Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 8-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 59 60 294 (5D, 7F) def2SVP 84 84 C1[X(C9H14BN2O4)] C1[X(C9H14BN2O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 210.9183 0 2 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9;14/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4);/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,6.2;/rA:30nC3C3C3C3HHHHNN2BHHH0C3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.4209,.7204,.3905;3.5896,.6764,-.3639;3.4882,-1.5833,-.4491;2.3176,-1.5732,.3031;1.9712,1.6523,.7433;4.1015,1.6056,-.6288;3.9153,-2.533,-.7831;1.785,-2.4803,.5901;1.7892,-.4154,.7146;4.1253,-.4658,-.784;.4014,-.3826,1.5293;.2963,-1.4671,2.0818;.4784,.5605,2.3024;-.6475,-.1856,.4688;-1.6422,.2374,-.6066;-1.6401,1.5923,-.0544;-2.5921,-.8024,-.1951;-3.4805,-.6866,.6086;-2.4795,2.0924,.6452;-2.3252,-1.9453,-.8507;-.5299,2.2589,-.4581;-3.1246,-3.0591,-.4966;-2.7808,-3.8943,-1.1168;-3.0017,-3.3021,.5691;-4.1889,-2.8566,-.6868;-.3891,3.5743,.0531;-.3301,3.5601,1.1513;.5392,3.9729,-.3722;-1.2414,4.2024,-.2431;-.8817,-.0308,-1.3404; /usr/local/CompChem/Gaussian/g16/g16 Output=pyrazine_BH2_2COOMe_TS.log chk=pyrazine_BH2_2COOMe_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 26 27 28 29 30 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 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 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 15 15 15 16 16 17 17 20 21 22 22 22 26 26 26 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 17 30 19 21 18 20 22 26 23 24 25 27 28 29 1.3916 1.0933 1.3394 1.0935 1.3297 1.3915 1.0935 1.3292 1.0904 1.3376 1.6096 1.2217 1.2219 1.5045 1.5248 1.4631 1.4673 1.0903 1.2017 1.3564 1.2036 1.3443 1.416 1.4182 1.0957 1.0999 1.1 1.0998 1.0962 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 14 14 14 16 16 17 15 15 19 15 15 18 17 16 20 20 20 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 16 17 30 17 30 30 19 21 21 18 20 20 22 26 23 24 25 24 25 25 27 28 29 28 29 29 123.1854 120.0302 116.7841 119.845 122.46 117.6949 119.9941 122.2292 117.7764 123.1751 120.3247 116.5002 118.2426 120.7888 120.9281 116.7117 106.5584 106.3613 104.3003 113.8563 112.024 112.8821 89.4172 91.5949 87.2136 123.4561 118.7435 117.7723 127.1672 110.1158 122.7126 126.6534 109.7046 123.6408 115.7649 115.4551 106.3123 110.6728 110.9876 110.1791 110.2443 108.4461 110.6881 106.3465 110.8431 110.2863 108.5417 110.1338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 11 11 14 14 15 15 24 24 -1 -2 188.473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 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 14 14 17 17 30 30 14 14 16 16 30 30 15 19 15 18 17 17 17 16 16 16 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 20 20 20 21 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 22 22 22 26 26 26 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 16 17 30 16 17 30 16 17 30 19 21 19 21 19 21 18 20 18 20 18 20 26 26 22 22 23 24 25 27 28 29 0.0393 179.9016 179.8521 -0.2856 0.4788 -177.2265 -179.6967 2.598 0.0289 179.8939 0.1189 -179.9718 -179.7221 0.1872 0.0199 -179.8245 -0.4333 177.2686 179.4819 -2.8162 -156.8032 -34.9977 84.5429 25.5534 147.359 -93.1005 -103.5026 133.2631 15.6086 140.1639 16.9296 -100.725 9.4335 -113.8008 128.5447 -102.0663 78.6871 -10.5397 170.2137 171.4325 -7.8142 91.475 -88.1285 1.1196 -178.4839 179.1653 -0.4381 -177.8475 2.866 176.7793 -2.8386 179.9379 -60.4196 60.0423 60.8543 -179.3452 -59.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 310 A 294 A 498 310 1078.0667334464 30 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 87 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02913 0.00145 0.00222 0.00258 0.00341 0.00393 0.00562 0.01044 0.01514 0.01612 0.01909 0.01967 0.02241 0.02268 0.02537 0.03058 0.03131 0.03251 0.03334 0.03631 0.03975 0.03994 0.04443 0.04814 0.05111 0.05624 0.05963 0.07679 0.07878 0.08241 0.08278 0.08435 0.08460 0.11125 0.11407 0.11872 0.12050 0.12712 0.13106 0.13247 0.13386 0.16147 0.17719 0.18864 0.18964 0.18985 0.19071 0.19494 0.21708 0.22455 0.22485 0.22714 0.22948 0.23121 0.25770 0.25926 0.26111 0.27504 0.28501 0.30910 0.34422 0.34474 0.34519 0.34612 0.35379 0.35521 0.36302 0.36348 0.36889 0.37127 0.37392 0.39223 0.39592 0.40106 0.42274 0.45703 0.47761 0.49078 0.49781 0.50059 0.56911 0.60700 0.92487 0.94203 3.291878289e-09 -2.00748384e-08 Linear search 1 2 0.00039523 0.00000008 0.00000007 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 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.62498 2.06454 2.54382 2.06606 2.51500 2.62646 2.06634 2.51292 2.05938 2.53729 2.95435 2.29317 2.29626 2.50099 3.02615 2.77372 2.77948 2.06380 2.26939 2.57389 2.27191 2.55645 2.67326 2.67723 2.07163 2.07909 2.07886 2.07829 2.07201 2.07785 2.15510 2.09392 2.03352 2.08939 2.13948 2.05430 2.09098 2.13685 2.05536 2.14952 2.09787 2.03580 2.06157 2.09405 2.12584 2.03663 1.92427 1.91934 1.76222 2.07655 1.91877 1.83453 1.74384 1.73445 1.65398 2.13881 2.02749 2.01419 2.23640 1.91328 2.13294 2.23131 1.90575 2.14557 2.01841 2.01465 1.85697 1.93781 1.93889 1.92199 1.92037 1.88810 1.93647 1.85720 1.93683 1.92229 1.89110 1.92016 3.38764 3.37569 0.03891 -3.09989 3.14016 0.00136 -0.00937 -3.08904 3.09462 0.01495 0.00637 -3.13248 -0.00032 3.13825 -3.14040 -0.00183 -0.00614 3.13693 0.00960 3.08808 -3.13482 -0.05634 3.13744 -0.82240 1.10911 0.06011 2.38345 -1.96821 -2.01089 2.03999 0.01635 2.26717 0.03486 -1.98878 -0.07074 -2.30305 1.95649 -1.73270 1.37295 0.15092 -3.02661 2.79884 -0.37869 1.71330 -1.39291 -0.17522 3.00176 -2.82658 0.35040 -3.09162 0.01656 3.09774 -0.01056 -3.13918 -1.04788 1.05407 1.05466 -3.13748 -1.04880 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00001 -0.00000 0.00005 -0.00030 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00002 -0.00009 0.00001 0.00008 -0.00010 0.00003 0.00008 0.00005 -0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00013 0.00024 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00005 0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 -0.00005 -0.00012 -0.00004 -0.00019 -0.00004 0.00004 -0.00011 0.00018 0.00010 0.00013 0.00024 0.00015 0.00018 0.00016 0.00007 0.00011 -0.00012 -0.00012 0.00001 -0.00000 -0.00017 -0.00018 -0.00010 -0.00011 -0.00019 -0.00021 -0.00000 -0.00002 -0.00006 -0.00007 0.00001 -0.00001 0.00058 0.00059 0.00060 -0.00019 -0.00019 -0.00020 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 0.00005 -0.00030 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00002 -0.00009 0.00001 0.00008 -0.00010 0.00003 0.00008 0.00005 -0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00013 0.00024 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00005 0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 -0.00005 -0.00012 -0.00004 -0.00019 -0.00004 0.00004 -0.00011 0.00018 0.00010 0.00013 0.00024 0.00015 0.00018 0.00016 0.00007 0.00011 -0.00012 -0.00012 0.00001 -0.00000 -0.00017 -0.00018 -0.00010 -0.00011 -0.00019 -0.00021 -0.00000 -0.00002 -0.00006 -0.00007 0.00001 -0.00001 0.00058 