Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 70 71 315 (5D, 7F) def2SVP 84 84 C1[X(C11H13BF2IN2)] C1[X(C11H13BF2IN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 335.8433763999999 0 2 AuxInfo=1/0/N:9,13,20,19,21,18,22,3,2,23,1,6,29,30,17,8,7/E:(1,2)(4,5)(6,7)(8,9)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,15.2/rA:30nC3C3C3HHB4NNCHHHCHHHI2C3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;s6;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.8007,-.3063,-.0164;-3.7251,1.6511,-.5948;-3.7277,1.5792,.762;-4.0796,2.4299,-1.263;-4.0849,2.2831,1.5074;-2.0257,-1.671,-.0874;-3.1597,.4835,-1.0559;-3.1639,.3693,1.0993;-2.8852,-.0869,2.4482;-1.8003,-.2052,2.5793;-3.2644,.6575,3.158;-3.3727,-1.0523,2.6319;-2.8761,.1721,-2.4445;-3.2442,.9918,-3.0723;-1.7914,.059,-2.5812;-3.3705,-.7636,-2.7338;.2998,-.7315,-.037;3.6791,-.8315,-.0223;4.9955,-.3595,.0014;5.2495,1.0119,.0512;4.189,1.9188,.0777;2.8689,1.4574,.0543;2.6433,.09,.0048;3.4752,-1.9048,-.0614;5.8269,-1.0691,-.0194;6.2793,1.3758,.0695;4.3889,2.993,.1167;2.0346,2.1639,.0748;-2.0888,-2.3518,-1.3774;-2.09,-2.4827,1.1244; /usr/local/CompChem/Gaussian/g16/g16 Output=B_PhI_TS.log chk=B_PhI_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 1 1 11 14 14 12 1 1 1 12 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R31 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 19 19 20 20 21 21 22 22 6 7 8 3 4 7 5 8 17 29 30 13 9 10 11 12 14 15 16 23 19 23 24 20 25 21 26 22 27 23 28 1.571 1.3539 1.3539 1.3586 1.0857 1.3768 1.0857 1.3768 2.5086 1.46 1.46 1.451 1.451 1.0991 1.0962 1.0971 1.0962 1.0991 1.0971 2.4836 1.3986 1.3867 1.0932 1.3957 1.0933 1.3955 1.0924 1.3987 1.0934 1.3867 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 6 6 7 3 3 4 2 2 5 1 1 1 17 17 29 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 17 17 18 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 4 7 7 5 8 8 17 29 30 29 30 30 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 18 22 22 127.0752 127.0858 105.6897 130.6904 106.8802 122.429 130.6888 106.8804 122.4303 97.5361 115.0665 115.0695 103.4396 103.4348 118.1798 110.2713 123.8943 125.645 110.2712 123.8981 125.6391 109.5292 108.7872 110.3017 109.715 108.9004 109.5963 108.7835 109.5103 110.3244 109.7058 109.593 108.9127 118.5865 120.5005 120.9131 120.2308 119.7641 120.0051 120.0625 119.9652 119.9723 120.1683 120.013 119.8186 118.6488 120.4446 120.9066 118.9921 118.7048 122.3031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 6 6 17 17 23 23 15 15 -1 -2 181.1964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.7907 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 29 29 30 30 1 1 1 2 2 2 1 1 1 3 3 3 23 23 24 24 19 19 24 24 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 23 23 23 23 23 23 13 13 13 13 13 13 9 9 9 9 9 9 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 29 30 17 29 30 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 22 18 22 18 22 14 15 16 14 15 16 10 11 12 10 11 12 20 25 20 25 17 22 17 22 21 26 21 26 22 27 22 27 23 28 23 28 17 18 17 18 87.3655 -21.3396 -163.934 -87.5461 163.7488 21.1544 -174.9466 0.2955 0.8389 176.081 174.9444 -0.2694 -0.8404 -176.0543 -0.0013 179.7648 -179.7685 -0.0024 -0.5279 -175.6678 179.6812 4.5414 0.532 175.6435 -179.6782 -4.5667 179.0337 -1.0346 -62.5998 117.3319 60.6509 -119.4174 -178.0784 -58.1867 61.6772 -3.5727 116.319 -123.8171 58.6818 178.5983 -61.1647 -115.7916 4.1249 124.3619 -0.0022 -179.9982 179.9974 0.0014 179.9921 0.0042 -0.0074 -179.9954 0.001 -179.9974 179.997 -0.0014 -0.0017 -179.997 179.9967 0.0014 0.0036 -179.9974 179.9988 -0.0021 -179.9928 -0.0049 0.0081 179.9961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 333 A 315 A 558 333 1368.5075304831 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 80 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02720 0.00021 0.00133 0.00172 0.00610 0.00846 0.00888 0.01156 0.01214 0.01281 0.01535 0.01709 0.01793 0.01890 0.01935 0.02366 0.02377 0.02628 0.02659 0.02862 0.02996 0.03048 0.03823 0.04846 0.05845 0.05864 0.05929 0.05972 0.06113 0.07240 0.08060 0.09174 0.09249 0.10261 0.10614 0.10846 0.11089 0.11448 0.12144 0.12278 0.13485 0.13512 0.14358 0.14894 0.17115 0.18046 0.18128 0.18249 0.18809 0.18855 0.19444 0.21547 0.22635 0.24403 0.28333 0.28524 0.31997 0.34314 0.34648 0.34731 0.35194 0.35350 0.35585 0.35602 0.35938 0.36020 0.36177 0.36235 0.36466 0.37299 0.38316 0.38427 0.38537 0.40190 0.42434 0.42858 0.43664 0.44612 0.48024 0.48495 0.49363 0.51140 0.52615 0.58981 8.788752712e-12 0.00000000e+00 Linear search 1 2 0.00012312 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A51 A52 A53 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.99697 2.55748 2.55740 2.56638 2.05161 2.60119 