.4642,-2.7491,.0912;4.6692,.7123,.7397;2.8434,2.0844,-.2664;1.6075,.4276,-.651;3.6928,-1.1117,.485;.4575,1.2293,-1.1023;.6796,2.3997,-1.302;-.3508,.6291,-1.7636;-.4177,1.4049,.8199;.0264,.5007,1.2448;-1.7261,1.354,.4337;-2.2876,2.2479,.1544;.0456,2.3592,1.0778;-2.3881,.0493,.2581;-3.6909,.1867,-.0159;-1.8345,-1.0239,.3347;-4.4191,-1.0122,-.2152;-4.0069,-1.5847,-1.059;-4.3856,-1.6457,.6832;-5.4512,-.7135,-.429; /usr/local/CompChem/Gaussian/g16/g16 Output=pyrazine_BH2_COOMe_TS.log chk=pyrazine_BH2_COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 0 1 1 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 14 14 16 16 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 18 17 19 20 21 22 23 24 25 1.376 1.0894 1.3784 1.094 1.3436 1.3755 1.0943 1.3431 1.0895 1.3778 1.4727 1.2079 1.2045 2.1194 1.0932 1.3651 1.0917 1.092 1.4736 1.3383 1.21 1.4168 1.0998 1.0998 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 11 11 11 15 15 16 14 14 17 16 16 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 15 16 18 16 18 18 17 19 19 20 21 21 22 23 24 25 24 25 25 123.1558 120.5022 116.2915 118.7056 124.1032 117.1911 118.8479 123.9562 117.1945 122.8971 120.6983 116.4027 115.8475 121.37 122.397 114.8923 115.7529 114.8962 95.1397 121.0329 98.371 105.1942 96.6737 97.8203 96.3965 117.935 117.3052 120.4068 122.3251 119.8209 117.6009 111.7653 124.902 123.3283 116.2463 110.8428 110.9087 106.3196 108.3853 110.2005 110.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 9 9 12 12 12 13 13 13 11 11 15 15 18 18 14 14 17 17 16 21 19 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 19 19 20 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 22 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 15 16 18 15 16 18 15 16 18 17 19 17 19 17 19 20 21 20 21 22 22 23 24 25 2.5634 -177.3536 179.8828 -0.0343 0.062 -172.9738 177.5589 4.5231 0.0812 -179.8369 0.286 179.7587 -179.2639 0.2088 -0.1678 -179.7245 -0.1432 172.8141 179.3625 -7.6802 -172.2078 -23.4584 85.9229 15.2175 163.9669 -86.6518 -24.9509 -144.4338 93.5955 -141.963 98.5541 -23.4165 92.592 -26.8909 -148.8615 -88.321 85.759 169.8141 -16.1059 13.8593 -172.0607 174.9763 -5.7592 -10.6677 168.5967 179.4519 0.1739 -60.0428 60.4034 -179.8096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 255 A 242 A 409 255 746.1418455783 25 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. saddle point Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04639 0.00137 0.00222 0.00657 0.00706 0.01081 0.01413 0.01606 0.01794 0.01945 0.01996 0.02150 0.02664 0.02786 0.02986 0.03510 0.03624 0.03778 0.04037 0.04389 0.05155 0.06023 0.06775 0.06958 0.07153 0.08200 0.08438 0.09950 0.11097 0.11809 0.12052 0.12603 0.13075 0.13308 0.16116 0.17815 0.18937 0.19036 0.19805 0.20736 0.21256 0.22226 0.22386 0.23942 0.24343 0.25663 0.26222 0.29853 0.30485 0.34517 0.34568 0.35624 0.35973 0.36149 0.36162 0.36675 0.36757 0.37362 0.37581 0.38685 0.40290 0.42695 0.42762 0.46733 0.49270 0.49932 0.53221 0.56228 0.89423 4.648876180e-10 -1.29855966e-08 Linear search 1 2 0.00052325 0.00000009 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.60501 2.05907 2.59435 2.06711 2.53376 2.60346 2.06773 2.53348 2.05878 2.59278 2.80215 2.28394 2.27664 3.98138 2.06689 2.59750 2.06404 2.06341 2.77468 2.53228 2.29091 2.67553 2.07870 2.07861 2.07057 2.15036 2.10118 2.03048 2.07350 2.16256 2.04713 2.07673 2.15921 2.04722 2.14535 2.10558 2.03222 2.02796 2.11495 2.13391 2.00987 2.00795 1.99560 1.67421 2.11058 1.74281 1.83672 1.69009 1.74192 1.70748 2.05011 2.03942 2.08961 2.13315 2.09222 2.05243 1.95445 2.18135 2.14730 2.02876 1.93569 1.93676 1.85596 1.89070 1.92257 1.92241 0.05228 -3.08650 3.14007 0.00129 -0.00226 -3.02545 3.08911 0.06591 0.00250 -3.13632 0.00525 3.13805 -3.12822 0.00458 -0.00540 -3.13900 -0.00047 3.02132 3.13288 -0.12851 -3.00511 -0.44794 1.46651 0.26216 2.81933 -1.54940 -0.37268 -2.45794 1.69383 -2.41029 1.78763 -0.34378 1.67354 -0.41172 -2.54313 -1.56571 1.46178 2.91878 -0.33691 0.26594 -2.98975 3.05434 -0.10141 -0.19615 2.93128 3.12960 0.00184 -1.04802 1.05437 -3.13822 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00014 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00010 0.00014 -0.00024 0.00000 0.00002 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00008 0.00001 0.00001 -0.00003 -0.00008 -0.00009 -0.00014 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00000 0.00006 -0.00006 -0.00010 -0.00000 -0.00012 -0.00016 -0.00006 0.00042 0.00042 0.00043 0.00042 0.00042 0.00042 0.00044 0.00044 0.00044 0.00003 -0.00000 -0.00001 -0.00004 -0.00010 -0.00013 0.00008 0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00014 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00010 0.00014 -0.00024 0.00000 0.00002 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00008 0.00001 0.00001 -0.00003 -0.00008 -0.00009 -0.00014 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00000 0.00006 -0.00006 -0.00010 -0.00000 -0.00012 -0.00016 -0.00006 0.00042 0.00042 0.00043 0.00042 0.00042 0.00042 0.00044 0.00044 0.00044 0.00003 -0.00000 -0.00001 -0.00004 -0.00010 -0.00013 0.00008 0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 2.60501 2.05907 2.59436 2.06711 2.53376 2.60345 2.06773 2.53349 2.05878 2.59280 2.80214 2.28394 2.27665 3.98152 2.06689 2.59748 2.06404 2.06341 2.77468 2.53227 2.29091 2.67554 2.07870 2.07861 2.07057 2.15036 2.10118 2.03048 2.07349 2.16257 2.04712 2.07673 2.15921 2.04722 2.14535 2.10559 2.03222 2.02796 2.11497 2.13390 2.00986 2.00797 1.99561 1.67417 2.11054 1.74277 1.83682 1.69023 1.74168 1.70748 2.05013 2.03940 2.08967 2.13314 2.09224 2.05241 1.95445 2.18135 2.14730 2.02876 1.93569 1.93675 1.85596 1.89071 1.92257 1.92242 0.05235 -3.08643 3.14007 0.00130 -0.00229 -3.02554 3.08902 0.06577 0.00250 -3.13631 0.00526 3.13804 -3.12821 0.00457 -0.00541 -3.13901 -0.00045 3.02141 3.13289 -0.12845 -3.00517 -0.44804 1.46651 0.26204 2.81917 -1.54947 -0.37226 -2.45752 1.69426 -2.40988 1.78805 -0.34336 1.67399 -0.41127 -2.54268 -1.56568 1.46178 2.91878 -0.33695 0.26584 -2.98989 3.05442 -0.10135 -0.19610 2.93131 3.12957 0.00184 -1.04808 1.05431 -3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001664 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.260351e-09 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 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 14 14 16 16 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 18 17 19 20 21 22 23 24 25 1.3785 1.0896 1.3729 1.0939 1.3408 1.3777 1.0942 1.3407 1.0895 1.372 1.4828 1.2086 1.2047 2.1069 1.0937 1.3745 1.0922 1.0919 1.4683 1.34 1.2123 1.4158 1.1 1.1 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 11 11 11 15 15 16 14 14 17 16 16 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 15 16 18 16 18 18 17 19 19 20 21 21 22 23 24 25 24 25 25 123.2064 120.3889 116.3379 118.8027 123.9054 117.2917 118.9881 123.7134 117.297 122.9195 120.6411 116.4376 116.1934 121.1776 122.264 115.157 115.0471 114.3397 95.925 120.9275 99.8555 105.2364 96.8349 99.8045 97.8314 117.4626 116.8504 119.7259 122.2202 119.8756 117.5954 111.9815 124.9821 123.0312 116.2393 110.907 110.9679 106.3389 108.3294 110.1552 110.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 9 9 12 12 12 13 13 13 11 11 15 15 18 18 14 14 17 17 16 21 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 19 19 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 15 16 18 15 16 18 15 16 18 17 19 17 19 17 19 20 21 20 21 22 22 23 24 2.9953 -176.8436 179.9126 0.0738 -0.1294 -173.3458 176.9927 3.7764 0.143 -179.6981 0.3008 179.797 -179.234 0.2623 -0.3095 -179.8515 -0.0268 173.1091 179.5009 -7.3631 -172.1803 -25.6652 84.025 15.0204 161.5355 -88.7743 -21.3532 -140.8298 97.0493 -138.0996 102.4238 -19.697 95.887 -23.5896 -145.7104 -89.7086 83.7539 167.2341 -19.3035 15.2372 -171.3003 175.0008 -5.8103 -11.2387 167.9502 179.313 0.1056 -60.047 60.