0.00059 0.00060 -0.00019 -0.00019 -0.00020 2.62498 2.06454 2.54383 2.06606 2.51500 2.62646 2.06634 2.51292 2.05938 2.53730 2.95431 2.29316 2.29626 2.50103 3.02584 2.77374 2.77949 2.06381 2.26939 2.57390 2.27191 2.55645 2.67326 2.67724 2.07163 2.07908 2.07886 2.07829 2.07202 2.07785 2.15510 2.09392 2.03351 2.08939 2.13949 2.05430 2.09098 2.13685 2.05535 2.14952 2.09787 2.03580 2.06157 2.09404 2.12585 2.03662 1.92432 1.91936 1.76213 2.07656 1.91885 1.83443 1.74387 1.73453 1.65403 2.13881 2.02744 2.01417 2.23641 1.91327 2.13294 2.23130 1.90574 2.14559 2.01844 2.01467 1.85698 1.93781 1.93888 1.92200 1.92035 1.88812 1.93647 1.85720 1.93683 1.92229 1.89110 1.92015 3.38750 3.37593 0.03892 -3.09986 3.14016 0.00138 -0.00940 -3.08900 3.09457 0.01498 0.00637 -3.13246 -0.00032 3.13825 -3.14040 -0.00184 -0.00615 3.13692 0.00963 3.08803 -3.13480 -0.05640 3.13732 -0.82244 1.10893 0.06007 2.38349 -1.96833 -2.01071 2.04008 0.01647 2.26741 0.03502 -1.98859 -0.07058 -2.30298 1.95660 -1.73282 1.37282 0.15093 -3.02661 2.79867 -0.37887 1.71320 -1.39302 -0.17541 3.00155 -2.82659 0.35037 -3.09168 0.01649 3.09775 -0.01057 -3.13860 -1.04730 1.05467 1.05447 -3.13766 -1.04900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001206 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.391476e-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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 15 15 15 16 16 17 17 20 21 22 22 22 26 26 26 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 17 30 19 21 18 20 22 26 23 24 25 27 28 29 1.3891 1.0925 1.3461 1.0933 1.3309 1.3899 1.0935 1.3298 1.0898 1.3427 1.5634 1.2135 1.2151 1.3235 1.6014 1.4678 1.4708 1.0921 1.2009 1.362 1.2022 1.3528 1.4146 1.4167 1.0963 1.1002 1.1001 1.0998 1.0965 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 14 14 14 16 16 17 15 15 19 15 15 18 17 16 20 20 20 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 16 17 30 17 30 30 19 21 21 18 20 20 22 26 23 24 25 24 25 25 27 28 29 28 29 29 123.4779 119.9726 116.5118 119.7135 122.5833 117.703 119.8043 122.4324 117.7632 123.1583 120.199 116.6425 118.1194 119.9803 121.8015 116.69 110.2523 109.97 100.9677 118.9776 109.9375 105.111 99.9148 99.3766 94.766 122.545 116.1666 115.4047 128.1366 109.6226 122.2084 127.8445 109.1914 122.9323 115.6464 115.4308 106.3967 111.0281 111.0905 110.1222 110.0291 108.1802 110.9517 106.4095 110.9724 110.1393 108.352 110.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 11 14 15 24 -1 194.0974 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 14 14 17 17 30 30 14 14 16 16 30 30 15 19 15 18 17 17 17 16 16 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 20 20 20 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 22 22 22 26 26 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 16 17 30 16 17 30 16 17 30 19 21 19 21 19 21 18 20 18 20 18 20 26 26 22 22 23 24 25 27 28 2.2291 -177.6107 179.9177 0.0779 -0.5369 -176.9889 177.3087 0.8566 0.365 -179.4779 -0.0181 179.8087 -179.9315 -0.1047 -0.352 179.733 0.55 176.9339 -179.6121 -3.2283 179.762 -47.1202 63.5476 3.444 136.5619 -112.7704 -115.2155 116.8826 0.9366 129.8994 1.9975 -113.9486 -4.0532 -131.9551 112.0989 -99.2767 78.6642 8.6473 -173.4119 160.3618 -21.6974 98.1648 -79.8077 -10.0396 171.988 -161.9514 20.0762 -177.1369 0.949 177.4873 -0.6051 -179.8617 -60.0394 60.3936 60.4278 -179.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0184601758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 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4.911317 5.325977 2.623822 5.920877 1.416732 7.206965 7.935436 7.486536 7.435177 0.000000 4.686127 5.788194 7.300914 6.488907 3.636745 5.827011 8.378379 7.034026 5.146487 7.022275 4.497411 5.524606 3.691859 4.102591 3.982523 2.656390 5.159424 5.428232 2.630132 6.257155 2.081091 7.479405 8.267871 7.601666 7.754441 1.099783 0.000000 4.211743 4.962184 6.875148 6.386234 3.135611 4.691635 7.966623 7.161126 5.103918 6.284828 5.002962 6.182680 4.348088 4.645014 4.332786 3.247976 5.719692 6.265099 3.694552 6.593649 2.021640 7.941753 8.577721 8.278658 8.225328 1.096463 1.800590 0.000000 5.225040 6.103098 7.829481 7.195693 4.173536 5.937868 8.905160 7.846098 5.901519 7.373661 5.492502 6.567820 4.978216 4.758721 4.012148 2.654171 5.137887 5.405953 2.614418 6.218429 2.081164 7.429918 8.212108 7.759450 7.497365 1.099550 1.783260 1.799059 0.000000 2.787335 3.595098 4.423694 3.810735 2.612307 4.037238 5.336860 4.378126 2.954532 4.361935 3.048360 3.879001 3.644631 2.011891 1.092115 2.181951 2.175852 3.289629 3.292181 2.433455 2.462223 3.843116 4.301652 4.400656 4.301465 3.873040 4.425135 4.341209 4.321237 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0196,.9618,-.0448;3.0688,.9042,-.9533;3.8079,-1.0292,-.034;2.7715,-1.007,.8917;1.255,1.7421,-.0559;3.1767,1.6887,-1.7071;4.5314,-1.849,-.0203;2.6327,-1.7775,1.6498;1.8809,-.0022,.8845;3.9644,-.0803,-.9524;.6609,.0244,1.8616;.7077,-.9234,2.6179;.5234,1.1399,2.3236;-.3443,-.1241,1.0135;-1.2434,-.013,-.3069;-1.8464,1.3079,-.0916;-2.0093,-1.2624,-.1811;-3.12,-1.4059,.2561;-2.9387,1.5635,.337;-1.2465,-2.2961,-.6049;-.9481,2.279,-.4158;-1.8341,-3.5778,-.4906;-1.0941,-4.2924,-.8695;-2.08,-3.8073,.5569;-2.759,-3.6436,-1.0826;-1.383,3.6088,-.1931;-1.616,3.7737,.869;-.5581,4.2607,-.5042;-2.283,3.8327,-.7837;-.3972,-.0495,-.9963; 0.5842576 0.3631968 0.2512918 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 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= 310 310 310 310 310 MxSgAt= 30 MxSgA2= 30. 1 0.7649 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9060 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 3.00D-14 1.08D-09 XBig12= 2.58D-01 1.24D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.00D-14 1.08D-09 XBig12= 3.02D-02 4.01D-02. 87 vectors produced by pass 2 Test12= 3.00D-14 1.08D-09 XBig12= 8.24D-04 6.93D-03. 87 vectors produced by pass 3 Test12= 3.00D-14 1.08D-09 XBig12= 2.02D-05 1.06D-03. 87 vectors produced by pass 4 Test12= 3.00D-14 1.08D-09 XBig12= 2.46D-07 7.85D-05. 87 vectors produced by pass 5 Test12= 3.00D-14 1.08D-09 XBig12= 2.14D-09 6.30D-06. 87 vectors produced by pass 6 Test12= 3.00D-14 1.08D-09 XBig12= 1.79D-11 4.62D-07. 64 vectors produced by pass 7 Test12= 3.00D-14 1.08D-09 XBig12= 1.64D-13 3.79D-08. 