2.05160 2.60106 4.97252 2.56222 2.56221 2.74728 2.74722 2.07794 2.07090 2.06970 2.07090 2.07790 2.06975 4.59275 2.64206 2.62380 2.06634 2.63719 2.06602 2.63688 2.06442 2.64232 2.06623 2.62393 2.06696 2.20841 2.20971 1.85560 2.28110 1.86869 2.13335 2.28107 1.86876 2.13331 1.61366 2.02644 2.02745 1.85340 1.85097 2.02162 1.91559 2.17811 2.18331 1.91564 2.17845 2.18281 1.90925 1.89371 1.92659 1.91566 1.90106 1.91757 1.89383 1.90927 1.92658 1.91606 1.91784 1.90027 2.07619 2.09979 2.10720 2.09810 2.09077 2.09431 2.09407 2.09454 2.09458 2.09696 2.09449 2.09174 2.07726 2.09801 2.10792 2.08352 2.07587 2.12379 3.20790 3.30425 1.48833 -0.42071 -2.88834 -1.48542 2.88872 0.42110 -2.97249 0.05484 0.02891 3.05624 2.97233 -0.05389 -0.02894 -3.05516 -0.00045 3.13092 -3.13142 -0.00005 -0.01810 -3.04501 3.13301 0.10610 0.01818 3.04405 -3.13257 -0.10671 2.88876 -0.27435 -1.31532 1.80476 0.80963 -2.35348 3.12121 -1.07195 1.01867 -0.15191 1.93812 -2.25444 1.07507 -3.11865 -1.01652 -1.93376 0.15570 2.25783 -0.00030 -3.14146 3.14082 -0.00034 -3.13999 0.00075 0.00208 -3.14037 -0.00016 -3.14118 3.14100 -0.00002 0.00019 -3.14101 3.14121 0.00001 0.00024 -3.14108 3.14144 0.00012 3.14002 -0.00072 -0.00185 3.14060 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00019 -3.14101 3.14121 0.00001 0.00024 -3.14108 3.14144 0.00012 3.14000 -0.00071 -0.00187 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000598 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.202405e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 19 19 20 20 21 21 22 22 6 7 8 3 4 7 5 8 17 29 30 13 9 10 11 12 14 15 16 23 19 23 24 20 25 21 26 22 27 23 28 1.5859 1.3534 1.3533 1.3581 1.0857 1.3765 1.0857 1.3764 2.6313 1.3559 1.3559 1.4538 1.4538 1.0996 1.0959 1.0952 1.0959 1.0996 1.0953 2.4304 1.3981 1.3885 1.0935 1.3955 1.0933 1.3954 1.0924 1.3983 1.0934 1.3885 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 6 6 7 3 3 4 2 2 5 1 1 1 17 17 29 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 17 17 18 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 4 7 7 5 8 8 17 29 30 29 30 30 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 18 22 22 126.5326 126.6072 106.3183 130.6971 107.0682 122.2319 130.6958 107.072 122.2296 92.456 116.1065 116.1643 106.1918 106.0529 115.8302 109.7554 124.7966 125.0943 109.7578 124.8159 125.0659 109.3917 108.5015 110.3854 109.7595 108.9228 109.8686 108.5085 109.3929 110.3849 109.7822 109.8843 108.8773 118.9571 120.3091 120.7338 120.2122 119.7924 119.9954 119.9814 120.008 120.0106 120.1467 120.0057 119.8476 119.0183 120.2069 120.7748 119.3768 118.9388 121.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 6 17 23 15 -1 183.7993 -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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 29 29 30 30 1 1 1 2 2 2 1 1 1 3 3 3 23 23 24 24 19 19 24 24 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 23 23 23 23 23 23 13 13 13 13 13 13 9 9 9 9 9 9 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 29 30 17 29 30 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 22 18 22 18 22 14 15 16 14 15 16 10 11 12 10 11 12 20 25 20 25 17 22 17 22 21 26 21 26 22 27 22 27 23 28 23 28 17 18 17 85.2753 -24.1051 -165.4894 -85.1083 165.5114 24.1271 -170.3113 3.1419 1.6565 175.1098 170.3017 -3.0878 -1.6583 -175.0478 -0.0257 179.3884 -179.4169 -0.0028 -1.0372 -174.4665 179.5085 6.0792 1.0418 174.411 -179.4833 -6.1141 165.514 -15.7189 -75.3621 103.4049 46.3885 -134.8444 178.8321 -61.418 58.3657 -8.7036 111.0462 -129.17 61.5972 -178.6852 -58.2422 -110.7963 8.9212 129.3642 -0.0171 -179.9926 179.9558 -0.0197 -179.9079 0.0428 0.1193 -179.9299 -0.0092 -179.9764 179.9662 -0.001 0.0109 -179.9667 179.9781 0.0006 0.0138 -179.9706 179.9914 0.0069 179.9098 -0.0412 -0.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203771333 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 0 335.8433763999999 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3.276504 6.045721 7.432587 8.230791 7.847394 6.550186 5.533174 5.567489 8.019749 9.305774 8.695960 6.505208 2.297545 0.000000 C11H13BF2IN2(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 0 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.6378,.06,.0201;-3.2404,2.189,-.2798;-3.2336,1.9459,1.0563;-3.4756,3.0926,-.8337;-3.4615,2.5961,1.8954;-1.9973,-1.3667,-.2437;-2.8854,1.0156,-.9057;-2.8747,.6278,1.2254;-2.6341,-.0144,2.5072;-1.5632,-.2441,2.6052;-2.9399,.6734,3.3037;-3.2053,-.9461,2.5803;-2.6593,.8654,-2.334;-2.9687,1.7901,-2.8343;-1.5906,.6828,-2.5172;-3.2354,.0198,-2.7246;.4532,-.4221,-.0804;3.745,-.9341,.1374;5.1074,-.6245,.1903;5.5292,.7036,.1148;4.5898,1.7273,-.014;3.2255,1.4258,-.0676;2.8255,.0984,.0096;3.4128,-1.9742,.1957;5.8433,-1.4268,.2906;6.5946,.9417,.156;4.9199,2.768,-.0737;2.4883,2.2275,-.169;-2.1304,-1.8572,-1.5007;-2.1182,-2.271,.7592; 0.6703355 0.1817018 0.1715052 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 1 0.7847 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. Defaulting to unpruned grid for atomic number 53. 