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0154931120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.90879999999999 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2.587455 2.380460 3.305645 3.943757 1.212296 2.244180 0.000000 5.857265 6.891653 8.245578 7.444401 4.940923 6.942567 9.265194 7.914492 6.183123 8.045504 5.463187 6.310352 4.687535 4.793382 4.921738 3.640425 3.911743 5.741017 2.340485 1.415832 2.639021 0.000000 5.501388 6.537435 8.046255 7.274868 4.490490 6.521117 9.106240 7.813211 5.945448 7.767879 5.295602 6.219709 4.363311 5.038528 5.105502 4.004776 4.368251 6.045211 2.651639 2.079932 2.637954 1.100002 0.000000 5.950870 6.818990 8.283323 7.628623 5.066390 6.757940 9.289648 8.183951 6.426054 7.964705 5.913779 6.839289 5.261454 5.011784 4.934970 4.014565 4.456164 5.984111 2.655106 2.080639 2.644775 1.099954 1.783512 0.000000 6.895586 7.966478 9.261552 8.398478 5.979966 8.030535 10.269954 8.796934 7.140721 9.111398 6.294530 7.034777 5.486473 5.610227 5.858445 4.346520 4.374798 6.475574 3.231726 2.019400 3.706762 1.095701 1.800320 1.800182 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:-1.4773,-.9156,.5233;-2.4904,-1.6734,-.0243;-3.7623,.1675,-.3663;-2.7886,.9788,.1739;-.5236,-1.3353,.8419;-2.3556,-2.7561,-.1022;-4.6923,.6206,-.7228;-2.9026,2.0581,.2685;-1.6113,.4461,.6352;-3.645,-1.1634,-.4767;-.481,1.2944,1.0844;-.7593,2.4532,1.2852;.3255,.7229,1.7731;.4287,1.4647,-.8083;-.0309,.5778,-1.2539;1.7504,1.3773,-.4414;2.3423,2.2577,-.1829;.0075,2.4325,-1.0893;2.3704,.0603,-.2487;3.6836,.1557,.0005;1.7809,-.9982,-.2902;4.37,-1.0636,.2163;3.9526,-1.6015,1.0803;4.2982,-1.7171,-.6655;5.4163,-.799,.4058; 1.9227287 0.3745234 0.3344436 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 0.8014 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. 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. 7535 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= 75 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 2.37D-14 1.28D-09 XBig12= 2.13D-01 1.12D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.37D-14 1.28D-09 XBig12= 4.24D-02 6.22D-02. 72 vectors produced by pass 2 Test12= 2.37D-14 1.28D-09 XBig12= 1.80D-03 6.58D-03. 72 vectors produced by pass 3 Test12= 2.37D-14 1.28D-09 XBig12= 3.18D-05 9.36D-04. 72 vectors produced by pass 4 Test12= 2.37D-14 1.28D-09 XBig12= 3.94D-07 9.18D-05. 72 vectors produced by pass 5 Test12= 2.37D-14 1.28D-09 XBig12= 4.05D-09 6.16D-06. 72 vectors produced by pass 6 Test12= 2.37D-14 1.28D-09 XBig12= 4.21D-11 6.12D-07. 52 vectors produced by pass 7 Test12= 2.37D-14 1.28D-09 XBig12= 3.56D-13 5.67D-08. 10 vectors produced by pass 8 Test12= 2.37D-14 1.28D-09 XBig12= 2.68D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 566 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 227.450 29.346 149.740 9.759 2.651 94.617 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 C C C C H H H H N N B H H C H C H H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.04208 -0.03590 -0.03626 0.04231 -0.00385 0.00104 0.00111 -0.00376 -0.00238 0.09165 0.05623 -0.00413 -0.00226 -0.04395 0.00455 0.05962 -0.00482 0.00348 -0.01747 0.00353 0.01747 -0.00092 0.00050 0.00051 0.00000 47.31132 -40.36045 -40.76322 47.56873 -17.21124 4.64926 4.95239 -16.80754 -0.77003 29.61404 80.65175 -18.48003 -10.10321 -49.40299 20.32585 67.02294 -21.53142 15.54266 -19.63714 -2.13766 -10.59011 -1.02959 2.21736 2.30093 0.01890 16.88186 -14.40161 -14.54533 16.97371 -6.14140 1.65897 1.76713 -5.99735 -0.27477 10.56703 28.77855 -6.59413 -3.60508 -17.62821 7.25277 23.91545 -7.68295 5.54601 -7.00702 -0.76277 -3.77881 -0.36738 0.79121 0.82103 0.00674 15.78136 -13.46280 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0.3953 -0.3587 -0.2601 0.8965 0.8515 -0.4847 0.2001 -0.0013 -8.0E-4 0.0021 -0.175 -0.113 0.287 -0.062 -0.04 0.102 -0.058 -0.038 0.096 22 C 13 -0.0602 0.4721 0.8795 0.6622 0.6781 -0.3187 0.7469 -0.5632 0.3534 -0.0014 -8.0E-4 0.0021 -0.723 -0.422 1.145 -0.258 -0.151 0.409 -0.241 -0.141 0.382 23 H 1 0.0154 -0.2093 0.9777 0.6115 0.7756 0.1565 0.7911 -0.5955 -0.1399 -0.0013 -8.0E-4 0.0022 -0.709 -0.441 1.15 -0.253 -0.157 0.41 -0.237 -0.147 0.384 24 H 1 6.87025654e-01 5.28100777e-01 -1.21863717e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 1 1 1 1 7 7 5 1 1 6 1 6 1 1 6 8 8 6 1 1 1 0.000001010 -0.000001017 -0.000000192 -0.000000234 -0.000000210 0.000000157 0.000000583 -0.000000526 0.000000877 0.000001387 0.000004198 0.000000732 0.000003552 0.000001678 -0.000002398 0.000000519 0.000000020 0.000000093 -0.000000355 -0.000000046 0.000000820 0.000000136 -0.000000619 -0.000000057 -0.000004204 -0.000003131 -0.000000460 0.000000110 0.000000720 0.000000942 0.002410429 -0.000481807 -0.005289902 -0.000000811 0.000000042 0.000000940 0.000000043 -0.000000591 -0.000000310 -0.002400204 0.000481690 0.005292239 -0.000002302 0.000000953 0.000000353 -0.000005714 0.000000441 -0.000002599 0.000000984 0.000000230 0.000001442 -0.000000982 0.000001334 -0.000000236 -0.000005028 0.000001522 -0.000001739 0.000001634 -0.000003795 0.000000359 -0.000001138 -0.000001704 0.000002106 0.000001215 0.000001756 -0.000000855 0.000000043 -0.000000252 -0.000000249 -0.000000377 -0.000000183 -0.000000887 -0.000000293 -0.000000702 -0.000001177 0.005292239 0.000952375 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8047 0.8042 0.8041 0.8041 open 1 1 1 -596.187039232726 -596.187047155033 -0.000007922307 -596.187047529459 -0.000000374426 -596.187047555288 -0.000000025830 -596.187047564407 -0.000000009119 -596.187047565549 -0.000000001141 -596.187047565795 -0.000000000247 -596.187047565835 -0.000000000039 -596.187047565871 -0.000000000036 -596.187047565900 -0.000000000029 -596.187047565904 -0.000000000005 -596.187047565914 -0.000000000010 -596.187047566 12 0.8042 5.902912921519e+02 -2.880932620197e+03 9.473303527963e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727488 LenY= 1572662022 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. 0.8042 (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 C C C C H H H H N N B H H C H C H H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.03905 -0.03259 -0.03271 0.03929 -0.00348 0.00100 0.00106 -0.00338 -0.00901 0.08007 0.06385 -0.00424 -0.00279 -0.05143 0.00554 0.06998 -0.00575 0.00376 -0.02044 0.00482 0.02178 -0.00114 0.00062 0.00065 0.00000 43.89438 -36.63592 -36.77665 44.17001 -15.56460 4.48074 4.73318 -15.12683 -2.91036 25.87066 91.58036 -18.96511 -12.45379 -57.82214 24.75952 78.66942 -25.69729 16.81490 -22.98345 -2.92081 -13.20298 -1.28160 2.79133 2.88547 0.01674 15.66261 -13.07261 -13.12282 15.76096 -5.55384 1.59884 1.68892 -5.39763 -1.03849 9.23130 32.67815 -6.76722 -4.44382 -20.63238 8.83481 28.07121 -9.16943 5.99997 -8.20107 -1.04222 -4.71115 -0.45731 0.99601 1.02961 0.00597 14.64159 -12.22043 -12.26737 14.73353 -5.19179 1.49461 1.57882 -5.04577 -0.97079 8.62952 30.54792 -6.32608 -4.15414 -19.28739 8.25889 26.24129 -8.57169 5.60885 -7.66645 -0.97428 -4.40404 -0.42750 0.93109 0.96249 0.00558 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 -0.057655 0.035761 0.022169 -0.073150 0.010960 0.003941 -0.000378 -0.011612 -0.079264 -0.144984 -0.007809 -0.005003 0.001703 0.043663 0.007450 -0.143610 -0.011066 0.006331 -0.007544 -0.035455 -0.083080 0.001278 0.000779 0.001018 0.001604 -0.120489 0.038223 0.058590 -0.114744 -0.009052 -0.000964 0.003878 0.016890 -0.051179 -0.284223 -0.051250 0.008709 -0.009020 0.055865 -0.007958 -0.212225 0.012997 -0.006482 0.002491 -0.044709 -0.107598 -0.000352 0.000150 0.000464 -0.000584 0.178144 -0.073983 -0.080759 0.187894 -0.001908 -0.002978 -0.003500 -0.005278 0.130443 0.429207 0.059059 -0.003707 0.007316 -0.099528 0.000509 0.355836 -0.001932 0.000151 0.005053 0.080164 0.190679 -0.000927 -0.000930 -0.001481 -0.001020 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 0.016488 -0.006151 0.000155 0.016297 -0.009257 0.001274 0.002263 -0.003045 -0.020284 0.044313 0.001445 -0.000795 -0.001293 -0.007666 -0.002389 0.013533 0.025075 0.003955 -0.002996 -0.004004 -0.017153 -0.001739 -0.001439 -0.001704 -0.001143 -0.136272 0.058820 0.052327 -0.126797 0.004486 0.003620 0.001965 -0.004723 0.010329 -0.327663 -0.063047 -0.004194 0.004445 0.077820 -0.001466 -0.215375 -0.002742 0.001082 -0.007032 -0.026484 -0.104413 0.000571 0.000963 -0.000354 0.000493 -0.038050 0.014274 0.016750 -0.040881 -0.006221 0.000797 0.001959 -0.000042 0.030529 -0.090943 0.003629 0.005577 -0.005046 0.012991 -0.004953 -0.030072 0.009640 0.000365 0.004107 -0.004742 0.059356 -0.000563 -0.001056 0.000419 -0.000273 0.091 0.9823 0.164 0.9062 -0.1499 0.3953 -0.4129 -0.1127 0.9038 -0.1253 -0.1198 0.2451 -16.816 -16.079 32.896 -6.0 -5.738 11.738 -5.609 -5.364 10.973 1 C 13 -0.3962 -0.1107 0.9115 -0.0462 0.9938 0.1006 0.917 0.0023 0.3989 -0.1013 0.04 0.0613 -13.591 5.361 8.23 -4.85 1.913 2.937 -4.534 1.788 2.745 2 C 13 -0.3809 -0.0943 0.9198 0.8817 -0.3366 0.3306 0.2784 0.9369 0.2114 -0.1041 0.0417 0.0624 -13.975 5.6 8.376 -4.987 1.998 2.989 -4.662 1.868 2.794 3 C 13 0.9223 0.0591 0.3819 -0.1008 0.9908 0.09 -0.3731 -0.1215 0.9198 -0.1246 -0.1201 0.2447 -16.722 -16.118 32.84 -5.967 -5.751 11.718 -5.578 -5.377 10.954 4 C 13 0.2659 0.8963 0.3549 -0.4363 -0.2163 0.8734 0.8596 -0.387 0.3336 -0.0143 -0.0026 0.0169 -7.609 -1.392 9.0 -2.715 -0.497 3.212 -2.538 -0.464 3.002 5 H 1 -0.3828 -0.0689 0.9213 -0.2241 0.9744 -0.0202 0.8963 0.2141 0.3884 -0.0045 -0.0013 0.0058 -2.423 -0.679 3.102 -0.865 -0.242 1.107 -0.808 -0.227 1.035 6 H 1 -0.3728 -0.1141 0.9209 0.8282 -0.4885 0.2747 0.4185 0.8651 0.2766 -0.0045 -0.0011 0.0056 -2.421 -0.566 2.987 -0.864 -0.202 1.066 -0.808 -0.189 0.996 7 H 1 0.8838 0.0867 0.4597 -0.455 -0.0683 0.8878 -0.1084 0.9939 0.0209 -0.0144 -0.0029 0.0172 -7.666 -1.523 9.189 -2.735 -0.543 3.279 -2.557 -0.508 3.065 8 H 1 0.858 0.5021 -0.1085 -0.5127 0.8503 -0.119 0.0325 0.1577 0.9869 -0.0924 -0.0432 0.1357 -3.565 -1.667 5.232 -1.272 -0.595 1.867 -1.189 -0.556 1.745 9 N 14 -0.5408 0.8294 -0.14 0.7342 0.5466 0.4027 -0.4105 -0.115 0.9046 -0.2978 -0.2917 0.5895 -11.484 -11.25 22.734 -4.098 -4.014 8.112 -3.831 -3.753 7.583 10 N 14 -0.3428 0.9126 -0.223 0.7856 0.4087 0.4646 -0.5151 0.016 0.857 -0.0527 -0.0443 0.097 -9.02 -7.593 16.612 -3.218 -2.709 5.928 -3.009 -2.533 5.541 11 B 11 0.6759 -0.1916 0.7116 0.7227 0.3611 -0.5893 -0.1441 0.9126 0.3826 -0.0092 -0.002 0.0112 -4.904 -1.057 5.961 -1.75 -0.377 2.127 -1.636 -0.353 1.989 12 H 1 0.0027 0.9621 0.2726 0.896 0.1187 -0.4279 0.444 -0.2454 0.8618 -0.0105 -6.0E-4 0.011 -5.577 -0.315 5.892 -1.99 -0.112 2.102 -1.86 -0.105 1.965 13 H 1 -0.4012 -0.0783 0.9126 0.0469 0.9933 0.1058 0.9148 -0.0852 0.3948 -0.1349 0.0569 0.078 -18.096 7.634 10.462 -6.457 2.724 3.733 -6.036 2.546 3.49 14 C 13 0.1519 0.8961 0.417 0.0628 -0.4298 0.9007 0.9864 -0.1106 -0.1216 -0.0107 0.0028 0.0079 -5.692 1.478 4.214 -2.031 0.527 1.504 -1.899 0.493 1.406 15 H 1 0.92 -0.2103 0.3307 0.1801 0.9763 0.1197 -0.3481 -0.0506 0.9361 -0.2241 -0.2134 0.4375 -30.076 -28.638 58.715 -10.732 -10.219 20.951 -10.032 -9.553 19.585 16 C 13 0.7969 -0.5389 0.273 -0.343 -0.0316 0.9388 0.4973 0.8418 0.21 -0.029 -0.0013 0.0302 -15.453 -0.669 16.122 -5.514 -0.239 5.753 -5.155 -0.223 5.378 17 H 1 -0.2725 0.9621 -0.0073 -0.147 -0.0342 0.9885 0.9509 0.2704 0.1508 -0.0076 -0.0 0.0076 -4.058 -0.012 4.07 -1.448 -0.004 1.452 -1.353 -0.004 1.358 18 H 1 0.9186 0.0882 0.3851 0.1249 0.8599 -0.4949 -0.3748 0.5028 0.7789 -0.0108 -3.0E-4 0.0111 -1.447 -0.041 1.488 -0.516 -0.015 0.531 -0.483 -0.014 0.496 19 C 13 0.5554 0.8189 0.1448 0.8041 -0.5732 0.1575 -0.212 -0.0289 0.9768 -0.0483 -0.0378 0.0861 3.492 2.734 -6.227 1.246 0.976 -2.222 1.165 0.912 -2.077 20 O 17 -0.6107 0.7149 -0.3405 0.727 0.6766 0.1166 -0.3138 0.1763 0.933 -0.1212 -0.1158 0.237 8.771 8.379 -17.15 3.13 2.99 -6.12 2.926 2.795 -5.721 21 O 17 0.4384 0.824 0.359 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2.05162 2.05516 2.06924 2.08542 2.10756 2.13148 2.15721 2.17061 2.17584 2.21228 2.24548 2.25180 2.26123 2.31272 2.32747 2.39098 2.41140 2.42441 2.43228 2.44416 2.46449 2.49170 2.53333 2.56786 2.57824 2.61381 2.61881 2.63525 2.64792 2.71946 2.72088 2.74271 2.74545 2.76028 2.77551 2.79365 2.79901 2.80659 2.86879 2.88732 2.92644 2.93509 2.96008 2.98752 2.99573 3.04289 3.07171 3.07969 3.13742 3.16372 3.18602 3.19983 3.24152 3.31159 3.34711 3.45737 3.53818 3.71232 3.75132 3.77570 2-A. 3.74214078e-01 4.04865214e-01 -2.59241538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9512 1.0291 -0.0659 1.4029 -71.6996 -74.2290 -80.2755 -9.3356 0.1445 -4.5745 3.7018 1.1724 -4.8742 -9.3356 0.1445 -4.5745 88.8574 -11.8704 -8.6623 10.3153 10.5933 8.2032 12.9492 -7.6450 -3.6940 4.7854 -3179.7324 -645.5393 -248.2070 -272.8965 14.8538 -2.2303 -21.1600 3.4929 -11.0820 -661.3405 -612.3023 -163.6320 -29.7033 -1.4110 -12.7626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -596.1870476 0.804158 0. 0.751696 8.222E-9 2.118E-6 2.7429644,0.9168267,-3.6597911,6.9448628,0.0639338,3.3721836 C01 [X(C8H12B1N2O2)] -0.3744686 0.4047459 0.024044 -0.000000184 0.000000517 -0.000000446 0.000000497 -0.000000360 -0.000000130 0.000000250 0.000002104 -0.000000361 -0.000000484 0.000000239 0.000001022 -0.000004511 -0.000000405 0.000001130 0.000000322 0.000000267 0.000000042 -0.000000170 0.000000553 0.000000654 -0.000000111 0.000000589 0.000000525 0.000002939 -0.000004224 0.000001851 0.000000628 -0.000000017 0.000001254 -0.000008748 0.000006870 0.000003876 0.000000208 -0.000000124 -0.000001816 0.000001586 -0.000000433 -0.000002127 0.000003046 0.000002995 -0.000002885 -0.000003041 0.000000500 0.000004874 0.000001956 -0.000003442 -0.000002595 -0.000000813 -0.000000096 0.000001276 0.000003056 -0.000001732 0.000000459 -0.000001201 0.000000172 -0.000003137 0.000001328 -0.000000876 -0.000000860 0.000002891 -0.000000803 0.000000516 -0.000000001 -0.000000862 -0.000000892 0.000000107 -0.000000429 -0.000000621 0.000000223 -0.000000365 -0.000000847 0.000000228 -0.000000636 -0.000000761 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:1.4755,-.9202,-.5217;2.4894,-1.6743,.0292;3.7603,.1692,.3606;2.7857,.9769,-.1833;.5218,-1.3422,-.8374;2.3554,-2.7567,.1129;4.6903,.6247,.714;2.8989,2.0558,-.2836;1.6085,.441,-.6409;3.644,-1.1613,.4781;.4773,1.2861,-1.0938;.7546,2.4441,-1.3009;-.3294,.7105,-1.7788;-.4312,1.4659,.7986;.0292,.5817,1.2486;-1.7532,1.3756,.4331;-2.3458,2.2542,.1704;-.0105,2.4354,1.0742;-2.3724,.0572,.2478;-3.6858,.1505,-.001;-1.7821,-1.0006,.2945;-4.3716,-1.0705,-.2098;-3.9544,-1.6126,-1.0713;-4.2987,-1.7193,.6755;-5.4181,-.8076,-.3999; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 69 C1[X(C8H12BN2O2)] 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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:1.4755,-.9202,-.5217;2.4894,-1.6743,.0292;3.7603,.1692,.3606;2.7857,.9769,-.1833;.5218,-1.3422,-.8374;2.3554,-2.7567,.1129;4.6903,.6247,.714;2.8989,2.0558,-.2836;1.6085,.441,-.6409;3.644,-1.1613,.4781;.4773,1.2861,-1.0938;.7546,2.4441,-1.3009;-.3294,.7105,-1.7788;-.4312,1.4659,.7986;.0292,.5817,1.2486;-1.7532,1.3756,.4331;-2.3458,2.2542,.1704;-.0105,2.4354,1.0742;-2.3724,.0572,.2478;-3.6858,.1505,-.001;-1.7821,-1.0006,.2945;-4.3716,-1.0705,-.2098;-3.9544,-1.6126,-1.0713;-4.2987,-1.7193,.6754;-5.4181,-.8076,-.3999; 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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_COOMe_TS.