22 vectors produced by pass 8 Test12= 3.00D-14 1.08D-09 XBig12= 1.34D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 695 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 192.975 -9.493 164.980 -22.594 3.957 126.723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H H H N N B H H H C C C O O O O C H H H C H H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.01524 -0.01140 -0.01120 0.01549 -0.00119 0.00046 0.00047 -0.00114 -0.02440 0.02129 0.13583 -0.00127 -0.00239 -0.01090 0.10353 -0.02810 -0.03061 0.02088 0.02084 -0.00305 -0.00553 -0.00105 0.00001 0.00051 0.00044 -0.00054 0.00032 0.00002 0.00024 -0.00661 17.13795 -12.81033 -12.58810 17.41348 -5.30025 2.04668 2.10164 -5.11756 -7.88388 6.87909 194.82885 -5.69578 -10.69355 -48.70727 116.38287 -31.58579 -34.41410 -12.65931 -12.63496 1.84643 3.34974 -1.18263 0.04175 2.29147 1.97879 -0.60175 1.45037 0.07958 1.08533 -29.54400 6.11525 -4.57104 -4.49175 6.21356 -1.89126 0.73031 0.74992 -1.82607 -2.81317 2.45463 69.51978 -2.03240 -3.81572 -17.37997 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8 8 8 6 1 1 1 6 1 1 1 1 0.002570962 0.005858520 -0.001924209 -0.001737507 0.001364149 0.001412449 -0.001938850 -0.000652415 0.001367139 0.002893676 -0.005913424 -0.003300228 0.000511151 -0.002222486 -0.001313010 -0.000060381 -0.000004261 0.000124386 -0.000133999 -0.000026344 0.000165200 0.000255249 -0.000120632 -0.000410793 -0.019125043 0.002598690 0.005568542 0.000765973 0.000274146 -0.000780754 0.010426359 -0.002226687 -0.005597536 -0.005949890 0.000716712 -0.005887824 -0.007213940 0.002053103 -0.006981796 0.017806693 -0.002845429 0.016271809 0.025566814 -0.012216187 0.022392960 -0.012999461 0.010271739 -0.010169603 -0.013461153 0.008374346 -0.005906490 0.001835614 -0.003686481 -0.000184658 0.003193394 0.000538680 0.001637019 0.001360981 -0.004965388 -0.000123117 0.002820871 0.000475397 0.002160190 0.000510744 0.001361628 0.000161832 -0.000098656 -0.000327286 -0.000215982 -0.000537329 -0.000405823 0.000148741 0.000047729 -0.000225231 0.000169798 -0.001315088 -0.003466022 -0.000986068 -0.000263630 0.000643080 0.000508648 0.000247132 0.000349882 -0.000424148 0.000164908 0.000622639 0.000466647 -0.006143321 0.003801387 -0.008349146 0.025566814 0.006336481 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7663 0.7648 0.7635 0.7615 0.7601 0.7627 0.7619 0.7625 0.7625 0.7615 0.7609 0.7612 0.7612 0.7606 0.7614 0.7621 0.7631 0.7623 0.7603 0.7617 0.7621 0.7617 0.7614 0.7617 0.7618 0.7619 0.7609 0.7598 0.7619 0.7618 0.7626 0.7617 0.7598 0.7592 0.7603 0.7613 0.7619 0.7610 0.7607 0.7616 0.7618 0.7638 0.7623 0.7615 0.7618 0.7618 0.7618 0.7625 0.7621 0.7616 0.7611 0.7617 0.7613 0.7618 0.7619 0.7621 0.7610 0.7618 0.7621 0.7615 0.7605 0.7603 0.7614 0.7621 0.7620 0.7613 0.7620 0.7617 0.7620 0.7619 0.7619 0.7613 0.7619 0.7617 0.7619 0.7618 0.7619 0.7619 0.7618 0.7619 0.7619 0.7619 0.7619 0.7619 0.7619 open 1 1 1 -785.738902563885 -785.738959433649 -0.000056869765 -785.738963189100 -0.000003755450 -785.738963355373 -0.000000166273 -785.738963487655 -0.000000132283 -785.738963492655 -0.000000005000 -785.738963494627 -0.000000001971 -785.738963495027 -0.000000000401 -785.738963495248 -0.000000000221 -785.738963495362 -0.000000000115 -785.738963495399 -0.000000000036 -785.738963495428 -0.000000000029 -785.738963495425 0.000000000003 -785.738963495 13 0.7619 7.784613692848e+02 -4.007737703200e+03 1.355555755461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7619 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H H H N N B H H H C C C O O O O C H H H C H H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.01242 -0.00952 -0.00838 0.01500 -0.00100 0.00039 0.00037 -0.00092 -0.02510 0.01733 0.09039 -0.00056 -0.00406 0.00631 0.18813 -0.03550 -0.03526 0.02820 0.03025 -0.00323 -0.00394 -0.00108 0.00001 0.00055 0.00051 -0.00091 0.00049 0.00001 0.00047 -0.00842 13.96416 -10.70337 -9.42055 16.86114 -4.48435 1.75001 1.64400 -4.09164 -8.10924 5.59800 129.65713 -2.50631 -18.15231 28.21731 211.49526 -39.91031 -39.63689 -17.09211 -18.34018 1.95794 2.38953 -1.21589 0.03967 2.47916 2.28945 -1.02803 2.19074 0.03183 2.11628 -37.63869 4.98276 -3.81923 -3.36149 6.01648 -1.60013 0.62445 0.58662 -1.46000 -2.89358 1.99750 46.26489 -0.89431 -6.47720 10.06864 75.46677 -14.24099 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2.92302 2.95271 2.96968 2.99107 2.99871 3.04636 3.06054 3.07876 3.08547 3.12772 3.13081 3.16236 3.16942 3.19416 3.25048 3.29832 3.33245 3.34248 3.40937 3.51810 3.55549 3.70094 3.70803 3.72382 3.79045 3.82083 -19.29895 -19.29019 -19.23141 -19.22639 -14.56341 -14.50237 -10.41965 -10.41537 -10.39861 -10.39414 -10.39095 -10.39011 -10.35232 -10.34635 -10.32190 -6.83134 -1.19450 -1.18836 -1.14641 -1.09965 -1.09143 -1.06585 -0.92585 -0.87175 -0.82563 -0.81180 -0.80644 -0.77418 -0.70752 -0.67478 -0.66737 -0.64096 -0.61757 -0.60139 -0.59538 -0.58734 -0.57663 -0.57637 -0.56677 -0.56401 -0.54277 -0.53887 -0.52116 -0.50304 -0.49938 -0.49175 -0.48174 -0.46748 -0.46466 -0.44297 -0.43435 -0.40203 -0.39751 -0.39252 -0.38264 -0.37841 -0.37337 -0.35576 -0.34163 -0.05691 -0.01359 -0.00106 0.10022 0.12681 0.14226 0.15400 0.15716 0.16385 0.16485 0.17149 0.18425 0.19518 0.19993 0.20915 0.21197 0.21888 0.22656 0.23286 0.24279 0.24894 0.25636 0.27151 0.29205 0.30148 0.31858 0.33338 0.33990 0.35212 0.35976 0.37766 0.38308 0.40211 0.42020 0.43888 0.44615 0.46438 0.46846 0.48848 0.49166 0.50345 0.51671 0.52347 0.53228 0.53890 0.54538 0.55518 0.56017 0.57091 0.57606 0.58057 0.60380 0.61080 0.63821 0.64210 0.64694 0.67740 0.68431 0.69469 0.70564 0.71517 0.72327 0.72817 0.73099 0.73728 0.74038 0.74490 0.74880 0.75776 0.76527 0.77044 0.77247 0.78601 0.79158 0.80330 0.80895 0.82178 0.82531 0.83338 0.83808 0.87152 0.88155 0.91838 0.93157 0.93468 0.94403 0.95397 0.97743 0.98994 1.04606 1.05532 1.06668 1.08108 1.10118 1.10869 1.13241 1.15270 1.15713 1.16155 1.18247 1.20892 1.21858 1.22859 1.25023 1.26320 1.28028 1.30856 1.31496 1.34664 1.34933 1.35502 1.36654 1.37174 1.39297 1.40664 1.42503 1.44628 1.45617 1.48476 1.51115 1.52847 1.53725 1.54860 1.56501 1.56979 1.59165 1.59950 1.60295 1.65115 1.66851 1.67949 1.68965 1.71371 1.72050 1.72754 1.77412 1.78660 1.80282 1.81013 1.81820 1.82469 1.82762 1.84492 1.84775 1.86093 1.86590 1.87583 1.88578 1.89148 1.92122 1.92881 1.93360 1.94054 1.96551 1.97506 1.98549 1.98847 2.00305 2.01384 2.02584 2.03899 2.04190 2.06089 2.06768 2.07678 2.09470 2.10052 2.13956 2.16069 2.17962 2.19694 2.22191 2.24184 2.24866 2.31264 2.32151 2.35775 2.37989 2.39406 2.39989 2.40322 2.42798 2.44717 2.46688 2.46945 2.49052 2.49215 2.54969 2.57006 2.58635 2.59023 2.64534 2.66357 2.69116 2.69562 2.72347 2.73564 2.74111 2.74414 2.74565 2.75254 2.76423 2.77856 2.79763 2.82484 2.89385 2.89511 2.90008 2.90825 2.93006 2.95556 2.97214 2.99305 3.00071 3.05075 3.06182 3.08055 3.08717 3.12873 3.13160 3.16437 3.17016 3.19461 3.25149 3.30214 3.33525 3.34727 3.40982 3.51908 3.55661 3.70202 3.70843 3.72522 3.79215 3.82323 2-A. 2.75339044e+00 -8.60633442e-02 -8.54806736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9984 -0.2188 -2.1727 7.3312 -106.4708 -75.0617 -99.4980 -1.9224 8.1562 -3.4195 -12.7939 18.6151 -5.8212 -1.9224 8.1562 -3.4195 49.4687 -0.4089 -27.5940 -9.5852 -21.0688 1.5013 -15.9275 -0.0789 -11.5779 -12.2291 -3508.6803 -1688.1816 -518.1598 -74.8997 145.8045 3.7002 -0.0400 -12.8610 -9.1287 -776.0269 -623.1275 -401.4703 -30.5053 11.5817 5.1305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -785.7389635 0.761865 0. 