9074 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 3.71D-14 1.08D-09 XBig12= 1.70D-01 1.23D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.71D-14 1.08D-09 XBig12= 4.10D-02 7.04D-02. 87 vectors produced by pass 2 Test12= 3.71D-14 1.08D-09 XBig12= 1.03D-03 5.02D-03. 87 vectors produced by pass 3 Test12= 3.71D-14 1.08D-09 XBig12= 1.78D-05 1.26D-03. 87 vectors produced by pass 4 Test12= 3.71D-14 1.08D-09 XBig12= 2.64D-07 1.03D-04. 87 vectors produced by pass 5 Test12= 3.71D-14 1.08D-09 XBig12= 3.10D-09 8.43D-06. 87 vectors produced by pass 6 Test12= 3.71D-14 1.08D-09 XBig12= 3.64D-11 7.33D-07. 62 vectors produced by pass 7 Test12= 3.71D-14 1.08D-09 XBig12= 3.38D-13 6.19D-08. 21 vectors produced by pass 8 Test12= 3.71D-14 1.08D-09 XBig12= 2.99D-15 5.39D-09. 1 vectors produced by pass 9 Test12= 3.71D-14 1.08D-09 XBig12= 6.29D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 693 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 259.938 -5.162 200.483 0.116 -0.261 153.396 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 H H B N N C H H H C H H H I C C C C C C H H H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 19 19 0.00934 -0.00007 -0.00006 -0.00018 -0.00018 0.08865 0.01667 0.01671 -0.00208 0.00070 0.00003 0.00081 -0.00208 0.00004 0.00069 0.00082 0.00044 -0.00428 0.03615 -0.00841 0.03568 -0.00502 0.50324 0.00575 0.00136 0.00066 0.00138 0.00562 0.02713 0.02718 10.50242 -0.07360 -0.06902 -0.78572 -0.78381 127.16035 5.38735 5.40068 -2.33779 3.12981 0.15031 3.62436 -2.33533 0.15726 3.10301 3.65538 0.39205 -4.81346 40.63690 -9.45139 40.11448 -5.64526 565.73456 25.68565 6.07493 2.93779 6.15496 25.12974 114.12945 114.35713 3.74753 -0.02626 -0.02463 -0.28037 -0.27968 45.37398 1.92234 1.92710 -0.83418 1.11680 0.05364 1.29326 -0.83330 0.05612 1.10723 1.30433 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0.000001839 -0.000075646 0.000125797 0.000002071 -0.004751576 0.020474960 0.052772034 -0.004700180 0.025852138 -0.050344211 0.052772034 0.010416025 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7842 0.7836 0.7848 0.7826 0.7852 0.7837 0.7847 0.7846 0.7845 0.7846 0.7851 0.7852 0.7847 0.7844 0.7851 0.7845 0.7844 0.7845 0.7845 0.7842 0.7846 0.7847 0.7842 0.7848 0.7848 0.7849 0.7845 0.7847 0.7846 0.7847 0.7849 0.7848 0.7846 0.7848 0.7848 0.7849 0.7857 0.7847 0.7849 0.7846 0.7849 0.7845 0.7847 0.7847 0.7847 0.7849 0.7847 0.7848 0.7845 0.7848 0.7844 0.7846 0.7844 0.7841 0.7854 0.7847 0.7847 0.7852 0.7846 0.7849 0.7848 0.7847 0.7850 0.7851 0.7847 0.7852 0.7847 0.7850 0.7848 0.7847 0.7843 0.7846 0.7848 0.7848 0.7848 0.7848 0.7848 0.7848 open 1 1 1 -1058.09509787418 -1058.09510032326 -0.000002449083 -1058.09510053324 -0.000000209980 -1058.09510054070 -0.000000007456 -1058.09510054227 -0.000000001569 -1058.09510054237 -0.000000000100 -1058.09510054240 -0.000000000032 -1058.09510054242 -0.000000000017 -1058.09510054243 -0.000000000009 -1058.09510054243 -0.000000000004 -1058.09510054 10 0.7848 8.665254094324e+02 -5.156571875185e+03 1.856801354899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633982 LenY= 1572522652 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. 0.7848 (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 H H B N N C H H H C H H H I C C C C C C H H H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 19 19 0.02503 -0.00021 -0.00021 -0.00023 -0.00023 0.07363 0.02423 0.02426 -0.00291 0.00107 0.00004 0.00102 -0.00294 0.00004 0.00107 0.00102 0.00043 -0.00687 0.03022 -0.00709 0.03138 -0.00448 0.46432 0.00474 0.00113 0.00055 0.00118 0.00484 0.02806 0.02790 28.14309 -0.23993 -0.23879 -1.03536 -1.03217 105.61171 7.82858 7.83854 -3.27639 4.80487 0.18870 4.54906 -3.30322 0.18799 4.80321 4.57111 0.38899 -7.72336 33.97077 -7.97586 35.27937 -5.03283 521.98722 21.19171 5.05312 2.45072 5.25868 21.64284 118.08006 117.40454 10.04215 -0.08561 -0.08521 -0.36944 -0.36830 37.68489 2.79343 2.79699 -1.16910 1.71450 0.06733 1.62322 -1.17867 0.06708 1.71390 1.63108 0.13880 -2.75589 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-2.49285170e+00 2.19136337e+00 4.20324592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3362 5.5699 1.0684 8.5037 -102.7978 -115.2485 -110.2265 -15.1030 -2.2706 -2.7935 6.6264 -5.8242 -0.8022 -15.1030 -2.2706 -2.7935 -43.9701 -2.9174 1.8531 -10.4767 21.8199 7.3317 -63.9666 1.7829 -2.7280 2.1944 -6224.2863 -1121.6279 -790.2785 -68.7201 12.9854 -71.6980 -1.9414 -26.5858 -1.5187 -1160.7025 -1202.2993 -331.2804 -16.3817 -0.8169 -47.0567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1058.0951005 0.784772 0. 