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 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 14 14 16 16 19 19 20 22 22 22 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 18 17 19 20 21 22 23 24 25 1.3785 1.0896 1.3729 1.0939 1.3408 1.3777 1.0942 1.3407 1.0895 1.372 1.4828 1.2086 1.2047 2.1069 1.0937 1.3745 1.0922 1.0919 1.4683 1.34 1.2123 1.4158 1.1 1.1 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 11 11 11 15 15 16 14 14 17 16 16 20 19 20 20 20 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 19 19 19 20 22 22 22 22 22 22 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 15 16 18 16 18 18 17 19 19 20 21 21 22 23 24 25 24 25 25 123.2064 120.3889 116.3379 118.8027 123.9054 117.2917 118.9881 123.7134 117.297 122.9195 120.6411 116.4376 116.1934 121.1776 122.264 115.157 115.0471 114.3397 95.925 120.9275 99.8555 105.2364 96.8349 99.8045 97.8314 117.4626 116.8504 119.7259 122.2202 119.8756 117.5954 111.9815 124.9821 123.0312 116.2393 110.907 110.9679 106.3389 108.3294 110.1552 110.1461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 9 9 9 12 12 12 13 13 13 11 11 15 15 18 18 14 14 17 17 16 21 19 19 19 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 19 19 20 20 20 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 22 22 22 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 15 16 18 15 16 18 15 16 18 17 19 17 19 17 19 20 21 20 21 22 22 23 24 25 2.9953 -176.8436 179.9126 0.0738 -0.1294 -173.3458 176.9927 3.7764 0.143 -179.6981 0.3008 179.797 -179.234 0.2623 -0.3095 -179.8515 -0.0268 173.1091 179.5009 -7.3631 -172.1803 -25.6652 84.025 15.0204 161.5355 -88.7743 -21.3532 -140.8298 97.0493 -138.0996 102.4238 -19.697 95.887 -23.5896 -145.7104 -89.7086 83.7539 167.2341 -19.3035 15.2372 -171.3003 175.0008 -5.8103 -11.2387 167.9502 179.313 0.1056 -60.047 60.4111 -179.8065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05424 0.00139 0.00220 0.00531 0.00763 0.01155 0.01320 0.01581 0.01833 0.01891 0.02024 0.02107 0.02704 0.02858 0.03015 0.03512 0.03618 0.03811 0.04000 0.04325 0.05198 0.06206 0.06737 0.06955 0.07405 0.08199 0.08447 0.09832 0.11079 0.11812 0.12106 0.12638 0.13097 0.13295 0.16262 0.17920 0.18894 0.18926 0.19228 0.20802 0.21612 0.21909 0.22406 0.23854 0.24306 0.25781 0.26291 0.29116 0.29980 0.34479 0.34532 0.35585 0.35998 0.36035 0.36194 0.36567 0.36776 0.37390 0.37497 0.38726 0.40267 0.43376 0.43556 0.46787 0.49742 0.49981 0.51531 0.56311 0.88134 R14 D39 D38 R11 R16 1 -0.75386 -0.20913 -0.18148 0.18029 0.16998 D40 D22 A21 D25 D24 Angle between quadratic step and forces= 74.61 degrees. 1 2 0.00058266 0.00000011 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.60501 2.05907 2.59435 2.06711 2.53376 2.60346 2.06773 2.53348 2.05878 2.59278 2.80215 2.28394 2.27664 3.98138 2.06689 2.59750 2.06404 2.06341 2.77468 2.53228 2.29091 2.67553 2.07870 2.07861 2.07057 2.15036 2.10118 2.03048 2.07350 2.16256 2.04713 2.07673 2.15921 2.04722 2.14535 2.10558 2.03222 2.02796 2.11495 2.13391 2.00987 2.00795 1.99560 1.67421 2.11058 1.74281 1.83672 1.69009 1.74192 1.70748 2.05011 2.03942 2.08961 2.13315 2.09222 2.05243 1.95445 2.18135 2.14730 2.02876 1.93569 1.93676 1.85596 1.89070 1.92257 1.92241 0.05228 -3.08650 3.14007 0.00129 -0.00226 -3.02545 3.08911 0.06591 0.00250 -3.13632 0.00525 3.13805 -3.12822 0.00458 -0.00540 -3.13900 -0.00047 3.02132 3.13288 -0.12851 -3.00511 -0.44794 1.46651 0.26216 2.81933 -1.54940 -0.37268 -2.45794 1.69383 -2.41029 1.78763 -0.34378 1.67354 -0.41172 -2.54313 -1.56571 1.46178 2.91878 -0.33691 0.26594 -2.98975 3.05434 -0.10141 -0.19615 2.93128 3.12960 0.00184 -1.04802 1.05437 -3.13822 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00019 -0.00020 -0.00014 0.00048 0.00048 0.00048 0.00047 0.00048 0.00047 0.00050 0.00050 0.00050 -0.00004 -0.00008 -0.00003 -0.00007 -0.00012 -0.00016 0.00003 0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00005 2.60501 2.05908 2.59436 2.06711 2.53376 2.60345 2.06773 2.53349 2.05878 2.59280 2.80214 2.28394 2.27664 3.98156 2.06689 2.59748 2.06404 2.06341 2.77468 2.53227 2.29092 2.67554 2.07870 2.07861 2.07057 2.15036 2.10117 2.03048 2.07349 2.16257 2.04712 2.07673 2.15921 2.04722 2.14535 2.10559 2.03222 2.02796 2.11496 2.13390 2.00987 2.00797 1.99561 1.67419 2.11055 1.74277 1.83678 1.69017 1.74172 1.70750 2.05013 2.03940 2.08966 2.13314 2.09224 2.05241 1.95445 2.18135 2.14729 2.02876 1.93569 1.93675 1.85596 1.89071 1.92257 1.92242 0.05238 -3.08638 3.14007 0.00131 -0.00230 -3.02556 3.08897 0.06571 0.00251 -3.13630 0.00526 3.13804 -3.12821 0.00457 -0.00542 -3.13902 -0.00043 3.02143 3.13290 -0.12843 -3.00523 -0.44808 1.46644 0.26197 2.81912 -1.54955 -0.37220 -2.45746 1.69431 -2.40982 1.78811 -0.34331 1.67404 -0.41121 -2.54263 -1.56575 1.46170 2.91875 -0.33698 0.26581 -2.98992 3.05437 -0.10141 -0.19616 2.93125 3.12956 0.00183 -1.04807 1.05432 -3.13826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001879 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.528525e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 242 A 242 409 255 48 47 747.1394025090 25 25 25 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 -0.0154748266 0.000000 1.378514 0.000000 2.680589 2.263497 0.000000 2.330271 2.676170 1.377692 0.000000 1.089611 2.175491 3.769256 3.306271 0.000000 2.133040 1.093869 3.255134 3.769981 2.503182 0.000000 3.774728 3.255506 1.094195 2.134576 4.863303 4.152964 0.000000 3.307472 3.765551 2.171719 1.089461 4.183766 4.859321 2.500415 0.000000 1.372872 2.387427 2.388996 1.372042 2.097471 3.369228 3.371495 2.097725 0.000000 2.400028 1.340806 1.340659 2.397025 3.392818 2.083099 2.083295 3.388921 2.821843 0.000000 2.488242 3.751517 3.760438 2.500685 2.641180 4.618204 4.631905 2.667035 1.482833 4.299800 0.000000 3.527775 4.662637 4.119491 2.743586 3.821677 5.622270 4.781157 2.404963 2.275304 4.950962 1.208610 0.000000 2.738048 4.111181 4.647110 3.510074 2.413371 4.775782 5.605210 3.803626 2.263350 4.938087 1.204746 2.099727 0.000000 3.327443 4.356957 4.409345 3.398797 3.386765 5.105444 5.190775 3.550921 2.698634 4.859177 2.106855 2.602166 2.687817 0.000000 2.735139 3.553741 3.857439 3.131233 2.880149 4.224396 4.691786 3.571532 2.466516 4.086285 2.486685 3.239582 3.051310 1.093749 0.000000 4.075104 5.240710 5.644426 4.597884 3.765153 5.836003 6.493127 4.755894 3.650679 5.963801 2.704529 3.230748 2.713391 1.374537 2.114778 0.000000 5.015795 6.231643 6.455158 5.299966 4.708862 6.871272 7.242771 5.268132 4.425182 6.902039 3.241207 3.437105 3.201367 2.163810 3.098548 1.091909 0.000000 4.001879 4.922581 4.456937 3.395187 4.267105 5.786173 5.050285 3.233022 3.088693 5.162024 2.501791 2.495350 3.349191 1.092245 1.862374 2.138042 2.510728 0.000000 4.043926 5.165584 6.134762 5.257146 3.392991 5.503471 7.100728 5.662457 4.096831 6.142815 3.380923 4.227747 2.950914 2.460869 2.654119 1.468296 2.198519 3.452163 0.000000 5.296802 6.439274 7.454924 6.526627 4.542208 6.705263 8.419896 6.860684 5.340695 7.461613 4.451446 5.164112 3.839284 3.600295 3.943200 2.329054 2.500133 4.459283 1.340024 0.000000 3.359237 4.332477 5.664927 5.000398 2.589581 4.498408 6.686513 5.620338 3.801215 5.431563 3.501640 4.565809 3.055672 2.857059 2.587455 2.380460 3.305645 3.943757 1.212296 2.244180 0.000000 5.857265 6.891653 8.245578 7.444401 4.940923 6.942567 9.265194 7.914492 6.183123 8.045504 5.463187 6.310352 4.687535 4.793382 4.921738 3.640425 3.911743 5.741017 2.340485 1.415832 2.639021 0.000000 5.501388 6.537435 8.046255 7.274868 4.490490 6.521117 9.106240 7.813211 5.945448 7.767879 5.295602 6.219709 4.363311 5.038528 5.105502 4.004776 4.368251 6.045211 2.651639 2.079932 