0.750118 6.564E-9 2.898E-6 -8.7357066,13.8291915,-5.0934849,3.5715788,5.7698289,-1.6895641 C01 [X(C9H14B1N2O4)] 2.6440271 -0.6432881 -0.9563271 -0.000003389 -0.000001792 -0.000000788 0.000000992 0.000000163 -0.000000412 -0.000000536 -0.000000263 0.000000013 -0.000003438 0.000000249 0.000000486 -0.000004071 0.000001053 -0.000000108 0.000000384 -0.000002024 -0.000000381 -0.000000954 -0.000001532 0.000001431 -0.000001077 -0.000000101 0.000001068 0.000003478 0.000000169 -0.000000184 -0.000000326 -0.000002679 0.000001149 -0.000012142 -0.000003004 -0.000003723 0.000001250 0.000001141 0.000002641 -0.000000191 0.000001202 -0.000000910 0.000011035 0.000003081 0.000009813 -0.000005357 -0.000001879 -0.000003664 0.000005218 0.000003500 -0.000002914 0.000001179 -0.000001575 0.000004492 0.000000615 0.000005373 -0.000000578 -0.000001127 -0.000000942 -0.000000065 -0.000004096 0.000000856 -0.000001872 0.000004024 -0.000003882 0.000001517 -0.000000690 -0.000002058 0.000000009 -0.000001420 -0.000001111 0.000002223 -0.000000482 0.000001421 0.000000379 0.000000653 0.000000784 -0.000000519 0.000002497 0.000000533 -0.000003176 0.000001585 0.000000719 -0.000001490 0.000001419 0.000000721 -0.000001510 0.000002531 0.000000584 -0.000001866 0.000002434 0.000001294 -0.000001063 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0847,.4508,-.0051;3.083,.2541,-.9507;3.3315,-1.8995,-.2954;2.3369,-1.7422,.6626;1.5343,1.3881,.1042;3.3756,1.0766,-1.6089;3.8324,-2.8653,-.4053;2.0179,-2.5443,1.3278;1.7193,-.5588,.8069;3.7105,-.9101,-1.099;.5481,-.3592,1.8231;.3655,-1.3767,2.4588;.6902,.69,2.4193;-.4674,-.1533,.9996;-1.319,.3355,-.2653;-1.5793,1.7257,.1272;-2.3667,-.6969,-.2623;-3.4764,-.6203,.1939;-2.5735,2.1829,.6218;-1.8823,-1.8236,-.8332;-.4725,2.483,-.1106;-2.765,-2.9289,-.8517;-2.2244,-3.7485,-1.3393;-3.0541,-3.2204,.169;-3.681,-2.6945,-1.4141;-.5676,3.8402,.2845;-.7474,3.9232,1.3663;.3901,4.3064,.0241;-1.3886,4.347,-.2429;-.5112,.1812,-.9838; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C9H14BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0847,.4508,-.0051;3.083,.2541,-.9507;3.3315,-1.8995,-.2954;2.3369,-1.7422,.6626;1.5343,1.3881,.1042;3.3756,1.0766,-1.6089;3.8324,-2.8653,-.4053;2.0179,-2.5443,1.3278;1.7193,-.5588,.8069;3.7105,-.9101,-1.099;.5481,-.3592,1.8231;.3655,-1.3767,2.4588;.6902,.69,2.4193;-.4674,-.1533,.9996;-1.319,.3355,-.2653;-1.5793,1.7257,.1272;-2.3667,-.6969,-.2623;-3.4764,-.6203,.1939;-2.5736,2.1829,.6218;-1.8823,-1.8236,-.8332;-.4725,2.483,-.1106;-2.765,-2.9289,-.8517;-2.2244,-3.7485,-1.3393;-3.0541,-3.2204,.169;-3.681,-2.6945,-1.4141;-.5676,3.8402,.2845;-.7474,3.9232,1.3663;.3901,4.3064,.0241;-1.3886,4.347,-.2429;-.5112,.1812,-.9838; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 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 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 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 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_2COOMe_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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 15 15 15 16 16 17 17 20 21 22 22 22 26 26 26 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 17 30 19 21 18 20 22 26 23 24 25 27 28 29 1.3891 1.0925 1.3461 1.0933 1.3309 1.3899 1.0935 1.3298 1.0898 1.3427 1.5634 1.2135 1.2151 1.3235 1.6014 1.4678 1.4708 1.0921 1.2009 1.362 1.2022 1.3528 1.4146 1.4167 1.0963 1.1002 1.1001 1.0998 1.0965 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 14 14 14 16 16 17 15 15 19 15 15 18 17 16 20 20 20 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 16 17 30 17 30 30 19 21 21 18 20 20 22 26 23 24 25 24 25 25 27 28 29 28 29 29 123.4779 119.9726 116.5118 119.7135 122.5833 117.703 119.8043 122.4324 117.7632 123.1583 120.199 116.6425 118.1194 119.9803 121.8015 116.69 110.2523 109.97 100.9677 118.9776 109.9375 105.111 99.9148 99.3766 94.766 122.545 116.1666 115.4047 128.1366 109.6226 122.2084 127.8445 109.1914 122.9323 115.6464 115.4308 106.3967 111.0281 111.0905 110.1222 110.0291 108.1802 110.9517 106.4095 110.9724 110.1393 108.352 110.0173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 11 11 14 14 15 15 24 24 -1 -2 194.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 193.4127 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 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 14 14 17 17 30 30 14 14 16 16 30 30 15 19 15 18 17 17 17 16 16 16 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 20 20 20 21 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 22 22 22 26 26 26 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 16 17 30 16 17 30 16 17 30 19 21 19 21 19 21 18 20 18 20 18 20 26 26 22 22 23 24 25 27 28 29 2.2291 -177.6107 179.9177 0.0779 -0.5369 -176.9889 177.3087 0.8566 0.365 -179.4779 -0.0181 179.8087 -179.9315 -0.1047 -0.352 179.733 0.55 176.9339 -179.6121 -3.2283 179.762 -47.1202 63.5476 3.444 136.5619 -112.7704 -115.2155 116.8826 0.9366 129.8994 1.9975 -113.9486 -4.0532 -131.9551 112.0989 -99.2767 78.6642 8.6473 -173.4119 160.3618 -21.6974 98.1648 -79.8077 -10.0396 171.988 -161.9514 20.0762 -177.1369 0.949 177.4873 -0.6051 -179.8617 -60.0394 60.3936 60.4278 -179.7641 -60.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02543 0.00179 0.00250 0.00257 0.00275 0.00398 0.00508 0.01072 0.01369 0.01574 0.01871 0.01932 0.02022 0.02238 0.02342 0.02465 0.03015 0.03114 0.03196 0.03611 0.03843 0.03962 0.04186 0.04527 0.04982 0.05056 0.05906 0.07026 0.07569 0.08253 0.08262 0.08430 0.08452 0.11408 0.11807 0.12245 0.12561 0.12742 0.13240 0.13256 0.13381 0.16951 0.17592 0.18532 0.18975 0.19004 0.19059 0.19179 0.21926 0.22476 0.22516 0.22890 0.23195 0.23462 0.25799 0.26066 0.26509 0.27690 0.28610 0.32178 0.34383 0.34424 0.34489 0.34585 0.35369 0.35428 0.36298 0.36353 0.36592 0.36702 0.37453 0.38926 0.39191 0.39794 0.42912 0.45508 0.47475 0.48633 0.49131 0.49800 0.56069 0.59966 0.92702 0.94372 R15 R14 D25 R11 D22 1 0.82145 -0.31637 -0.15980 0.13272 -0.13222 A22 D41 A49 D47 D44 Angle between quadratic step and forces= 78.51 degrees. 1 2 0.00039905 0.00000011 0.00000011 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 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.62498 2.06454 2.54382 2.06606 2.51500 2.62646 2.06634 2.51292 2.05938 2.53729 2.95435 2.29317 2.29626 2.50099 3.02615 2.77372 2.77948 2.06380 2.26939 2.57389 2.27191 2.55645 2.67326 2.67723 2.07163 2.07909 2.07886 2.07829 2.07201 2.07785 2.15510 2.09392 2.03352 2.08939 2.13948 2.05430 2.09098 2.13685 2.05536 2.14952 2.09787 2.03580 2.06157 2.09405 2.12584 2.03663 1.92427 1.91934 1.76222 2.07655 1.91877 1.83453 1.74384 1.73445 1.65398 2.13881 2.02749 2.01419 2.23640 1.91328 2.13294 2.23131 1.90575 2.14557 2.01841 2.01465 1.85697 1.93781 1.93889 1.92199 1.92037 1.88810 1.93647 1.85720 1.93683 1.92229 1.89110 1.92016 3.38764 3.37569 0.03891 -3.09989 3.14016 0.00136 -0.00937 -3.08904 3.09462 0.01495 0.00637 -3.13248 -0.00032 3.13825 -3.14040 -0.00183 -0.00614 3.13693 0.00960 3.08808 -3.13482 -0.05634 3.13744 -0.82240 1.10911 0.06011 2.38345 -1.96821 -2.01089 2.03999 0.01635 2.26717 0.03486 -1.98878 -0.07074 -2.30305 1.95649 -1.73270 1.37295 0.15092 -3.02661 2.79884 -0.37869 1.71330 -1.39291 -0.17522 3.00176 -2.82658 0.35040 -3.09162 0.01656 3.09774 -0.01056 -3.13918 -1.04788 1.05407 1.05466 -3.13748 -1.04880 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00000 -0.00000 0.00004 -0.00020 