0.750502 6.126E-9 8.242E-7 6.9918552,-6.6893402,-0.302515,-10.2006986,-0.5389056,-1.9308441 C01 [X(C11H13B1F2I1N2)] -2.6944301 1.9714987 0.215163 -0.000000681 0.000001597 -0.000000258 -0.000000516 -0.000000022 0.000000568 -0.000000576 -0.000000934 0.000000593 -0.000000577 -0.000000395 0.000000794 -0.000000403 -0.000001411 0.000000689 -0.000000154 -0.000002110 -0.000000802 0.000000401 -0.000001063 0.000000932 0.000000393 -0.000001349 -0.000001624 -0.000000094 -0.000001451 0.000000505 0.000000179 -0.000001463 -0.000000385 0.000000009 -0.000001732 -0.000000086 0.000000955 -0.000002349 -0.000001236 0.000000308 -0.000000755 0.000000383 -0.000000016 0.000000390 0.000000285 0.000000043 0.000000735 -0.000000164 -0.000000065 0.000000568 -0.000000243 0.000000918 0.000000662 -0.000000680 0.000000201 0.000000821 0.000000383 0.000000323 0.000001247 -0.000000261 -0.000000332 0.000001204 0.000000235 -0.000000255 0.000001088 0.000000534 -0.000000396 0.000000737 0.000001090 -0.000000457 0.000000211 -0.000001300 0.000000453 0.000000735 -0.000000654 0.000000286 0.000001211 -0.000000486 -0.000000265 0.000001426 0.000000414 -0.000000607 0.000001124 0.000000965 -0.000000445 0.000000655 0.000000817 0.000000860 0.000000799 -0.000000357 0.000000508 -0.000000176 -0.000000650 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.8386,-.375,-.0461;-3.6324,1.6567,-.5233;-3.6274,1.5221,.8281;-3.941,2.4871,-1.1509;-3.9305,2.2123,1.6093;-2.0626,-1.751,-.1869;-3.1576,.4763,-1.0486;-3.1498,.2616,1.1069;-2.8736,-.2512,2.4389;-1.7879,-.3697,2.5666;-3.257,.4656,3.1738;-3.3562,-1.224,2.5808;-2.8923,.2353,-2.4576;-3.2777,1.0838,-3.0342;-1.808,.1409,-2.614;-3.3794,-.6895,-2.7848;.2853,-.5683,-.074;3.606,-.7469,.2198;4.9322,-.3063,.2621;5.2291,1.0456,.0842;4.2004,1.9622,-.1369;2.8716,1.5294,-.1806;2.5963,.1803,-.0009;3.3716,-1.8059,.3583;5.738,-1.0247,.4349;6.2665,1.3862,.1176;4.4326,3.0214,-.2769;2.0645,2.2469,-.3544;-2.1261,-2.3502,-1.4015;-2.1166,-2.5802,.8844; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 84 C1[X(C11H13BF2IN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.8386,-.375,-.0461;-3.6324,1.6567,-.5233;-3.6274,1.5221,.8281;-3.941,2.4871,-1.1509;-3.9305,2.2123,1.6093;-2.0626,-1.751,-.1869;-3.1576,.4763,-1.0486;-3.1498,.2616,1.1069;-2.8736,-.2512,2.4389;-1.7879,-.3697,2.5666;-3.257,.4656,3.1738;-3.3562,-1.224,2.5808;-2.8923,.2353,-2.4576;-3.2777,1.0838,-3.0342;-1.808,.1409,-2.614;-3.3794,-.6895,-2.7848;.2853,-.5683,-.074;3.606,-.7469,.2198;4.9322,-.3063,.2621;5.2291,1.0456,.0842;4.2004,1.9622,-.1369;2.8716,1.5294,-.1806;2.5963,.1803,-.0008;3.3716,-1.8059,.3583;5.738,-1.0247,.4349;6.2665,1.3862,.1176;4.4326,3.0214,-.2769;2.0645,2.2469,-.3544;-2.1261,-2.3502,-1.4015;-2.1166,-2.5802,.8844; 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 1 1 11 14 14 12 1 1 1 12 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_PhI_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 R31 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 19 19 20 20 21 21 22 22 6 7 8 3 4 7 5 8 17 29 30 13 9 10 11 12 14 15 16 23 19 23 24 20 25 21 26 22 27 23 28 1.5859 1.3534 1.3533 1.3581 1.0857 1.3765 1.0857 1.3764 2.6313 1.3559 1.3559 1.4538 1.4538 1.0996 1.0959 1.0952 1.0959 1.0996 1.0953 2.4304 1.3981 1.3885 1.0935 1.3955 1.0933 1.3954 1.0924 1.3983 1.0934 1.3885 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 6 6 7 3 3 4 2 2 5 1 1 1 17 17 29 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 17 17 18 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 4 7 7 5 8 8 17 29 30 29 30 30 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 18 22 22 126.5326 126.6072 106.3183 130.6971 107.0682 122.2319 130.6958 107.072 122.2296 92.456 116.1065 116.1643 106.1918 106.0529 115.8302 109.7554 124.7966 125.0943 109.7578 124.8159 125.0659 109.3917 108.5015 110.3854 109.7595 108.9228 109.8686 108.5085 109.3929 110.3849 109.7822 109.8843 108.8773 118.9571 120.3091 120.7338 120.2122 119.7924 119.9954 119.9814 120.008 120.0106 120.1467 120.0057 119.8476 119.0183 120.2069 120.7748 119.3768 118.9388 121.6844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 6 6 17 17 23 23 15 15 -1 -2 183.7993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.3196 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 29 29 30 30 1 1 1 2 2 2 1 1 1 3 3 3 23 23 24 24 19 19 24 24 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 23 23 23 23 23 23 13 13 13 13 13 13 9 9 9 9 9 9 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 29 30 17 29 30 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 22 18 22 18 22 14 15 16 14 15 16 