2.637954 1.100002 0.000000 5.950870 6.818990 8.283323 7.628623 5.066390 6.757940 9.289648 8.183951 6.426054 7.964705 5.913779 6.839289 5.261454 5.011784 4.934970 4.014565 4.456164 5.984111 2.655106 2.080639 2.644775 1.099954 1.783512 0.000000 6.895586 7.966478 9.261552 8.398478 5.979966 8.030535 10.269954 8.796934 7.140721 9.111398 6.294530 7.034777 5.486473 5.610227 5.858445 4.346520 4.374798 6.475574 3.231726 2.019400 3.706762 1.095701 1.800320 1.800182 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:-1.4773,-.9156,.5233;-2.4904,-1.6734,-.0243;-3.7623,.1675,-.3663;-2.7886,.9788,.1739;-.5236,-1.3353,.8419;-2.3556,-2.7561,-.1022;-4.6923,.6206,-.7228;-2.9026,2.0581,.2685;-1.6113,.4461,.6352;-3.645,-1.1634,-.4767;-.481,1.2944,1.0844;-.7593,2.4532,1.2852;.3255,.7229,1.7731;.4287,1.4647,-.8083;-.0309,.5778,-1.2539;1.7504,1.3773,-.4414;2.3423,2.2577,-.1829;.0075,2.4325,-1.0893;2.3704,.0603,-.2487;3.6836,.1557,.0005;1.7809,-.9982,-.2902;4.37,-1.0636,.2163;3.9526,-1.6015,1.0803;4.2982,-1.7171,-.6655;5.4163,-.799,.4058; 1.9227287 0.3745234 0.3344436 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -596.187047565912 -596.187047566 1 0.8042 5.902912929926e+02 -2.880932620324e+03 9.473303520827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727488 LenY= 1572662022 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. 0.8042 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7535 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= 75 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.37D-14 1.28D-09 XBig12= 3.71D+02 1.58D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.37D-14 1.28D-09 XBig12= 4.19D+01 9.69D-01. 75 vectors produced by pass 2 Test12= 2.37D-14 1.28D-09 XBig12= 1.50D+00 2.63D-01. 75 vectors produced by pass 3 Test12= 2.37D-14 1.28D-09 XBig12= 2.68D-02 2.81D-02. 75 vectors produced by pass 4 Test12= 2.37D-14 1.28D-09 XBig12= 2.91D-04 1.83D-03. 75 vectors produced by pass 5 Test12= 2.37D-14 1.28D-09 XBig12= 3.01D-06 1.31D-04. 75 vectors produced by pass 6 Test12= 2.37D-14 1.28D-09 XBig12= 3.48D-08 1.49D-05. 49 vectors produced by pass 7 Test12= 2.37D-14 1.28D-09 XBig12= 3.19D-10 1.61D-06. 12 vectors produced by pass 8 Test12= 2.37D-14 1.28D-09 XBig12= 2.44D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.37D-14 1.28D-09 XBig12= 2.05D-14 1.07D-08. 1 vectors produced by pass 10 Test12= 2.37D-14 1.28D-09 XBig12= 1.71D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 590 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.480 50.603 137.057 -4.082 -1.585 80.598 235.023 32.125 153.512 7.092 1.961 94.842 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 C C C C H H H H N N B H H C H C H H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.03905 -0.03259 -0.03271 0.03929 -0.00348 0.00100 0.00106 -0.00338 -0.00901 0.08007 0.06385 -0.00424 -0.00279 -0.05143 0.00554 0.06998 -0.00575 0.00376 -0.02044 0.00482 0.02178 -0.00114 0.00062 0.00065 0.00000 43.89435 -36.63583 -36.77662 44.16999 -15.56459 4.48071 4.73318 -15.12681 -2.91041 25.87063 91.58048 -18.96515 -12.45383 -57.82214 24.75951 78.66943 -25.69729 16.81490 -22.98346 -2.92080 -13.20301 -1.28160 2.79133 2.88547 0.01674 15.66259 -13.07258 -13.12281 15.76095 -5.55383 1.59883 1.68892 -5.39762 -1.03850 9.23128 32.67819 -6.76724 -4.44383 -20.63238 8.83481 28.07121 -9.16943 5.99997 -8.20107 -1.04221 -4.71116 -0.45731 0.99601 1.02961 0.00597 14.64158 -12.22040 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -596.1870476 0.804158 0. 0.751696 1.821E-9 2.123E-6 0.1975094 0.210384 -595.9766635 -595.9757194 -596.0315059 2.7429641,0.9168274,-3.6597916,6.9448623,0.0639338,3.3721837 C01 [X(C8H12B1N2O2)] -0.3744679 0.4047457 0.0240437 -0.4203157 0.2994899 0.0674924 2.0892401 -0.8494629 -0.2550578 -0.4861522 0.2165915 0.0337514 1.4691455 -0.593581 -0.0479028 -0.3266549 0.5440168 0.0411394 0.6523084 -0.3261832 -0.0073897 1.0853235 -0.06258 0.0607033 -1.1653607 0.507548 0.0471595 0.6132598 -0.0910597 0.0370102 -2.0654839 0.5018677 0.1883001 -0.1203834 0.175095 0.0342627 -1.0223038 0.2299269 0.0532265 -0.0078003 0.0055324 -0.0231841 0.0743793 0.0726673 0.0063174 -0.0248601 0.0034735 0.11589 0.1127738 -0.0442485 -0.0054325 0.0129135 -0.0655987 -0.0063393 0.0129276 0.0007083 0.0934821 -0.050802 -0.0616272 -0.0341312 -0.1211854 0.0591748 -0.0160066 -0.0323559 -0.0275034 0.0841176 0.0237525 0.0445709 -0.0085078 -0.0319564 0.0181582 0.007649 -0.0290043 0.0251707 0.114449 2.5193723 -0.8139787 -0.3879487 -2.0078539 0.4292113 0.3265231 1.2216578 -0.2390647 -0.3705026 -1.554911 0.4140985 0.0226807 0.8341938 -0.6744776 -0.0346212 -0.6668472 0.2303173 -0.2548814 -1.5257249 0.6503221 0.2294825 1.254409 0.08496 -0.1870705 1.4699462 -0.7582388 0.4392425 0.1916075 -0.2123461 0.0162296 -0.1100707 -0.2360736 0.0795799 -0.3003046 0.1760279 -0.1135194 0.0446536 -0.0671197 -0.0789287 -0.1537216 -0.1029467 -0.0771211 -0.1660637 0.0545582 -0.1930532 3.2601577 -1.1420089 -0.2202849 -0.1200653 0.0284672 0.0089486 -2.0240783 0.890747 0.0017644 -0.0806733 0.0558954 -0.0287873 0.1139906 -0.0203258 0.0353679 0.3953928 -0.1547943 0.0248823 -3.5593247 0.9802779 0.3444707 -1.5537177 0.206102 0.0749241 -0.0665821 -0.1448084 -0.1609497 0.0097912 0.037769 -0.0230194 -0.0231422 0.0292392 0.0192206 0.0493221 0.0128407 0.1094819 -0.0446459 0.001146 -0.0201743 -0.054958 0.01275 -0.0241376 0.3175435 -0.1643336 0.0405187 3.0259998 0.0666211 0.1318717 2.8797577 0.3882009 -0.2806149 0.5590244 0.0602062 0.3467859 -2.7383586 -0.1561552 -0.1154267 -0.8044168 -0.5585017 -0.0209865 -0.5207121 -0.0467929 -0.3109373 -0.3927342 -0.1158189 -0.1086624 -1.136286 -0.5652162 0.1782382 -0.0339543 -0.008108 -0.3542114 0.8805148 0.1748525 0.0360261 0.7796614 0.4813992 0.0438062 0.1355668 0.0472499 0.2803483 -0.0244158 0.0292752 0.0795212 -0.160459 0.0048219 -0.0430332 -0.0100251 -0.0565122 -0.038022 0.0030253 0.0089281 -0.0432463 -0.1645569 -0.0098045 0.0334439 0.0051413 0.0713749 -0.0524139 -0.160927 -0.0011827 -0.0311412 0.0162438 0.0405957 0.0084081 -0.0488469 -0.0017938 0.0809297 331.5417937|-50.4923714|137.0040571|-3.9915183|1.3192288|80.5887232 -0.000000188 0.000000534 -0.000000452 0.000000486 -0.000000374 -0.000000136 0.000000263 0.000002108 -0.000000360 -0.000000496 0.000000248 0.000001012 -0.000004516 -0.000000406 0.000001130 0.000000322 0.000000261 0.000000044 -0.000000158 0.000000557 0.000000658 -0.000000109 0.000000598 0.000000525 0.000002943 -0.000004240 0.000001852 0.000000648 -0.000000037 0.000001270 -0.000008784 0.000006890 0.000003883 0.000000210 -0.000000132 -0.000001817 0.000001597 -0.000000430 -0.000002123 0.000003047 0.000002997 -0.000002910 -0.000003042 0.000000503 0.000004876 0.000001937 -0.000003457 -0.000002594 -0.000000802 -0.000000113 0.000001281 0.000003053 -0.000001739 0.000000460 -0.000001179 0.000000236 -0.000003124 0.000001317 -0.000000897 -0.000000865 0.000002893 -0.000000818 0.000000512 -0.000000009 -0.000000881 -0.000000895 0.000000100 -0.000000418 -0.000000606 0.000000222 -0.000000352 -0.000000862 0.000000244 -0.000000639 -0.000000758 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:1.4755,-.9202,-.5217;2.4894,-1.6743,.0292;3.7603,.1692,.3606;2.7857,.9769,-.1833;.5218,-1.3422,-.8374;2.3554,-2.7567,.1129;4.6903,.6247,.714;2.8989,2.0558,-.2836;1.6085,.441,-.6409;3.644,-1.1613,.4781;.4773,1.2861,-1.0938;.7546,2.4441,-1.3009;-.3294,.7105,-1.7788;-.4312,1.4659,.7986;.0292,.5817,1.2486;-1.7532,1.3756,.4331;-2.3458,2.2542,.1704;-.0105,2.4354,1.0742;-2.3724,.0572,.2478;-3.6858,.1505,-.001;-1.7821,-1.0006,.2945;-4.3716,-1.0705,-.2098;-3.9544,-1.6126,-1.0713;-4.2987,-1.7193,.6755;-5.4181,-.8076,-.3999; Gaussian 16 8-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 69 C1[X(C8H12BN2O2)] 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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:1.4755,-.9202,-.5217;2.4894,-1.6743,.0292;3.7603,.1692,.3606;2.7857,.9769,-.1833;.5218,-1.3422,-.8374;2.3554,-2.7567,.1129;4.6903,.6247,.714;2.8989,2.0558,-.2836;1.6085,.441,-.6409;3.644,-1.1613,.4781;.4773,1.2861,-1.0938;.7546,2.4441,-1.3009;-.3294,.7105,-1.7788;-.4312,1.4659,.7986;.0292,.5817,1.2486;-1.7532,1.3756,.4331;-2.3458,2.2542,.1704;-.0105,2.4354,1.0742;-2.3724,.0572,.2478;-3.6858,.1505,-.001;-1.7821,-1.0006,.2945;-4.3716,-1.0705,-.2098;-3.9544,-1.6126,-1.0713;-4.2987,-1.7193,.6754;-5.4181,-.8076,-.3999; chk=pyrazine_BH2_COOMe_TS.