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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 -0.00002 0.00001 -0.00000 0.00004 0.00002 -0.00008 0.00002 0.00007 -0.00009 0.00001 0.00009 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00008 0.00026 0.00003 0.00005 0.00000 0.00002 -0.00003 0.00007 -0.00006 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00003 -0.00008 -0.00000 0.00007 -0.00006 0.00010 0.00017 0.00005 0.00010 0.00002 0.00005 0.00017 0.00009 0.00012 0.00007 -0.00001 0.00002 -0.00008 -0.00009 0.00003 0.00002 -0.00012 -0.00013 0.00002 -0.00001 -0.00005 -0.00008 0.00011 0.00008 -0.00006 -0.00007 0.00002 -0.00000 0.00064 0.00065 0.00066 -0.00005 -0.00005 -0.00006 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00004 -0.00020 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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 -0.00002 0.00001 -0.00000 0.00004 0.00002 -0.00008 0.00002 0.00007 -0.00009 0.00001 0.00009 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00008 0.00026 0.00003 0.00005 0.00000 0.00002 -0.00003 0.00007 -0.00006 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00003 -0.00008 -0.00000 0.00007 -0.00006 0.00010 0.00017 0.00005 0.00010 0.00002 0.00005 0.00017 0.00009 0.00012 0.00007 -0.00001 0.00002 -0.00008 -0.00009 0.00003 0.00002 -0.00012 -0.00013 0.00002 -0.00001 -0.00005 -0.00008 0.00011 0.00008 -0.00006 -0.00007 0.00002 -0.00000 0.00064 0.00065 0.00066 -0.00005 -0.00005 -0.00006 2.62498 2.06454 2.54383 2.06606 2.51500 2.62646 2.06634 2.51292 2.05938 2.53730 2.95432 2.29316 2.29626 2.50102 3.02594 2.77373 2.77949 2.06380 2.26939 2.57390 2.27191 2.55645 2.67326 2.67724 2.07163 2.07908 2.07887 2.07829 2.07202 2.07785 2.15510 2.09392 2.03351 2.08939 2.13948 2.05431 2.09098 2.13685 2.05535 2.14952 2.09787 2.03580 2.06157 2.09404 2.12585 2.03662 1.92430 1.91936 1.76214 2.07657 1.91884 1.83445 1.74385 1.73454 1.65402 2.13881 2.02745 2.01417 2.23640 1.91327 2.13294 2.23130 1.90574 2.14559 2.01844 2.01467 1.85698 1.93781 1.93888 1.92200 1.92035 1.88812 1.93647 1.85720 1.93683 1.92229 1.89110 1.92016 3.38756 3.37595 0.03894 -3.09984 3.14016 0.00137 -0.00940 -3.08897 3.09456 0.01499 0.00638 -3.13246 -0.00032 3.13825 -3.14040 -0.00184 -0.00615 3.13692 0.00963 3.08800 -3.13480 -0.05642 3.13743 -0.82234 1.10906 0.06021 2.38363 -1.96817 -2.01079 2.04000 0.01639 2.26734 0.03495 -1.98866 -0.07067 -2.30306 1.95651 -1.73279 1.37286 0.15095 -3.02659 2.79872 -0.37882 1.71332 -1.39292 -0.17527 3.00168 -2.82648 0.35047 -3.09168 0.01650 3.09776 -0.01057 -3.13854 -1.04723 1.05473 1.05461 -3.13753 -1.04886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001452 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.467315e-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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 9 11 11 11 14 15 15 15 16 16 17 17 20 21 22 22 22 26 26 26 2 5 9 6 10 4 7 10 8 9 11 12 13 14 15 16 17 30 19 21 18 20 22 26 23 24 25 27 28 29 1.3891 1.0925 1.3461 1.0933 1.3309 1.3899 1.0935 1.3298 1.0898 1.3427 1.5634 1.2135 1.2151 1.3235 1.6014 1.4678 1.4708 1.0921 1.2009 1.362 1.2022 1.3528 1.4146 1.4167 1.0963 1.1002 1.1001 1.0998 1.0965 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 14 14 14 16 16 17 15 15 19 15 15 18 17 16 20 20 20 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 16 17 30 17 30 30 19 21 21 18 20 20 22 26 23 24 25 24 25 25 27 28 29 28 29 29 123.4779 119.9726 116.5118 119.7135 122.5833 117.703 119.8043 122.4324 117.7632 123.1583 120.199 116.6425 118.1194 119.9803 121.8015 116.69 110.2523 109.97 100.9677 118.9776 109.9375 105.111 99.9148 99.3766 94.766 122.545 116.1666 115.4047 128.1366 109.6226 122.2084 127.8445 109.1914 122.9323 115.6464 115.4308 106.3967 111.0281 111.0905 110.1222 110.0291 108.1802 110.9517 106.4095 110.9724 110.1393 108.352 110.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 11 14 15 24 -1 194.0974 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 14 14 17 17 30 30 14 14 16 16 30 30 15 19 15 18 17 17 17 16 16 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 20 20 20 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 22 22 22 26 26 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 16 17 30 16 17 30 16 17 30 19 21 19 21 19 21 18 20 18 20 18 20 26 26 22 22 23 24 25 27 28 2.2291 -177.6107 179.9177 0.0779 -0.5369 -176.9889 177.3087 0.8566 0.365 -179.4779 -0.0181 179.8087 -179.9315 -0.1047 -0.352 179.733 0.55 176.9339 -179.6121 -3.2283 179.762 -47.1202 63.5476 3.444 136.5619 -112.7704 -115.2155 116.8826 0.9366 129.8994 1.9975 -113.9486 -4.0532 -131.9551 112.0989 -99.2767 78.6642 8.6473 -173.4119 160.3618 -21.6974 98.1648 -79.8077 -10.0396 171.988 -161.9514 20.0762 -177.1369 0.949 177.4873 -0.6051 -179.8617 -60.0394 60.3936 60.4278 -179.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 294 A 294 498 310 60 59 1088.0006540736 30 30 30 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 -0.0190391146 0.000000 1.389080 0.000000 2.676293 2.264816 0.000000 2.306204 2.673008 1.389862 0.000000 1.092507 2.190287 3.768053 3.279507 0.000000 2.151836 1.093312 3.253427 3.766255 2.534186 0.000000 3.769697 3.254183 1.093462 2.153634 4.861304 4.146809 0.000000 3.278936 3.762650 2.185455 1.089779 4.146699 4.855824 2.529679 0.000000 1.346133 2.368534 2.368935 1.342678 2.078125 3.354738 3.354777 2.074291 0.000000 2.385777 1.330881 1.329778 2.383785 3.386091 2.078332 2.078131 3.380092 2.778662 0.000000 2.521800 3.807382 3.822021 2.541515 2.642062 4.672807 4.693897 2.679565 1.563375 4.340858 0.000000 3.516459 4.654976 4.081141 2.691865 3.814978 5.623616 4.736875 2.317890 2.286943 4.905527 1.213491 0.000000 2.807068 4.156063 4.588215 3.422471 2.561232 4.856719 5.521930 3.662579 2.284356 4.905247 1.215128 2.092328 0.000000 2.808444 4.071246 4.376926 3.240703 2.680355 4.804714 5.274127 3.464242 2.232264 4.736177 1.323465 2.078318 2.016573 0.000000 3.415642 4.455862 5.159821 4.306297 3.063620 4.939011 6.066481 4.686868 3.343812 5.248128 2.886196 3.631805 3.371920 1.601368 0.000000 3.881759 5.006482 6.118555 5.258327 3.131894 5.290198 7.116689 5.710886 4.069613 6.035991 3.427620 4.340870 3.387775 2.351216 1.467791 0.000000 4.604124 5.574716 5.823762 4.906307 4.438310 6.158874 6.568926 5.016558 4.225798 6.138165 3.599770 3.915507 4.296351 2.344190 1.470837 2.576929 0.000000 5.666773 6.715680 6.944223 5.939057 5.398901 7.285500 7.669202 5.930782 5.232053 7.307942 4.349514 4.523466 4.901973 3.149816 2.403858 3.017813 1.202244 0.000000 5.009269 6.179801 7.237196 6.286583 4.215888 6.449180 8.220428 6.627698 5.097040 7.212302 4.201197 4.968221 4.013955 3.168090 2.402839 1.200909 3.019560 2.975993 0.000000 4.647108 5.383783 5.241966 4.477246 4.781896 6.054575 5.824584 4.516743 4.154660 5.673079 3.886743 4.011184 4.849181 2.855022 2.302530 3.689433 1.352815 2.245861 4.318259 0.000000 3.268083 4.279634 5.806097 5.132553 2.296048 4.362365 6.871889 5.791782 3.859827 5.476088 3.585928 4.711777 3.311675 2.860558 2.313510 1.362044 3.704415 4.329768 2.245216 4.588769 0.000000 5.971485 6.658909 6.207765 5.452625 6.167153 7.370485 6.612828 