10 11 12 10 11 12 20 25 20 25 17 22 17 22 21 26 21 26 22 27 22 27 23 28 23 28 17 18 17 18 85.2753 -24.1051 -165.4894 -85.1083 165.5114 24.1271 -170.3113 3.1419 1.6565 175.1098 170.3017 -3.0878 -1.6583 -175.0478 -0.0257 179.3884 -179.4169 -0.0028 -1.0372 -174.4665 179.5085 6.0792 1.0418 174.411 -179.4833 -6.1141 165.514 -15.7189 -75.3621 103.4049 46.3885 -134.8444 178.8321 -61.418 58.3657 -8.7036 111.0462 -129.17 61.5972 -178.6852 -58.2422 -110.7963 8.9212 129.3642 -0.0171 -179.9926 179.9558 -0.0197 -179.9079 0.0428 0.1193 -179.9299 -0.0092 -179.9764 179.9662 -0.001 0.0109 -179.9667 179.9781 0.0006 0.0138 -179.9706 179.9914 0.0069 179.9098 -0.0412 -0.1059 179.9431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02821 0.00010 0.00140 0.00161 0.00605 0.00848 0.00873 0.01154 0.01203 0.01329 0.01437 0.01714 0.01772 0.01879 0.01922 0.02356 0.02398 0.02532 0.02646 0.02811 0.02985 0.03049 0.03738 0.04812 0.05385 0.05876 0.05895 0.06110 0.06130 0.07114 0.07679 0.09340 0.10286 0.10521 0.10659 0.10878 0.11155 0.11507 0.12153 0.12326 0.13475 0.13512 0.14717 0.15185 0.17244 0.17962 0.18107 0.18233 0.18729 0.18919 0.19415 0.21023 0.22672 0.23441 0.27825 0.28528 0.31532 0.34272 0.34541 0.35352 0.35596 0.35628 0.35682 0.35717 0.35823 0.35949 0.36137 0.36162 0.36430 0.36800 0.38160 0.38325 0.38430 0.41839 0.42423 0.42783 0.43457 0.44611 0.47495 0.48520 0.49233 0.50671 0.52544 0.58553 R20 R9 R1 D3 A10 1 0.77319 -0.53797 0.12135 0.11671 0.11662 D5 D6 D2 A12 A11 Angle between quadratic step and forces= 83.47 degrees. 1 2 0.00018979 0.00000002 0.00000001 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 R31 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 A51 A52 A53 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.99697 2.55748 2.55740 2.56638 2.05161 2.60119 2.05160 2.60106 4.97252 2.56222 2.56221 2.74728 2.74722 2.07794 2.07090 2.06970 2.07090 2.07790 2.06975 4.59275 2.64206 2.62380 2.06634 2.63719 2.06602 2.63688 2.06442 2.64232 2.06623 2.62393 2.06696 2.20841 2.20971 1.85560 2.28110 1.86869 2.13335 2.28107 1.86876 2.13331 1.61366 2.02644 2.02745 1.85340 1.85097 2.02162 1.91559 2.17811 2.18331 1.91564 2.17845 2.18281 1.90925 1.89371 1.92659 1.91566 1.90106 1.91757 1.89383 1.90927 1.92658 1.91606 1.91784 1.90027 2.07619 2.09979 2.10720 2.09810 2.09077 2.09431 2.09407 2.09454 2.09458 2.09696 2.09449 2.09174 2.07726 2.09801 2.10792 2.08352 2.07587 2.12379 3.20790 3.30425 1.48833 -0.42071 -2.88834 -1.48542 2.88872 0.42110 -2.97249 0.05484 0.02891 3.05624 2.97233 -0.05389 -0.02894 -3.05516 -0.00045 3.13092 -3.13142 -0.00005 -0.01810 -3.04501 3.13301 0.10610 0.01818 3.04405 -3.13257 -0.10671 2.88876 -0.27435 -1.31532 1.80476 0.80963 -2.35348 3.12121 -1.07195 1.01867 -0.15191 1.93812 -2.25444 1.07507 -3.11865 -1.01652 -1.93376 0.15570 2.25783 -0.00030 -3.14146 3.14082 -0.00034 -3.13999 0.00075 0.00208 -3.14037 -0.00016 -3.14118 3.14100 -0.00002 0.00019 -3.14101 3.14121 0.00001 0.00024 -3.14108 3.14144 0.00012 3.14002 -0.00072 -0.00185 3.14060 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00029 -0.00024 -0.00028 -0.00023 -0.00028 -0.00023 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00011 0.00012 0.00012 0.00013 0.00013 0.00014 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00003 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 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00029 -0.00024 -0.00028 -0.00023 -0.00028 -0.00023 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00011 0.00012 0.00012 0.00013 0.00013 0.00014 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00003 0.00001 2.99698 2.55748 2.55739 2.56638 2.05161 2.60119 2.05160 2.60106 4.97252 2.56221 2.56221 2.74728 2.74722 2.07794 2.07090 2.06970 2.07090 2.07790 2.06975 4.59276 2.64206 2.62380 2.06634 2.63719 2.06602 2.63688 2.06442 2.64232 2.06622 2.62393 2.06696 2.20841 2.20971 1.85561 2.28110 1.86869 2.13335 2.28107 1.86876 2.13331 1.61366 2.02644 2.02745 1.85340 1.85097 2.02162 1.91559 2.17811 2.18331 1.91564 2.17844 2.18281 1.90924 1.89371 1.92658 1.91567 1.90106 1.91758 1.89383 1.90927 1.92658 1.91606 1.91784 1.90027 2.07619 2.09979 2.10720 2.09810 2.09077 2.09431 2.09407 2.09454 2.09458 2.09695 2.09449 2.09174 2.07726 2.09801 2.10792 2.08352 2.07587 2.12379 3.20795 3.30422 1.48834 -0.42071 -2.88833 -1.48542 2.88872 0.42110 -2.97250 0.05485 0.02891 3.05626 2.97233 -0.05388 -0.02894 -3.05515 -0.00045 3.13092 -3.13142 -0.00005 -0.01810 -3.04503 3.13302 0.10609 0.01818 3.04403 -3.13257 -0.10672 2.88848 -0.27458 -1.31560 1.80452 0.80936 -2.35371 3.12127 -1.07189 1.01873 -0.15183 1.93819 -2.25437 1.07518 -3.11853 -1.01640 -1.93364 0.15584 2.25797 -0.00029 -3.14146 3.14082 -0.00034 -3.13996 0.00073 0.00211 -3.14038 -0.00016 -3.14118 