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 12 12 12 12 1 1 1 1 14 14 11 1 1 12 1 12 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 0 1 0 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 648 A 571 A 571 867 648 48 47 747.1394025090 25 25 25 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 -0.0154748266 0.000000 1.378514 0.000000 2.680589 2.263497 0.000000 2.330271 2.676170 1.377692 0.000000 1.089611 2.175491 3.769256 3.306271 0.000000 2.133040 1.093869 3.255134 3.769981 2.503182 0.000000 3.774728 3.255506 1.094195 2.134576 4.863303 4.152964 0.000000 3.307472 3.765551 2.171719 1.089461 4.183766 4.859321 2.500415 0.000000 1.372872 2.387427 2.388996 1.372042 2.097471 3.369228 3.371495 2.097725 0.000000 2.400028 1.340806 1.340659 2.397025 3.392818 2.083099 2.083295 3.388921 2.821843 0.000000 2.488242 3.751517 3.760438 2.500685 2.641180 4.618204 4.631905 2.667035 1.482833 4.299800 0.000000 3.527775 4.662637 4.119491 2.743586 3.821677 5.622270 4.781157 2.404963 2.275304 4.950962 1.208610 0.000000 2.738048 4.111181 4.647110 3.510074 2.413371 4.775782 5.605210 3.803626 2.263350 4.938087 1.204746 2.099727 0.000000 3.327443 4.356957 4.409345 3.398797 3.386765 5.105444 5.190775 3.550921 2.698634 4.859177 2.106855 2.602166 2.687817 0.000000 2.735139 3.553741 3.857439 3.131233 2.880149 4.224396 4.691786 3.571532 2.466516 4.086285 2.486685 3.239582 3.051310 1.093749 0.000000 4.075104 5.240710 5.644426 4.597884 3.765153 5.836003 6.493127 4.755894 3.650679 5.963801 2.704529 3.230748 2.713391 1.374537 2.114778 0.000000 5.015795 6.231643 6.455158 5.299966 4.708862 6.871272 7.242771 5.268132 4.425182 6.902039 3.241207 3.437105 3.201367 2.163810 3.098548 1.091909 0.000000 4.001879 4.922581 4.456937 3.395187 4.267105 5.786173 5.050285 3.233022 3.088693 5.162024 2.501791 2.495350 3.349191 1.092245 1.862374 2.138042 2.510728 0.000000 4.043926 5.165584 6.134762 5.257146 3.392991 5.503471 7.100728 5.662457 4.096831 6.142815 3.380923 4.227747 2.950914 2.460869 2.654119 1.468296 2.198519 3.452163 0.000000 5.296802 6.439274 7.454924 6.526627 4.542208 6.705263 8.419896 6.860684 5.340695 7.461613 4.451446 5.164112 3.839284 3.600295 3.943200 2.329054 2.500133 4.459283 1.340024 0.000000 3.359237 4.332477 5.664927 5.000398 2.589581 4.498408 6.686513 5.620338 3.801215 5.431563 3.501640 4.565809 3.055672 2.857059 2.587455 2.380460 3.305645 3.943757 1.212296 2.244180 0.000000 5.857265 6.891653 8.245578 7.444401 4.940923 6.942567 9.265194 7.914492 6.183123 8.045504 5.463187 6.310352 4.687535 4.793382 4.921738 3.640425 3.911743 5.741017 2.340485 1.415832 2.639021 0.000000 5.501388 6.537435 8.046255 7.274868 4.490490 6.521117 9.106240 7.813211 5.945448 7.767879 5.295602 6.219709 4.363311 5.038528 5.105502 4.004776 4.368251 6.045211 2.651639 2.079932 2.637954 1.100002 0.000000 5.950870 6.818990 8.283323 7.628623 5.066390 6.757940 9.289648 8.183951 6.426054 7.964705 5.913779 6.839289 5.261454 5.011784 4.934970 4.014565 4.456164 5.984111 2.655106 2.080639 2.644775 1.099954 1.783512 0.000000 6.895586 7.966478 9.261552 8.398478 5.979966 8.030535 10.269954 8.796934 7.140721 9.111398 6.294530 7.034777 5.486473 5.610227 5.858445 4.346520 4.374798 6.475574 3.231726 2.019400 3.706762 1.095701 1.800320 1.800182 0.000000 C8H12BN2O2(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 0 166.90879999999999 AuxInfo=1/0/N:2,3,1,4,11,10,9;14,22,16,19,21,20/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,6.2;1.3,3.3,4.3,5.1/rA:25nC3C3C3C3HHHHNN2BHHC3HC3HHC3OO1CHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;s14;s14;s16;s14;s16;s19;s19;s20;s22;s22;s22;/rC:-1.4773,-.9156,.5233;-2.4904,-1.6734,-.0243;-3.7623,.1675,-.3663;-2.7886,.9788,.1739;-.5236,-1.3353,.8419;-2.3556,-2.7561,-.1022;-4.6923,.6206,-.7228;-2.9026,2.0581,.2685;-1.6113,.4461,.6352;-3.645,-1.1634,-.4767;-.481,1.2944,1.0844;-.7593,2.4532,1.2852;.3255,.7229,1.7731;.4287,1.4647,-.8083;-.0309,.5778,-1.2539;1.7504,1.3773,-.4414;2.3423,2.2577,-.1829;.0075,2.4325,-1.0893;2.3704,.0603,-.2487;3.6836,.1557,.0005;1.7809,-.9982,-.2902;4.37,-1.0636,.2163;3.9526,-1.6015,1.0803;4.2982,-1.7171,-.6655;5.4163,-.799,.4058; 1.9227287 0.3745234 0.3344436 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= 643 643 643 643 643 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -596.540256045499 -596.615394543003 -0.075138497504 -596.847821129226 -0.232426586222 -596.848362773456 -0.000541644230 -596.848402702262 -0.000039928806 -596.848419512947 -0.000016810685 -596.848420499392 -0.000000986445 -596.848421019099 -0.000000519708 -596.848421311499 -0.000000292399 -596.848421529566 -0.000000218067 -596.848421598769 -0.000000069203 -596.848421618953 -0.000000020184 -596.848421625976 -0.000000007023 -596.848421629250 -0.000000003274 -596.848421631049 -0.000000001799 -596.848421631409 -0.000000000361 -596.848421631500 -0.000000000091 -596.848421631504 -0.000000000004 -596.848421632 18 0.8023 5.938032578656e+02 -2.885678059967e+03 9.479024527877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572010226 LenY= 1571589674 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. 0.8023 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 C C C C H H H H N N B H H C H C H H C O O C H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.01232 -0.01757 -0.01743 0.01265 -0.00337 0.00095 0.00102 -0.00325 -0.00667 0.03082 0.04278 -0.00452 -0.00308 -0.02983 0.00575 0.02302 -0.00563 0.00390 -0.01620 0.00108 0.00756 -0.00086 0.00069 0.00069 -0.00000 13.84917 -19.75387 -19.59060 14.22054 -15.08487 4.25833 4.53706 -14.53565 -2.15497 9.95883 61.35793 -20.18834 -13.76130 -33.52968 25.69821 25.88449 -25.16607 17.41990 -18.21435 -0.65251 -4.58035 -0.97172 3.07887 3.06286 -0.00666 4.94173 -7.04867 -6.99041 5.07424 -5.38266 1.51948 1.61894 -5.18668 -0.76895 3.55356 21.89404 -7.20370 -4.91037 -11.96422 9.16976 9.23623 -8.97988 6.21585 -6.49933 -0.23283 -1.63438 -0.34673 1.09862 1.09290 -0.00238 4.61959 -6.58918 -6.53472 4.74346 -5.03177 1.42043 1.51340 -4.84857 -0.71882 3.32191 20.46680 -6.73411 -4.59028 -11.18430 8.57200 8.63414 -8.39450 5.81065 -6.07565 -0.21765 -1.52784 -0.32413 1.02700 1.02166 -0.00222 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 -0.058088 0.034871 0.022442 -0.074224 0.010629 0.003744 -0.000192 -0.011407 -0.082671 -0.151289 -0.007971 -0.005107 0.001608 0.043153 0.007060 -0.146500 -0.011616 0.005863 -0.009056 -0.040965 -0.083705 0.001201 0.000755 0.000995 0.001641 -0.121828 0.037957 0.057450 -0.116014 -0.009283 -0.000698 0.003698 0.016053 -0.049979 -0.294522 -0.055455 0.008589 -0.009112 0.056222 -0.007530 -0.220359 0.012421 -0.005856 -0.000009 -0.050783 -0.110317 -0.000298 0.000209 0.000544 -0.000617 0.179916 -0.072827 -0.079892 0.190238 -0.001346 -0.003047 -0.003506 -0.004646 0.132650 0.445811 0.063426 -0.003483 0.007504 -0.099375 0.000470 0.366859 -0.000805 -0.000007 0.009065 0.091748 0.194022 -0.000903 -0.000964 -0.001540 -0.001024 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 0.016266 -0.006107 0.000048 0.016235 -0.008769 0.001314 0.002172 -0.002604 -0.022077 0.044707 0.001739 -0.000785 -0.001624 -0.008167 -0.002410 0.013507 0.024697 0.003870 -0.003465 -0.004094 -0.017563 -0.001794 -0.001443 -0.001725 -0.001182 -0.138616 0.057428 0.051192 -0.127043 0.004153 0.003548 0.002091 -0.004952 0.017286 -0.339981 -0.068330 -0.004544 0.004447 0.078701 -0.001130 -0.224974 -0.003411 0.001391 -0.008440 -0.030349 -0.107516 0.000575 0.000991 -0.000368 0.000507 -0.037212 0.013929 0.015956 -0.041546 -0.006077 0.000877 0.001894 -0.000231 0.035015 -0.094940 0.003495 0.005218 -0.005221 0.013324 -0.004884 -0.031004 0.009427 0.000411 0.004463 -0.004956 0.060212 -0.000605 -0.001101 0.000452 -0.000289 0.1004 0.9812 0.1646 0.9044 -0.159 0.3961 -0.4148 -0.1091 0.9033 -0.1264 -0.1217 0.2481 -16.963 -16.325 33.288 -6.053 -5.825 11.878 -5.658 -5.445 11.104 1 C 13 -0.3951 -0.1101 0.912 -0.0407 0.9939 0.1023 0.9177 -0.0033 0.3972 -0.0994 0.0396 0.0597 -13.337 5.319 8.018 -4.759 1.898 2.861 -4.449 1.774 2.674 2 C 13 -0.3776 -0.0918 0.9214 0.884 -0.3318 0.3292 0.2754 0.9389 0.2065 -0.1025 0.0415 0.061 -13.749 5.567 8.182 -4.906 1.987 2.92 -4.586 1.857 2.729 3 C 13 0.9165 0.1133 0.3838 -0.1512 0.986 0.0698 -0.3705 -0.122 0.9208 -0.1254 -0.1214 0.2469 -16.83 -16.297 33.126 -6.005 -5.815 11.82 -5.614 -5.436 11.05 4 C 13 0.2617 0.902 0.3434 -0.434 -0.2079 0.8766 0.8621 -0.3785 0.337 -0.0141 -0.002 0.0161 -7.545 -1.046 8.592 -2.692 -0.373 3.066 -2.517 -0.349 2.866 5 H 1 -0.38 -0.0795 0.9216 -0.2503 0.968 -0.0197 0.8905 0.2382 0.3877 -0.0046 -0.0011 0.0056 -2.446 -0.563 3.009 -0.873 -0.201 1.074 -0.816 -0.188 1.004 6 H 1 -0.3813 -0.1097 0.9179 0.8155 -0.5075 0.2781 0.4353 0.8546 0.283 -0.0046 -8.0E-4 0.0054 -2.455 -0.443 2.898 -0.876 -0.158 1.034 -0.819 -0.148 0.967 7 H 1 0.8845 0.0796 0.4597 -0.4566 -0.0542 0.888 -0.0956 0.9954 0.0116 -0.0142 -0.0021 0.0163 -7.584 -1.113 8.697 -2.706 -0.397 3.103 -2.53 -0.371 2.901 8 H 1 0.8582 0.4941 -0.1392 -0.51 0.8517 -0.1205 0.059 0.1744 0.9829 -0.0982 -0.0417 0.1399 -3.787 -1.609 5.396 -1.351 -0.574 1.925 -1.263 -0.537 1.8 9 N 14 -0.5281 0.8387 -0.1326 0.7437 0.5322 0.4045 -0.4099 -0.115 0.9049 -0.3077 -0.3042 0.6119 -11.866 -11.733 23.598 -4.234 -4.186 8.42 -3.958 -3.914 7.872 10 N 14 -0.3361 0.9164 -0.2174 0.7867 0.4 0.4702 -0.5179 0.013 0.8554 -0.0569 -0.0479 0.1048 -9.746 -8.206 17.952 -3.478 -2.928 6.406 -3.251 -2.737 5.988 11 B 11 0.7026 -0.1699 0.691 0.695 0.3721 -0.6152 -0.1526 0.9125 0.3795 -0.0094 -0.0015 0.0109 -5.008 -0.803 5.811 -1.787 -0.286 2.073 -1.67 -0.268 1.938 12 H 1 0.0296 0.9624 0.2699 0.8985 0.0926 -0.429 0.4379 -0.2552 0.862 -0.0106 -7.0E-4 0.0113 -5.67 -0.364 6.034 -2.023 -0.13 2.153 -1.891 -0.121 2.013 13 H 1 -0.4048 -0.0805 0.9108 0.0575 0.9919 0.1132 0.9126 -0.0982 0.3969 -0.1355 0.0573 0.0783 -18.187 7.685 10.502 -6.49 2.742 3.748 -6.067 2.563 3.503 14 C 13 0.152 0.8933 0.4229 -0.0022 -0.4276 0.904 0.9884 -0.1383 -0.0631 -0.0103 0.0028 0.0075 -5.47 1.485 3.985 -1.952 0.53 1.422 -1.825 0.495 1.329 15 H 1 0.9238 -0.18 0.338 0.1513 0.9824 0.1096 -0.3518 -0.0501 0.9347 -0.2315 -0.2217 0.4532 -31.059 -29.755 60.814 -11.083 -10.617 21.7 -10.36 -9.925 20.285 16 C 13 0.7997 -0.535 0.2727 -0.3421 -0.0327 0.9391 0.4934 0.8442 0.2092 -0.0293 1.0E-4 0.0292 -15.634 0.058 15.575 -5.578 0.021 5.558 -5.215 0.019 5.195 17 H 1 -0.2878 0.9577 0.001 -0.1859 -0.0569 0.9809 0.9395 0.2821 0.1944 -0.007 -3.0E-4 0.0073 -3.745 -0.157 3.902 -1.336 -0.056 1.392 -1.249 -0.052 1.302 18 H 1 0.9322 0.1379 0.3348 -6.0E-4 0.9253 -0.3793 -0.362 0.3534 0.8626 -0.0126 -0.0018 0.0144 -1.691 -0.246 1.937 -0.603 -0.088 0.691 -0.564 -0.082 0.646 19 C 13 0.5688 0.8095 0.1454 0.7947 -0.5865 0.1564 -0.2119 -0.0266 0.9769 -0.0545 -0.0439 0.0985 3.947 3.178 -7.125 1.408 1.134 -2.542 1.317 1.06 -2.377 20 O 17 -0.5647 0.7547 -0.334 0.7619 0.6323 0.1405 -0.3172 0.1751 0.932 -0.1238 -0.1181 0.2419 8.96 8.546 -17.506 3.197 3.049 -6.246 2.989 2.851 -5.839 21 O 17 0.4574 0.817 0.3511 -0.3785 -0.1784 0.9082 0.8047 -0.5484 0.2276 -0.0016 -0.001 0.0026 -0.21 -0.137 0.347 -0.075 -0.049 0.124 -0.07 -0.046 0.116 22 C 13 -0.0904 0.4576 0.8845 0.7127 0.6501 -0.2635 0.6956 -0.6066 0.3849 -0.0016 -9.0E-4 0.0026 -0.872 -0.495 1.367 -0.311 -0.176 0.488 -0.291 -0.165 0.456 23 H 1 0.0079 -0.197 0.9804 0.6705 0.7284 0.141 0.7419 -0.6562 -0.1378 -0.0016 -0.001 0.0026 -0.872 -0.51 1.382 -0.311 -0.182 0.493 -0.291 -0.17 0.461 24 H 1 PT3813.900S Tue Jul 8 16:28:34 2025 -19.29855 -19.23291 -14.51510 -14.44800 -10.41172 -10.34805 -10.34345 -10.33937 -10.33928 -10.33726 -10.31287 -10.30657 -6.84594 -1.21507 -1.12034 -1.10928 -1.03382 -0.90346 -0.89484 -0.83151 -0.79521 -0.76719 -0.72943 -0.68111 -0.64994 -0.62534 -0.61250 -0.58740 -0.58223 -0.57522 -0.57077 -0.54806 -0.54193 -0.53247 -0.50430 -0.49825 -0.48217 -0.48032 -0.46669 -0.45306 -0.44464 -0.40932 -0.39368 -0.38018 -0.37564 -0.36803 -0.36369 -0.22684 -0.03375 0.03233 0.10295 0.11210 0.12115 0.12633 0.14210 0.14734 0.14983 0.15995 0.16360 0.16769 0.17787 0.18199 0.19177 0.20170 0.20516 0.20985 0.21094 0.22278 0.23560 0.24956 0.26325 0.27346 0.27615 0.28048 0.28705 0.29270 0.30329 0.30928 0.31678 0.32155 0.32498 0.33513 0.33740 0.34523 0.35024 0.36158 0.36642 0.38525 0.39075 0.39969 0.40166 0.41789 0.42149 0.43947 0.44336 0.44629 0.45123 0.45736 0.46144 0.46546 0.48103 0.48473 0.48941 0.49205 0.49367 0.49960 0.51030 0.51294 0.51497 0.52421 0.53639 0.54115 0.54613 0.55656 0.56334 0.57429 0.57689 0.58514 0.59307 0.60025 0.61807 0.62007 0.62334 0.63771 0.64512 0.65265 0.65523 0.66856 0.68137 0.69380 0.70178 0.70336 0.70991 0.72283 0.73386 0.74595 0.75456 0.76013 0.76257 0.77509 0.78020 0.81288 0.82563 0.82981 0.83355 0.84473 0.86049 0.87023 0.87684 0.88421 0.89320 0.90399 0.90876 0.92088 0.92304 0.94365 0.95194 0.95457 0.96568 0.98563 0.99877 1.00603 1.01520 1.02135 1.02785 1.04675 1.04814 1.07440 1.07678 1.08525 1.09102 1.09830 1.10319 1.11564 1.12503 1.13822 1.14409 1.14627 1.16320 1.17065 1.18408 1.19885 1.21103 1.22285 1.24088 1.25470 1.25788 1.26935 1.28318 1.29847 1.30774 1.31687 1.33082 1.33896 1.34348 1.35021 1.36115 1.36625 1.38596 1.39966 1.40429 1.41518 1.42766 1.44016 1.44376 1.45425 1.46054 1.47932 1.48431 1.49517 1.50478 1.52281 1.52377 1.52569 1.53638 1.54690 1.55309 1.56071 1.57304 1.58634 1.59270 1.59525 1.60811 1.61585 1.62529 1.63088 1.63711 1.64284 1.66361 1.68095 1.69573 1.69710 1.71567 1.72285 1.74137 1.74862 1.75058 1.79127 1.79830 1.82133 1.84223 1.84522 1.85431 1.87856 1.88064 1.89360 1.90390 1.91256 1.91882 1.92780 1.99478 2.00911 2.01931 2.03646 2.04673 2.05319 2.07687 2.08329 2.09581 2.10757 2.11593 2.13286 2.14055 2.16656 2.17698 2.19100 2.19744 2.22176 2.23340 2.24375 2.25775 2.28080 2.28799 2.30317 2.32231 2.33539 2.36204 2.40328 2.40944 2.42683 2.44842 2.45281 2.47522 2.48189 2.51952 2.54992 2.56075 2.56618 2.58286 2.58563 2.61039 2.61452 2.63929 2.65011 2.67583 2.68601 2.70208 2.71502 2.74501 2.75729 2.76290 2.77918 2.79291 2.81163 2.81507 2.82257 2.82578 2.84615 2.85772 2.86983 2.88147 2.89664 2.90477 2.91957 2.93383 2.94121 2.95100 2.95558 2.96272 2.97961 2.98287 3.00515 3.01583 3.01983 3.02322 3.03976 3.05485 3.06233 3.06977 3.08200 3.09043 3.10134 3.11433 3.12430 3.14026 3.14455 3.16144 3.16484 3.18332 3.18839 3.20797 3.21204 3.22094 3.23518 3.24877 3.25645 3.26556 3.27416 3.28838 3.30114 3.31080 3.32033 3.32893 3.33468 3.34411 3.35658 3.36374 3.37640 3.38438 3.38707 3.39671 3.40680 3.41638 3.43199 3.43946 3.45116 3.46237 3.47353 3.48472 3.49536 3.50894 3.51462 3.52518 3.53704 3.53902 3.55298 3.55889 3.56427 3.57420 3.58498 3.59834 3.60509 3.61662 3.64813 3.65857 3.66352 3.68448 3.70246 3.72353 3.73150 3.73569 3.74635 3.75861 3.75983 3.78505 3.79195 3.80306 3.81697 3.82359 3.85856 3.86684 3.88313 3.88759 3.89107 3.89624 3.89733 