5.270177 5.336429 6.787368 4.973321 4.813420 5.977784 4.050966 3.618146 4.901965 2.342619 2.632207 5.323378 1.414627 5.923978 0.000000 6.163036 6.658958 5.947832 5.370173 6.526596 7.396958 6.191763 5.153746 5.507600 6.583110 5.401326 5.172879 6.505540 4.635001 4.318881 5.703871 3.239242 3.701807 6.256994 2.019529 6.588729 1.096261 0.000000 6.317795 7.140724 6.537230 5.611695 6.503462 7.935070 6.919489 5.246393 5.502348 7.259747 4.888471 4.509518 5.862913 4.097284 3.980381 5.161438 2.650785 2.634225 5.443499 2.080519 6.266700 1.100206 1.800584 0.000000 6.717271 7.393343 7.145508 6.436998 6.794999 8.003409 7.582751 6.326001 6.217522 7.610324 5.815307 5.754158 6.727337 4.755134 4.009970 5.131412 2.654202 2.632452 5.400104 2.081187 6.229039 1.100086 1.799463 1.782105 0.000000 4.313565 5.264263 6.963003 6.304180 3.234649 5.174024 8.049783 6.966720 4.985383 6.540767 4.609491 5.728358 4.007951 4.058306 3.626277 2.349374 4.911317 5.325977 2.623822 5.920877 1.416732 7.206965 7.935436 7.486536 7.435177 0.000000 4.686127 5.788194 7.300914 6.488907 3.636745 5.827011 8.378379 7.034026 5.146487 7.022275 4.497411 5.524606 3.691859 4.102591 3.982523 2.656390 5.159424 5.428232 2.630132 6.257155 2.081091 7.479405 8.267871 7.601666 7.754441 1.099783 0.000000 4.211743 4.962184 6.875148 6.386234 3.135611 4.691635 7.966623 7.161126 5.103918 6.284828 5.002962 6.182680 4.348088 4.645014 4.332786 3.247976 5.719692 6.265099 3.694552 6.593649 2.021640 7.941753 8.577721 8.278658 8.225328 1.096463 1.800590 0.000000 5.225040 6.103098 7.829481 7.195693 4.173536 5.937868 8.905160 7.846098 5.901519 7.373661 5.492502 6.567820 4.978216 4.758721 4.012148 2.654171 5.137887 5.405953 2.614418 6.218429 2.081164 7.429918 8.212108 7.759450 7.497365 1.099550 1.783260 1.799059 0.000000 2.787335 3.595098 4.423694 3.810735 2.612307 4.037238 5.336860 4.378126 2.954532 4.361935 3.048360 3.879001 3.644631 2.011891 1.092115 2.181951 2.175852 3.289629 3.292181 2.433455 2.462223 3.843116 4.301652 4.400656 4.301465 3.873040 4.425135 4.341209 4.321237 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0196,.9618,-.0448;3.0688,.9042,-.9533;3.8079,-1.0292,-.034;2.7715,-1.007,.8917;1.255,1.7421,-.0559;3.1767,1.6887,-1.7071;4.5314,-1.849,-.0203;2.6327,-1.7775,1.6498;1.8809,-.0022,.8845;3.9644,-.0803,-.9524;.6609,.0244,1.8616;.7077,-.9234,2.6179;.5234,1.1399,2.3236;-.3443,-.1241,1.0135;-1.2434,-.013,-.3069;-1.8464,1.3079,-.0916;-2.0093,-1.2624,-.1811;-3.12,-1.4059,.2561;-2.9387,1.5635,.337;-1.2465,-2.2961,-.6049;-.9481,2.279,-.4158;-1.8341,-3.5778,-.4906;-1.0941,-4.2924,-.8695;-2.08,-3.8073,.5569;-2.759,-3.6436,-1.0826;-1.383,3.6088,-.1931;-1.616,3.7737,.869;-.5581,4.2607,-.5042;-2.283,3.8327,-.7837;-.3972,-.0495,-.9963; 0.5842576 0.3631968 0.2512918 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= 310 310 310 310 310 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -785.738963495426 -785.738963495 1 0.7619 7.784613707383e+02 -4.007737705547e+03 1.355555756354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7619 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9053 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.00D-14 1.08D-09 XBig12= 2.05D+02 8.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.00D-14 1.08D-09 XBig12= 3.26D+01 1.56D+00. 90 vectors produced by pass 2 Test12= 3.00D-14 1.08D-09 XBig12= 9.65D-01 2.24D-01. 90 vectors produced by pass 3 Test12= 3.00D-14 1.08D-09 XBig12= 1.88D-02 2.09D-02. 90 vectors produced by pass 4 Test12= 3.00D-14 1.08D-09 XBig12= 2.30D-04 1.63D-03. 90 vectors produced by pass 5 Test12= 3.00D-14 1.08D-09 XBig12= 2.51D-06 1.90D-04. 90 vectors produced by pass 6 Test12= 3.00D-14 1.08D-09 XBig12= 2.49D-08 1.81D-05. 63 vectors produced by pass 7 Test12= 3.00D-14 1.08D-09 XBig12= 2.12D-10 1.13D-06. 18 vectors produced by pass 8 Test12= 3.00D-14 1.08D-09 XBig12= 1.44D-12 8.74D-08. 3 vectors produced by pass 9 Test12= 3.00D-14 1.08D-09 XBig12= 9.54D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.102 -11.298 147.667 -8.239 -8.842 114.446 190.114 -15.054 150.544 -19.423 -13.063 135.504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H H H N N B H H H C C C O O O O C H H H C H H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.01242 -0.00952 -0.00838 0.01500 -0.00100 0.00039 0.00037 -0.00092 -0.02510 0.01733 0.09039 -0.00056 -0.00406 0.00631 0.18813 -0.03550 -0.03526 0.02820 0.03025 -0.00323 -0.00394 -0.00108 0.00001 0.00055 0.00051 -0.00091 0.00049 0.00001 0.00047 -0.00842 13.96402 -10.70323 -9.42040 16.86101 -4.48431 1.74997 1.64396 -4.09160 -8.10919 5.59797 129.65713 -2.50631 -18.15232 28.21729 211.49522 -39.91027 -39.63689 -17.09213 -18.34014 1.95795 2.38953 -1.21589 0.03967 2.47916 2.28946 -1.02803 2.19074 0.03183 2.11628 -37.63869 4.98271 -3.81918 -3.36143 6.01643 -1.60011 0.62443 0.58660 -1.45999 -2.89356 1.99749 46.26489 -0.89431 -6.47720 10.06863 75.46675 -14.24098 -14.14343 -6.09890 -6.54422 0.69864 0.85264 -0.43386 0.01416 0.88462 0.81694 -0.36683 0.78171 0.01136 0.75514 -13.43042 4.65790 -3.57021 -3.14231 5.62423 -1.49581 0.58373 0.54836 -1.36481 -2.70493 1.86728 43.24896 -0.83601 -6.05496 9.41227 70.54721 -13.31263 -13.22144 -5.70132 -6.11761 0.65310 0.79706 -0.40558 0.01323 0.82696 0.76368 -0.34291 0.73075 0.01062 0.70592 -12.55491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.004792 0.003645 0.004071 -0.007178 0.002512 0.001969 0.000833 -0.000520 -0.018397 0.006431 0.058989 -0.006344 -0.005722 0.025450 -0.062534 0.001571 0.003837 -0.104328 -0.114042 -0.015301 -0.012619 -0.001735 -0.001183 -0.001302 -0.000950 -0.001602 -0.001356 -0.001093 -0.001226 0.019488 -0.005961 0.001344 0.001386 -0.004994 0.002235 -0.001057 -0.000964 0.001883 0.008272 -0.013000 -0.085820 0.003269 0.008805 -0.054652 -0.320022 0.008723 0.008882 -0.147942 -0.171192 -0.015477 -0.012247 0.002477 0.002327 0.002981 0.002275 0.002673 0.003017 0.002396 0.002782 -0.041379 0.001169 -0.004990 -0.005457 0.012172 -0.004747 -0.000912 0.000131 -0.001363 0.010125 0.006569 0.026832 0.003076 -0.003083 0.029202 0.382556 -0.010294 -0.012719 0.252270 0.285234 0.030778 0.024865 -0.000742 -0.001144 -0.001679 -0.001325 -0.001071 -0.001660 -0.001303 -0.001556 0.021891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.034703 -0.016434 -0.011601 0.027372 0.001743 -0.000338 -0.000084 -0.000428 -0.035126 0.059187 0.028122 0.002009 -0.001340 0.001482 -0.029735 -0.008398 0.009438 -0.029110 0.011210 -0.001672 -0.002165 0.000124 -0.000106 0.000675 0.001194 0.000301 -0.000176 0.000471 -0.000730 -0.002878 0.034056 -0.020009 -0.018502 0.034181 0.000211 -0.001740 -0.001400 0.000590 -0.037332 0.067682 0.135594 0.007700 0.007133 0.080108 0.420542 -0.008046 -0.009788 0.149937 0.159111 0.030256 0.027657 0.000593 0.000067 -0.000104 0.000387 0.000540 -0.000010 0.000025 0.000157 -0.026209 0.033631 -0.016316 -0.017455 0.039361 -0.000949 0.000148 -0.000616 -0.003099 -0.017763 0.060233 0.025191 -0.013513 0.012958 0.000210 -0.049340 0.008178 -0.004903 -0.082933 0.036677 -0.004808 -0.004671 0.000884 0.000885 -0.000605 0.001428 -0.000847 0.001015 -0.000638 -0.001201 0.000453 -0.3455 0.8367 -0.4249 0.716 -0.0576 -0.6957 0.6066 0.5446 0.5792 -0.0374 -0.0311 0.0685 -5.014 -4.172 9.187 -1.789 -1.489 3.278 -1.673 -1.392 3.064 1 C 13 0.5512 0.5304 0.6441 -0.0056 0.7743 -0.6328 0.8344 -0.3452 -0.4298 -0.0355 0.0148 0.0208 -4.77 1.986 2.785 -1.702 0.709 0.994 -1.591 0.662 0.929 2 C 13 0.5094 0.5238 0.6828 -0.5271 0.8171 -0.2335 -0.6802 -0.2409 0.6923 -0.0327 0.0139 0.0188 -4.382 1.86 2.522 -1.563 0.664 0.9 -1.462 0.62 0.841 3 C 13 0.0216 0.7712 -0.6362 0.8668 -0.3316 -0.3725 0.4982 0.5434 0.6756 -0.0367 -0.0323 0.069 -4.925 -4.339 9.264 -1.757 -1.548 3.306 -1.643 -1.447 3.09 4 C 13 -0.0626 0.1466 0.9872 -0.6866 0.7116 -0.1492 0.7243 0.6872 -0.0561 -0.0049 8.0E-4 0.0041 -2.615 0.401 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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)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -785.7389635 0.761865 0. 