3.14101 -0.00002 0.00019 -3.14101 3.14121 0.00001 0.00024 -3.14108 3.14144 0.00012 3.13999 -0.00071 -0.00188 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000987 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.350166e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 6 6 7 8 9 9 9 13 13 13 17 18 18 18 19 19 20 20 21 21 22 22 6 7 8 3 4 7 5 8 17 29 30 13 9 10 11 12 14 15 16 23 19 23 24 20 25 21 26 22 27 23 28 1.5859 1.3534 1.3533 1.3581 1.0857 1.3765 1.0857 1.3764 2.6313 1.3559 1.3559 1.4538 1.4538 1.0996 1.0959 1.0952 1.0959 1.0996 1.0953 2.4304 1.3981 1.3885 1.0935 1.3955 1.0933 1.3954 1.0924 1.3983 1.0934 1.3885 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 6 6 7 3 3 4 2 2 5 1 1 1 17 17 29 1 1 2 1 1 3 8 8 8 10 10 11 7 7 7 14 14 15 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 17 17 18 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 4 7 7 5 8 8 17 29 30 29 30 30 2 13 13 3 9 9 10 11 12 11 12 12 14 15 16 15 16 16 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 18 22 22 126.5326 126.6072 106.3183 130.6971 107.0682 122.2319 130.6958 107.072 122.2296 92.456 116.1065 116.1643 106.1918 106.0529 115.8302 109.7554 124.7966 125.0943 109.7578 124.8159 125.0659 109.3917 108.5015 110.3854 109.7595 108.9228 109.8686 108.5085 109.3929 110.3849 109.7822 109.8843 108.8773 118.9571 120.3091 120.7338 120.2122 119.7924 119.9954 119.9814 120.008 120.0106 120.1467 120.0057 119.8476 119.0183 120.2069 120.7748 119.3768 118.9388 121.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 6 17 23 15 -1 183.7993 -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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 6 6 8 8 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 29 29 30 30 1 1 1 2 2 2 1 1 1 3 3 3 23 23 24 24 19 19 24 24 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 8 8 8 8 23 23 23 23 23 23 13 13 13 13 13 13 9 9 9 9 9 9 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 29 30 17 29 30 2 13 2 13 3 9 3 9 5 8 5 8 1 13 1 13 1 9 1 9 18 22 18 22 18 22 14 15 16 14 15 16 10 11 12 10 11 12 20 25 20 25 17 22 17 22 21 26 21 26 22 27 22 27 23 28 23 28 17 18 17 85.2753 -24.1051 -165.4894 -85.1083 165.5114 24.1271 -170.3113 3.1419 1.6565 175.1098 170.3017 -3.0878 -1.6583 -175.0478 -0.0257 179.3884 -179.4169 -0.0028 -1.0372 -174.4665 179.5085 6.0792 1.0418 174.411 -179.4833 -6.1141 165.514 -15.7189 -75.3621 103.4049 46.3885 -134.8444 178.8321 -61.418 58.3657 -8.7036 111.0462 -129.17 61.5972 -178.6852 -58.2422 -110.7963 8.9212 129.3642 -0.0171 -179.9926 179.9558 -0.0197 -179.9079 0.0428 0.1193 -179.9299 -0.0092 -179.9764 179.9662 -0.001 0.0109 -179.9667 179.9781 0.0006 0.0138 -179.9706 179.9914 0.0069 179.9098 -0.0412 -0.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 333 A 315 A 315 558 333 71 70 1375.1705872719 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 -0.0205769602 0.000000 2.232855 0.000000 2.232796 1.358070 0.000000 3.259986 1.085668 2.223925 0.000000 3.259903 2.223906 1.085659 2.773888 0.000000 1.585931 3.766863 3.767169 4.734814 4.735296 0.000000 1.353360 1.376490 2.199190 2.160435 3.267411 2.627185 0.000000 1.353316 2.199189 1.376422 3.267412 2.160343 2.628001 2.166164 0.000000 2.488262 3.604150 2.511412 4.639338 2.806027 3.130780 3.573838 1.453766 0.000000 2.816017 4.129843 3.159907 5.159119 3.489109 3.092736 3.957452 2.093819 1.099599 0.000000 3.354039 3.902361 2.599225 4.822602 2.439727 4.199332 4.223650 2.079779 1.095874 1.795781 0.000000 2.808749 4.243808 3.269024 5.295224 3.616869 3.100209 4.012852 2.102911 1.095239 1.785995 1.793412 0.000000 2.488110 2.511825 3.604370 2.806681 4.639606 3.128831 1.453799 3.573810 4.920559 5.179546 5.647895 5.265908 0.000000 3.354073 2.599707 3.902740 2.440466 4.823060 4.197533 2.079894 4.223811 5.647967 5.975001 6.238762 6.071243 1.095872 0.000000 2.814672 3.161772 4.131050 3.492109 5.160634 3.087793 2.093845 3.957215 5.178823 5.205683 5.975269 5.589756 1.099577 1.796010 0.000000 2.809263 3.268433 4.243255 3.615978 5.294553 3.099973 2.102951 4.012777 5.266358 5.592173 6.070790 5.392190 1.095264 1.793603 1.785490 0.000000 3.129984 4.527730 4.526870 5.325068 5.323381 2.631345 3.727526 3.725981 4.048903 3.363064 4.915834 4.553966 4.052672 4.918010 3.366927 4.559947 0.000000 6.460770 7.663086 7.605252 8.324304 8.214995 5.771165 6.989352 6.887969 6.866921 5.894338 7.569473 7.367100 7.096532 7.831020 6.174935 7.604403 3.338447 0.000000 7.777207 8.821671 8.770964 9.409204 9.311592 7.156518 8.232580 8.145810 8.103776 7.104483 8.725635 8.655411 8.301387 8.955476 7.341836 8.860804 4.666411 1.398120 0.000000 8.192840 8.903233 8.900412 9.364478 9.358683 7.814274 8.481975 8.477345 8.536912 7.576457 9.049618 9.224499 8.548343 9.060417 