3.90839 3.92603 3.93497 3.93844 3.94862 3.95926 3.97310 3.99135 4.00927 4.01098 4.01858 4.02955 4.04587 4.05851 4.06384 4.08582 4.10013 4.11503 4.13160 4.14230 4.14986 4.16006 4.16881 4.19436 4.20949 4.22323 4.22423 4.23081 4.24229 4.24990 4.26972 4.29278 4.31446 4.31511 4.32731 4.33753 4.35008 4.35586 4.36987 4.38378 4.39521 4.39833 4.42680 4.45116 4.45712 4.47142 4.48754 4.53777 4.54477 4.55808 4.58728 4.59815 4.60074 4.61091 4.61890 4.63745 4.65212 4.67814 4.69076 4.71566 4.73016 4.75365 4.76021 4.76967 4.78544 4.81888 4.83947 4.86289 4.86897 4.87718 4.90293 4.91475 4.93604 4.95026 4.95387 4.96680 4.97848 4.99280 5.01186 5.01384 5.04499 5.05627 5.07899 5.09518 5.12706 5.12980 5.14162 5.14886 5.16154 5.16722 5.18112 5.18333 5.20321 5.23049 5.25624 5.26387 5.26805 5.27902 5.28782 5.30256 5.31274 5.31552 5.32972 5.36328 5.38854 5.43995 5.44833 5.46526 5.47470 5.48512 5.48850 5.50038 5.51140 5.56145 5.58299 5.59714 5.61543 5.61749 5.64973 5.66633 5.69634 5.73319 5.75704 5.75897 5.79440 5.82721 5.91835 5.97176 5.98282 6.04075 6.04738 6.11851 6.15463 6.15730 6.16658 6.28352 6.31812 6.36429 6.47899 6.48957 6.54676 6.66274 6.79001 6.80135 6.82220 6.90980 7.03947 7.07716 7.18013 7.28911 7.50913 7.55966 15.99056 23.03845 23.10418 23.21810 23.38868 23.53441 23.58483 23.61755 23.74899 32.50402 33.02109 44.07456 44.35166 -19.29800 -19.23155 -14.51483 -14.44325 -10.41191 -10.34552 -10.34094 -10.34062 -10.33930 -10.33847 -10.30871 -10.30803 -6.84432 -1.21356 -1.11780 -1.10538 -1.02670 -0.89584 -0.89033 -0.83145 -0.78603 -0.76593 -0.72488 -0.67814 -0.64817 -0.62223 -0.60891 -0.58530 -0.57810 -0.57302 -0.56735 -0.54196 -0.53722 -0.53118 -0.50067 -0.49264 -0.48006 -0.47767 -0.46412 -0.44377 -0.43469 -0.40726 -0.38761 -0.36934 -0.36090 -0.35966 -0.35666 -0.03450 0.00645 0.03638 0.11034 0.11266 0.12348 0.13060 0.14204 0.15009 0.15134 0.16118 0.16878 0.17262 0.18269 0.18347 0.19210 0.20301 0.20726 0.21064 0.21318 0.22769 0.23623 0.24926 0.26439 0.27506 0.27660 0.28119 0.28796 0.29331 0.30453 0.31040 0.31892 0.32079 0.32547 0.33538 0.33835 0.34601 0.35117 0.36288 0.36969 0.38623 0.39221 0.40299 0.40469 0.41989 0.42317 0.44118 0.44480 0.44885 0.45240 0.45805 0.46226 0.46718 0.48202 0.48554 0.49072 0.49278 0.49550 0.50104 0.51101 0.51372 0.51609 0.52486 0.53777 0.54305 0.54841 0.55944 0.56769 0.57541 0.57878 0.58602 0.59440 0.60274 0.61913 0.62157 0.62496 0.63892 0.64673 0.65394 0.65688 0.67001 0.68304 0.69498 0.70361 0.70508 0.71186 0.72359 0.73514 0.74754 0.75564 0.76178 0.76494 0.77638 0.78147 0.81321 0.82710 0.83243 0.83420 0.84608 0.86167 0.87327 0.87896 0.88509 0.89525 0.90499 0.90917 0.92121 0.92439 0.94430 0.95250 0.95583 0.96658 0.98747 0.99900 1.00691 1.01741 1.02379 1.02864 1.04763 1.04912 1.07578 1.07791 1.08549 1.09161 1.09956 1.10596 1.11766 1.12631 1.13926 1.14516 1.14771 1.16375 1.17172 1.18717 1.20103 1.21223 1.22428 1.24249 1.25690 1.26108 1.27078 1.28409 1.29961 1.31017 1.31936 1.33468 1.34186 1.34670 1.35219 1.36324 1.36772 1.38794 1.40031 1.40534 1.41758 1.42900 1.44342 1.44712 1.45511 1.46243 1.48211 1.48537 1.49634 1.50763 1.52328 1.52523 1.53024 1.53896 1.54762 1.55618 1.56278 1.57472 1.58776 1.59441 1.59659 1.61304 1.61777 1.62696 1.63319 1.64107 1.64564 1.66475 1.68353 1.69831 1.70041 1.71683 1.72587 1.74319 1.75164 1.75295 1.79446 1.80158 1.82317 1.84622 1.84869 1.85932 1.88148 1.88439 1.89670 1.90807 1.91559 1.92198 1.93281 1.99856 2.01447 2.02292 2.03952 2.04997 2.05712 2.07969 2.08595 2.09904 2.11007 2.11929 2.13633 2.14534 2.16991 2.18221 2.19440 2.20137 2.22805 2.23893 2.24851 2.26403 2.28374 2.29174 2.30957 2.32534 2.34042 2.36656 2.40656 2.41687 2.43050 2.45456 2.46036 2.47855 2.48570 2.52239 2.55477 2.56358 2.56967 2.58558 2.58748 2.61288 2.61726 2.63975 2.65389 2.67972 2.68942 2.70381 2.71826 2.74797 2.76088 2.76560 2.78162 2.79545 2.81452 2.81789 2.82386 2.82650 2.84734 2.85899 2.87023 2.88343 2.89923 2.90780 2.92225 2.93494 2.94392 2.95254 2.95697 2.96382 2.98146 2.98630 3.00704 3.01827 3.02159 3.02506 3.04184 3.05693 3.06439 3.07152 3.08509 3.09458 3.10449 3.11779 3.12675 3.14299 3.14580 3.16324 3.16824 3.18447 3.19044 3.21017 3.21623 3.22302 3.23801 3.25120 3.25868 3.26951 3.27605 3.29020 3.30317 3.31429 3.32321 3.33122 3.33611 3.34687 3.35955 3.36524 3.37809 3.38568 3.38746 3.39808 3.40834 3.41785 3.43598 3.44309 3.45405 3.46319 3.47529 3.48740 3.49845 3.51196 3.51644 3.52680 3.53797 3.54102 3.55493 3.56002 3.56643 3.57508 3.58684 3.59900 3.60612 3.61848 3.64955 3.65992 3.66681 3.68621 3.70487 3.72607 3.73304 3.73708 3.74774 3.76051 3.76155 3.78831 3.79412 3.80609 3.81899 3.82485 3.86079 3.86870 3.88476 3.88902 3.89218 3.89738 3.89859 3.90999 3.92754 3.93730 3.94038 3.95093 3.96233 3.97442 3.99214 4.01173 4.01257 4.01951 4.03054 4.04705 4.05945 4.06457 4.08734 4.10159 4.11644 4.13349 4.14392 4.15028 4.16154 4.17003 4.19540 4.21100 4.22431 4.22564 4.23203 4.24376 4.25225 4.27218 4.29670 4.31536 4.31792 4.32840 4.33904 4.35122 4.35876 4.37192 4.38469 4.39665 4.40012 4.42825 4.45242 4.45908 4.47263 4.49194 4.54024 4.54555 4.55981 4.58912 4.59980 4.60242 4.61252 4.61987 4.63964 4.65338 4.68047 4.69223 4.71696 4.73142 4.75443 4.76175 4.77305 4.78788 4.82000 4.84182 4.86499 4.87200 4.88012 4.91166 4.91799 4.93773 4.95275 4.96122 4.96935 4.98120 4.99701 5.01371 5.01565 5.04873 5.05938 5.08381 5.09666 5.12819 5.13299 5.14723 5.15179 5.16237 5.17285 5.18230 5.18651 5.20993 5.23133 5.25771 5.26513 5.27180 5.28161 5.29101 5.30532 5.31486 5.31705 5.33118 5.36528 5.38939 5.44164 5.45015 5.46897 5.47802 5.48945 5.48994 5.50299 5.51400 5.56319 5.58268 5.59899 5.61643 5.61900 5.65137 5.66716 5.69747 5.73599 5.75862 5.76258 5.79543 5.82877 5.92011 5.97378 5.98517 6.04237 6.04927 6.11953 6.15641 6.15913 6.16830 6.28449 6.32129 6.36604 6.48027 6.49408 6.54776 6.66717 6.79107 6.80316 6.82429 6.91332 7.04157 7.07832 7.18165 7.29039 7.50978 7.56038 15.99460 23.04408 23.10566 23.21873 23.38795 23.53517 23.58618 23.61737 23.74847 32.50917 33.02197 44.07580 44.35219 2-A. 0.8456 1.2125 0.0037 1.4782 -72.3317 -74.3858 -80.9451 -8.9268 0.2838 -4.4951 3.5558 1.5018 -5.0576 -8.9268 0.2838 -4.4951 86.2418 -10.9476 -8.1338 9.1856 13.4220 7.7334 12.7358 -7.3707 -3.5989 4.9638 -3207.3032 -652.4524 -256.1217 -269.7363 17.8378 1.6688 -21.3748 2.4284 -10.9888 -669.8999 -620.8726 -167.2761 -29.5641 -1.3846 -13.3143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2025-07-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-596.8484216 S2=0.802279 S2-1=0. S2A=0.751569 RMSD=5.461e-09 Dipole=-0.3329943,0.4768077,-0.0037319 Quadrupole=2.6350134,1.1606719,-3.7956853,6.6412308,0.169086,3.3114432 PG=C01 [X(C8H12B1N2O2)] 0 1.475468966 -0.9201696523 -0.5216793702 0 2.4894316448 -1.6743210498 0.0291709602 0 3.760327577 0.1691608085 0.3605540275 0 2.7857219995 0.9768997517 -0.183263131 0 0.5218102403 -1.3422062607 -0.8373897727 0 2.3553842095 -2.7567093978 0.1129309025 0 4.6902667755 0.6247305146 0.7140110337 0 2.8989354677 2.0558067635 -0.2836001981 0 1.6084531551 0.4410391684 -0.6408550171 0 3.6439689487 -1.1612534123 0.4781310385 0 0.4773030479 1.2861252832 -1.0937607936 0 0.7546187795 2.4441026737 -1.3009393512 0 -0.329366528 0.7104817841 -1.7788394873 0 -0.4312017138 1.4658866758 0.798630483 0 0.0292336431 0.5816774888 1.2485866517 0 -1.7531774548 1.3756173115 0.4331393873 0 -2.3458485442 2.2542282703 0.1703655157 0 -0.0104729067 2.4354446223 1.0742098307 0 -2.3723767747 0.0572336306 0.2478010692 0 -3.6858020096 0.1504615775 -0.0009691593 0 -1.7821122043 -1.0006261403 0.2945084046 0 -4.3715557776 -1.0704836232 -0.2098088148 0 -3.954425354 -1.6126123639 -1.0712623818 0 -4.2987140813 -1.7192590434 0.6754503106 0 -5.4181231053 -0.8075933807 -0.399930138