0.750118 1.74E-9 2.894E-6 0.2311484 0.2480149 -785.4909486 -785.4900044 -785.5560174 -8.7357111,13.8291931,-5.0934819,3.5715821,5.7698317,-1.689565 C01 [X(C9H14B1N2O4)] 2.6440261 -0.6432876 -0.9563264 -0.1711683 -0.1840799 0.1441126 -0.2570432 0.0121421 0.1014988 0.3895849 0.1902608 -0.1269072 0.2681487 0.2341762 -0.1899759 0.0419561 0.0805888 -0.0416035 -0.2374346 -0.2656035 0.250214 0.4459425 -0.4059845 -0.0145385 -0.0814862 0.2168245 0.0128402 -0.2940143 0.3310219 0.0604035 -0.3118285 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C1[X(C9H14BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0847,.4508,-.0051;3.083,.2541,-.9507;3.3315,-1.8995,-.2954;2.3369,-1.7422,.6626;1.5343,1.3881,.1042;3.3756,1.0766,-1.6089;3.8324,-2.8653,-.4053;2.0179,-2.5443,1.3278;1.7193,-.5588,.8069;3.7105,-.9101,-1.099;.5481,-.3592,1.8231;.3655,-1.3767,2.4588;.6902,.69,2.4193;-.4674,-.1533,.9996;-1.319,.3355,-.2653;-1.5793,1.7257,.1272;-2.3667,-.6969,-.2623;-3.4764,-.6203,.1939;-2.5736,2.1829,.6218;-1.8823,-1.8236,-.8332;-.4725,2.483,-.1106;-2.765,-2.9289,-.8517;-2.2244,-3.7485,-1.3393;-3.0541,-3.2204,.169;-3.681,-2.6945,-1.4141;-.5676,3.8402,.2845;-.7474,3.9232,1.3663;.3901,4.3064,.0241;-1.3886,4.347,-.2429;-.5112,.1812,-.9838; chk=pyrazine_BH2_2COOMe_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 26 27 28 29 30 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 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 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 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 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 786 A 692 A 692 1054 786 60 59 1088.0006540736 30 30 30 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 -0.0190391146 0.000000 1.389080 0.000000 2.676293 2.264816 0.000000 2.306204 2.673008 1.389862 0.000000 1.092507 2.190287 3.768053 3.279507 0.000000 2.151836 1.093312 3.253427 3.766255 2.534186 0.000000 3.769697 3.254183 1.093462 2.153634 4.861304 4.146809 0.000000 3.278936 3.762650 2.185455 1.089779 4.146699 4.855824 2.529679 0.000000 1.346133 2.368534 2.368935 1.342678 2.078125 3.354738 3.354777 2.074291 0.000000 2.385777 1.330881 1.329778 2.383785 3.386091 2.078332 2.078131 3.380092 2.778662 0.000000 2.521800 3.807382 3.822021 2.541515 2.642062 4.672807 4.693897 2.679565 1.563375 4.340858 0.000000 3.516459 4.654976 4.081141 2.691865 3.814978 5.623616 4.736875 2.317890 2.286943 4.905527 1.213491 0.000000 2.807068 4.156063 4.588215 3.422471 2.561232 4.856719 5.521930 3.662579 2.284356 4.905247 1.215128 2.092328 0.000000 2.808444 4.071246 4.376926 3.240703 2.680355 4.804714 5.274127 3.464242 2.232264 4.736177 1.323465 2.078318 2.016573 0.000000 3.415642 4.455862 5.159821 4.306297 3.063620 4.939011 6.066481 4.686868 3.343812 5.248128 2.886196 3.631805 3.371920 1.601368 0.000000 3.881759 5.006482 6.118555 5.258327 3.131894 5.290198 7.116689 5.710886 4.069613 6.035991 3.427620 4.340870 3.387775 2.351216 1.467791 0.000000 4.604124 5.574716 5.823762 4.906307 4.438310 6.158874 6.568926 5.016558 4.225798 6.138165 3.599770 3.915507 4.296351 2.344190 1.470837 2.576929 0.000000 5.666773 6.715680 6.944223 5.939057 5.398901 7.285500 7.669202 5.930782 5.232053 7.307942 4.349514 4.523466 4.901973 3.149816 2.403858 3.017813 1.202244 0.000000 5.009269 6.179801 7.237196 6.286583 4.215888 6.449180 8.220428 6.627698 5.097040 7.212302 4.201197 4.968221 4.013955 3.168090 2.402839 1.200909 3.019560 2.975993 0.000000 4.647108 5.383783 5.241966 4.477246 4.781896 6.054575 5.824584 4.516743 4.154660 5.673079 3.886743 4.011184 4.849181 2.855022 2.302530 3.689433 1.352815 2.245861 4.318259 0.000000 3.268083 4.279634 5.806097 5.132553 2.296048 4.362365 6.871889 5.791782 3.859827 5.476088 3.585928 4.711777 3.311675 2.860558 2.313510 1.362044 3.704415 4.329768 2.245216 4.588769 0.000000 5.971485 6.658909 6.207765 5.452625 6.167153 7.370485 6.612828 5.270177 5.336429 6.787368 4.973321 4.813420 5.977784 4.050966 3.618146 4.901965 2.342619 2.632207 5.323378 1.414627 5.923978 0.000000 6.163036 6.658958 5.947832 5.370173 6.526596 7.396958 6.191763 5.153746 5.507600 6.583110 5.401326 5.172879 6.505540 4.635001 4.318881 5.703871 3.239242 3.701807 6.256994 2.019529 6.588729 1.096261 0.000000 6.317795 7.140724 6.537230 5.611695 6.503462 7.935070 6.919489 5.246393 5.502348 7.259747 4.888471 4.509518 5.862913 4.097284 3.980381 5.161438 2.650785 2.634225 5.443499 2.080519 6.266700 1.100206 1.800584 0.000000 6.717271 7.393343 7.145508 6.436998 6.794999 8.003409 7.582751 6.326001 6.217522 7.610324 5.815307 5.754158 6.727337 4.755134 4.009970 5.131412 2.654202 2.632452 5.400104 2.081187 6.229039 1.100086 1.799463 1.782105 0.000000 4.313565 5.264263 6.963003 6.304180 3.234649 5.174024 8.049783 6.966720 4.985383 6.540767 4.609491 5.728358 4.007951 4.058306 3.626277 2.349374 4.911317 5.325977 2.623822 5.920877 1.416732 7.206965 7.935436 7.486536 7.435177 0.000000 4.686127 5.788194 7.300914 6.488907 3.636745 5.827011 8.378379 7.034026 5.146487 7.022275 4.497411 5.524606 3.691859 4.102591 3.982523 2.656390 5.159424 5.428232 2.630132 6.257155 2.081091 7.479405 8.267871 7.601666 7.754441 1.099783 0.000000 4.211743 4.962184 6.875148 6.386234 3.135611 4.691635 7.966623 7.161126 5.103918 6.284828 5.002962 6.182680 4.348088 4.645014 4.332786 3.247976 5.719692 6.265099 3.694552 6.593649 2.021640 7.941753 8.577721 8.278658 8.225328 1.096463 1.800590 0.000000 5.225040 6.103098 7.829481 7.195693 4.173536 5.937868 8.905160 7.846098 5.901519 7.373661 5.492502 6.567820 4.978216 4.758721 4.012148 2.654171 5.137887 5.405953 2.614418 6.218429 2.081164 7.429918 8.212108 7.759450 7.497365 1.099550 1.783260 1.799059 0.000000 2.787335 3.595098 4.423694 3.810735 2.612307 4.037238 5.336860 4.378126 2.954532 4.361935 3.048360 3.879001 3.644631 2.011891 1.092115 2.181951 2.175852 3.289629 3.292181 2.433455 2.462223 3.843116 4.301652 4.400656 4.301465 3.873040 4.425135 4.341209 4.321237 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9183 