7.590759 9.238414 5.202965 2.421963 1.395539 0.000000 7.417481 7.848282 7.899368 8.221111 8.320119 7.281184 7.561747 7.646209 7.847000 6.971845 8.295455 8.639511 7.659928 8.067726 6.749413 8.455588 4.662167 2.796374 2.416777 1.395377 0.000000 6.020885 6.514212 6.576794 6.947648 7.066734 5.925094 6.181711 6.286605 6.560397 5.732719 7.067079 7.347930 6.330991 6.793746 5.454158 7.126020 3.331745 2.425081 2.794978 2.421141 1.398254 0.000000 5.463418 6.422552 6.420447 7.027108 7.022903 5.046791 5.856037 5.852459 6.004850 5.110323 6.664947 6.638517 6.013620 6.672451 5.121359 6.649563 2.430376 1.388454 2.400468 2.772601 2.401399 1.388523 0.000000 6.385745 7.862728 7.764176 8.612876 8.428061 5.461773 7.058222 6.882126 6.763767 5.793064 7.551537 7.109289 7.164668 8.004547 6.281163 7.530086 3.353212 1.093462 2.166438 3.414169 3.889835 3.415351 2.162229 0.000000 8.614610 9.793456 9.713465 10.417791 10.263411 7.858968 9.142515 9.005481 8.875445 7.849321 9.520130 9.346093 9.188924 9.887532 8.221723 9.675046 5.495400 2.160782 1.093292 2.160633 3.407745 3.888270 3.392953 2.493169 0.000000 9.275365 9.923329 9.920355 10.344807 10.338656 8.905559 9.539531 9.534689 9.571370 8.599674 10.044216 10.270261 9.583345 10.055732 8.614573 10.284798 6.295410 3.411596 2.160067 1.092446 2.159948 3.411048 3.865047 4.316013 2.488465 0.000000 8.028716 8.183375 8.272442 8.436064 8.611325 8.060520 8.042714 8.186835 8.453767 7.634141 8.807427 9.319700 8.134647 8.414643 7.259843 9.004927 5.488893 3.889774 3.407941 2.160686 1.093399 2.161582 3.394133 4.983233 4.310695 2.488568 0.000000 5.568707 5.729895 5.858482 6.062886 6.308574 5.748418 5.557695 5.767637 6.199007 5.497260 6.628761 7.074418 5.748055 6.088808 4.953567 6.645750 3.342124 3.415922 3.888764 3.413169 2.165739 1.093786 2.162994 4.317613 4.982056 4.315149 2.492745 0.000000 2.499200 4.369751 4.713723 5.172552 5.756491 1.355867 3.029381 3.763171 4.439946 4.447747 5.490120 4.317434 2.896023 3.972878 2.788620 2.498426 3.279041 6.168962 7.534243 8.236358 7.760207 6.443470 5.537756 5.798122 8.183736 9.311530 8.551957 6.308017 0.000000 2.499976 4.714905 4.371994 5.757441 5.175303 1.355863 3.763295 3.031993 2.900632 2.797125 3.977272 2.500694 4.438230 5.488960 4.442792 4.316591 3.276504 6.045721 7.432587 8.230791 7.847394 6.550186 5.533174 5.567489 8.019749 9.305774 8.695960 6.505208 2.297545 0.000000 C11H13BF2IN2(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 0 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.6378,.06,.0201;-3.2404,2.189,-.2798;-3.2336,1.9459,1.0563;-3.4756,3.0926,-.8337;-3.4615,2.5961,1.8954;-1.9973,-1.3667,-.2437;-2.8854,1.0156,-.9057;-2.8747,.6278,1.2254;-2.6341,-.0144,2.5072;-1.5632,-.2441,2.6052;-2.9399,.6734,3.3037;-3.2053,-.9461,2.5803;-2.6593,.8654,-2.334;-2.9687,1.7901,-2.8343;-1.5906,.6828,-2.5172;-3.2354,.0198,-2.7246;.4532,-.4221,-.0804;3.745,-.9341,.1374;5.1074,-.6245,.1903;5.5292,.7036,.1148;4.5898,1.7273,-.014;3.2255,1.4258,-.0676;2.8255,.0984,.0096;3.4128,-1.9742,.1957;5.8433,-1.4268,.2906;6.5946,.9417,.156;4.9199,2.768,-.0737;2.4883,2.2275,-.169;-2.1304,-1.8572,-1.5007;-2.1182,-2.271,.7592; 0.6703355 0.1817018 0.1715052 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -1058.09510054243 -1058.09510054 1 0.7848 8.665254093884e+02 -5.156571876340e+03 1.856801356097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633982 LenY= 1572522652 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. 0.7848 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. Defaulting to unpruned grid for atomic number 53. 9067 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.71D-14 1.08D-09 XBig12= 3.38D+02 1.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.71D-14 1.08D-09 XBig12= 2.61D+01 8.87D-01. 90 vectors produced by pass 2 Test12= 3.71D-14 1.08D-09 XBig12= 1.24D+00 3.11D-01. 90 vectors produced by pass 3 Test12= 3.71D-14 1.08D-09 XBig12= 2.44D-02 2.42D-02. 90 vectors produced by pass 4 Test12= 3.71D-14 1.08D-09 XBig12= 3.31D-04 2.22D-03. 90 vectors produced by pass 5 Test12= 3.71D-14 1.08D-09 XBig12= 3.40D-06 2.01D-04. 90 vectors produced by pass 6 Test12= 3.71D-14 1.08D-09 XBig12= 3.04D-08 1.45D-05. 57 vectors produced by pass 7 Test12= 3.71D-14 1.08D-09 XBig12= 2.39D-10 1.09D-06. 