AuxInfo=1/0/N:22,26,15,17,16,18,19,20,21;2,3,1,4,11,10,9/E:(1,2)(4,5)(6,7)(8,9);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.3,2.3,3.3,4.3,5.4,6.2/rA:30nC3C3C3C3HHHHNN2B4HHHC3C3C3O1O1OOCHHHCHHHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;;s15;s15;s17;s16;s17;s16;s20;s22;s22;s22;s21;s26;s26;s26;s15;/rC:2.0196,.9618,-.0448;3.0688,.9042,-.9533;3.8079,-1.0292,-.034;2.7715,-1.007,.8917;1.255,1.7421,-.0559;3.1767,1.6887,-1.7071;4.5314,-1.849,-.0203;2.6327,-1.7775,1.6498;1.8809,-.0022,.8845;3.9644,-.0803,-.9524;.6609,.0244,1.8616;.7077,-.9234,2.6179;.5234,1.1399,2.3236;-.3443,-.1241,1.0135;-1.2434,-.013,-.3069;-1.8464,1.3079,-.0916;-2.0093,-1.2624,-.1811;-3.12,-1.4059,.2561;-2.9387,1.5635,.337;-1.2465,-2.2961,-.6049;-.9481,2.279,-.4158;-1.8341,-3.5778,-.4906;-1.0941,-4.2924,-.8695;-2.08,-3.8073,.5569;-2.759,-3.6436,-1.0826;-1.383,3.6088,-.1931;-1.616,3.7737,.869;-.5581,4.2607,-.5042;-2.283,3.8327,-.7837;-.3972,-.0495,-.9963; 0.5842576 0.3631968 0.2512918 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= 781 780 780 780 781 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -786.213777177306 -786.312842946481 -0.099065769175 -786.618803158623 -0.305960212143 -786.619607251854 -0.000804093231 -786.619647622698 -0.000040370844 -786.619669004029 -0.000021381331 -786.619670264135 -0.000001260106 -786.619670851813 -0.000000587677 -786.619671106166 -0.000000254353 -786.619671270040 -0.000000163875 -786.619671321301 -0.000000051260 -786.619671342295 -0.000000020994 -786.619671352209 -0.000000009915 -786.619671355407 -0.000000003198 -786.619671356172 -0.000000000765 -786.619671356261 -0.000000000089 -786.619671356 16 0.7615 7.828286014102e+02 -4.013664084547e+03 1.356234196821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571611522 LenY= 1570992940 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. 0.7615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H H H N N B H H H C C C O O O O C H H H C H H H H 13 13 13 13 1 1 1 1 14 14 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00439 -0.00452 -0.00385 0.00657 -0.00093 0.00036 0.00035 -0.00085 -0.01429 0.00617 0.05702 -0.00018 -0.00391 0.00820 0.10763 -0.02632 -0.02591 0.00868 0.00942 -0.00431 -0.00482 -0.00083 0.00000 0.00061 0.00056 -0.00070 0.00054 0.00000 0.00051 -0.00844 4.93330 -5.07634 -4.32806 7.38385 -4.13505 1.61726 1.56310 -3.78244 -4.61751 1.99218 81.79018 -0.82390 -17.47589 36.67324 120.99927 -29.59108 -29.12884 -5.25973 -5.71130 2.61225 2.92306 -0.93867 0.00457 2.74776 2.49674 -0.79018 2.42082 0.00053 2.29531 -37.72669 1.76032 -1.81137 -1.54436 2.63474 -1.47549 0.57708 0.55775 -1.34967 -1.64764 0.71086 29.18477 -0.29399 -6.23583 13.08592 43.17555 -10.55883 -10.39389 -1.87680 -2.03793 0.93212 1.04302 -0.33494 0.00163 0.98047 0.89090 -0.28195 0.86381 0.00019 0.81902 -13.46182 1.64557 -1.69329 -1.44368 2.46299 -1.37930 0.53946 0.52139 -1.26169 -1.54023 0.66452 27.28227 -0.27483 -5.82933 12.23288 40.36101 -9.87052 -9.71634 -1.75446 -1.90509 0.87135 0.97503 -0.31311 0.00152 0.91655 0.83282 -0.26357 0.80750 0.00018 0.76563 -12.58427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.004596 0.003493 0.004366 -0.007561 0.002502 0.001896 0.000836 -0.000330 -0.018356 0.006407 0.063211 -0.006038 -0.005137 0.027575 -0.064018 -0.000490 0.001610 -0.109749 -0.119305 -0.017220 -0.014540 -0.001807 -0.001223 -0.001323 -0.000928 -0.001650 -0.001377 -0.001123 -0.001221 0.019447 -0.006161 0.001237 0.001284 -0.004481 0.002018 -0.001025 -0.000913 0.001815 0.008154 -0.012391 -0.091764 0.003754 0.008711 -0.056481 -0.335650 0.008227 0.008662 -0.151729 -0.176689 -0.019244 -0.015476 0.002424 0.002362 0.003002 0.002286 0.002590 0.003031 0.002414 0.002802 -0.042057 0.001565 -0.004730 -0.005650 0.012042 -0.004519 -0.000870 0.000077 -0.001485 0.010202 0.005983 0.028553 0.002284 -0.003575 0.028906 0.399668 -0.007736 -0.010272 0.261477 0.295994 0.036464 0.030016 -0.000616 -0.001139 -0.001679 -0.001357 -0.000940 -0.001655 -0.001291 -0.001580 0.022610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.033400 -0.015556 -0.011137 0.026213 0.001991 -0.000295 -0.000162 -0.000479 -0.037167 0.058147 0.029867 0.002782 -0.001954 0.001852 -0.031481 -0.007545 0.008750 -0.031590 0.013366 -0.002433 -0.001961 0.000123 -0.000130 0.000693 0.001241 0.000324 -0.000187 0.000501 -0.000768 -0.002993 0.032914 -0.019137 -0.017759 0.032920 0.000174 -0.001720 -0.001378 0.000562 -0.040709 0.066500 0.143771 0.007781 0.007528 0.083062 0.444288 -0.007114 -0.008868 0.152720 0.162608 0.035130 0.031164 0.000605 0.000080 -0.000146 0.000373 0.000568 -0.000040 0.000038 0.000139 -0.025367 0.032248 -0.015770 -0.016745 0.038682 -0.001011 0.000063 -0.000579 -0.002848 -0.019652 0.058912 0.026742 -0.013257 0.012516 0.000840 -0.051939 0.009288 -0.006416 -0.089585 0.041812 -0.006992 -0.003849 0.000813 0.000894 -0.000638 0.001444 -0.000787 0.001041 -0.000647 -0.001206 0.000325 -0.3676 0.8403 -0.3985 -0.7046 0.0281 0.7091 0.607 0.5414 0.5817 -0.0361 -0.0299 0.0659 -4.84 -4.007 8.847 -1.727 -1.43 3.157 -1.614 -1.337 2.951 1 C 13 0.5494 0.5311 0.6451 -0.0283 0.7834 -0.6209 0.8351 -0.3229 -0.4454 -0.034 0.0143 0.0197 -4.564 1.919 2.646 -1.629 0.685 0.944 -1.522 0.64 0.882 2 C 13 0.5038 0.5234 0.6872 -0.4912 0.828 -0.2705 0.7106 0.2012 -0.6742 -0.0314 0.0134 0.0181 -4.217 1.793 2.424 -1.505 0.64 0.865 -1.407 0.598 0.809 3 C 13 0.0555 0.7574 -0.6506 0.8693 -0.3572 -0.3417 0.4912 0.5466 0.6782 -0.0358 -0.0313 0.0671 -4.803 -4.196 8.999 -1.714 -1.497 3.211 -1.602 -1.4 3.002 4 C 13 -0.0704 0.1687 0.9832 -0.671 0.7213 -0.1718 0.7381 0.6718 -0.0624 -0.0047 4.0E-4 0.0043 -2.51 0.217 2.294 -0.896 0.077 0.818 -0.837 0.072 0.765 5 H 1 0.436 0.1068 0.8936 0.0234 0.9913 -0.1298 0.8996 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-786.6196714 S2=0.761458 S2-1=0. S2A=0.75011 RMSD=6.141e-09 Dipole=2.7530954,-0.6861568,-0.9747032 Quadrupole=-8.9955692,13.7034007,-4.7078316,3.4533221,5.7022475,-1.9000279 PG=C01 [X(C9H14B1N2O4)] 0 2.0847131695 0.4507649585 -0.005063459 0 3.0830322399 0.2541486342 -0.950708211 0 3.3314777153 -1.8995143611 -0.2954208723 0 2.336916017 -1.7422198712 0.6626092161 0 1.5342507722 1.3881198586 0.1041577422 0 3.3755507741 1.0766438775 -1.6089377117 0 3.8324120461 -2.8652530785 -0.4052984049 0 2.0178963943 -2.5442829983 1.3278448519 0 1.7192948223 -0.5587925711 0.806932479 0 3.7104677007 -0.9101385934 -1.0990451043 0 0.5480553047 -0.3592436735 1.8230619235 0 0.3655307671 -1.3766606476 2.4587565839 0 0.6901634281 0.6899535535 2.4193229349 0 -0.4673616879 -0.1533159371 0.9996054062 0 -1.3190492334 0.3355352669 -0.2653180831 0 -1.5793102267 1.7257096046 0.1272239614 0 -2.3666586077 -0.6968731863 -0.2623144602 0 -3.4763525676 -0.6203474969 0.1938797918 0 -2.5735499128 2.1829282453 0.6218144951 0 -1.8822728762 -1.8236066301 -0.8332361259 0 -0.4724683846 2.4830184749 -0.1105770061 0 -2.7650225375 -2.9288577463 -0.8517316953 0 -2.2244398025 -3.7485370775 -1.339260041 0 -3.0540506342 -3.2203833709 0.1690174278 0 -3.6809926215 -2.6945361849 -1.4141211819 0 -0.5675585684 3.8402285546 0.2844762186 0 -0.7474411033 3.9232476474 1.3662673948 0 0.3900990222 4.3064367935 0.0241444835 0 -1.3885691673 4.3470183532 -0.2428900494 0 -0.5111723714 0.1811671921 -0.9838029947