18 vectors produced by pass 8 Test12= 3.71D-14 1.08D-09 XBig12= 1.80D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 3.71D-14 1.08D-09 XBig12= 1.56D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 708 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.090 -12.434 165.434 -0.538 -3.931 128.953 271.174 -3.529 201.493 2.053 -4.483 152.623 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 H H B N N C H H H C H H H I C C C C C C H H H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 19 19 0.02503 -0.00021 -0.00021 -0.00023 -0.00023 0.07363 0.02423 0.02426 -0.00291 0.00107 0.00004 0.00102 -0.00294 0.00004 0.00107 0.00102 0.00043 -0.00687 0.03022 -0.00709 0.03138 -0.00448 0.46432 0.00474 0.00113 0.00055 0.00118 0.00484 0.02806 0.02790 28.14312 -0.23992 -0.23879 -1.03536 -1.03217 105.61167 7.82857 7.83852 -3.27638 4.80487 0.18870 4.54905 -3.30321 0.18799 4.80320 4.57110 0.38899 -7.72343 33.97084 -7.97593 35.27944 -5.03291 521.98745 21.19173 5.05311 2.45074 5.25866 21.64287 118.08001 117.40451 10.04216 -0.08561 -0.08520 -0.36944 -0.36830 37.68487 2.79343 2.79698 -1.16909 1.71450 0.06733 1.62322 -1.17867 0.06708 1.71390 1.63108 0.13880 -2.75591 12.12164 -2.84601 12.58858 -1.79587 186.25810 7.56174 1.80307 0.87449 1.87642 7.72271 42.13388 41.89285 9.38753 -0.08003 -0.07965 -0.34536 -0.34429 35.22826 2.61133 2.61465 -1.09288 1.60273 0.06294 1.51740 -1.10183 0.06271 1.60217 1.52475 0.12975 -2.57626 11.33145 -2.66048 11.76796 -1.67880 174.11627 7.06880 1.68553 0.81748 1.75410 7.21928 39.38725 39.16193 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 -0.057683 0.008274 0.008186 -0.000788 -0.000807 0.149698 0.135474 0.135607 -0.001488 -0.001205 -0.000948 -0.000890 -0.001497 -0.000935 -0.001234 -0.000849 -0.034561 0.035649 0.017035 0.022625 0.014774 0.007441 0.522971 -0.000949 0.002870 0.000440 -0.000742 -0.005602 0.223609 0.222683 0.062699 -0.000466 -0.000072 0.001808 0.000437 -0.069315 -0.052960 -0.055100 -0.001366 -0.002123 -0.001485 -0.001218 -0.000704 -0.000574 -0.000887 -0.001436 0.015233 0.027687 -0.022389 0.014976 -0.019796 0.057019 -0.291517 0.007742 -0.000111 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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) 0 2-A -1058.0951005 0.784772 0. 0.750502 1.242E-9 8.241E-7 0.2305861 0.2480633 -1057.8470373 -1057.8460931 -1057.9159647 6.9918544,-6.6893408,-0.3025137,-10.2006996,-0.5389082,-1.9308438 C01 [X(C11H13B1F2I1N2)] -2.6944304 1.9714982 0.2151628 1.0885757 -0.2138994 -0.0246177 -1.9967929 -0.1337344 -0.0454229 -0.2001525 -0.0494555 0.3803806 -0.1233793 -0.0657221 -0.0893131 0.2706309 0.0421497 0.2820471 0.3242325 0.000056 0.0746836 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AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.8386,-.375,-.0461;-3.6324,1.6567,-.5233;-3.6274,1.5221,.8281;-3.941,2.4871,-1.1509;-3.9305,2.2123,1.6093;-2.0626,-1.751,-.1869;-3.1576,.4763,-1.0486;-3.1498,.2616,1.1069;-2.8736,-.2512,2.4389;-1.7879,-.3697,2.5666;-3.257,.4656,3.1738;-3.3562,-1.224,2.5808;-2.8923,.2353,-2.4576;-3.2777,1.0838,-3.0342;-1.808,.1409,-2.614;-3.3794,-.6895,-2.7848;.2853,-.5683,-.074;3.606,-.7469,.2198;4.9322,-.3063,.2621;5.2291,1.0456,.0842;4.2004,1.9622,-.1369;2.8716,1.5294,-.1806;2.5963,.1803,-.0009;3.3716,-1.8059,.3583;5.738,-1.0247,.4349;6.2665,1.3862,.1176;4.4326,3.0214,-.2769;2.0645,2.2469,-.3544;-2.1261,-2.3502,-1.4015;-2.1166,-2.5802,.8844; Gaussian 16 9-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C11H13BF2IN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 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 0 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.8386,-.375,-.0461;-3.6324,1.6567,-.5233;-3.6274,1.5221,.8281;-3.941,2.4871,-1.1509;-3.9305,2.2123,1.6093;-2.0626,-1.751,-.1869;-3.1576,.4763,-1.0486;-3.1498,.2616,1.1069;-2.8736,-.2512,2.4389;-1.7879,-.3697,2.5666;-3.257,.4656,3.1738;-3.3562,-1.224,2.5808;-2.8923,.2353,-2.4576;-3.2777,1.0838,-3.0342;-1.808,.1409,-2.614;-3.3794,-.6895,-2.7848;.2853,-.5683,-.074;3.606,-.7469,.2198;4.9322,-.3063,.2621;5.2291,1.0456,.0842;4.2004,1.9622,-.1369;2.8716,1.5294,-.1806;2.5963,.1803,-.0008;3.3716,-1.8059,.3583;5.738,-1.0247,.4349;6.2665,1.3862,.1176;4.4326,3.0214,-.2769;2.0645,2.2469,-.3544;-2.1261,-2.3502,-1.4015;-2.1166,-2.5802,.8844; chk=B_PhI_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 1 1 11 14 14 12 1 1 1 12 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 18.9984032 18.9984032 0 0 0 1 1 3 2 2 0 1 1 1 0 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "B_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 830 A 728 A 728 1146 830 71 70 1375.1705872719 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 -0.0205769602 0.000000 2.232855 0.000000 2.232796 1.358070 0.000000 3.259986 1.085668 2.223925 0.000000 3.259903 2.223906 1.085659 2.773888 0.000000 1.585931 3.766863 3.767169 4.734814 4.735296 0.000000 1.353360 1.376490 2.199190 2.160435 3.267411 2.627185 0.000000 1.353316 2.199189 1.376422 3.267412 2.160343 2.628001 2.166164 0.000000 2.488262 3.604150 2.511412 4.639338 2.806027 3.130780 3.573838 1.453766 0.000000 2.816017 4.129843 3.159907 5.159119 3.489109 3.092736 3.957452 2.093819 1.099599 0.000000 3.354039 3.902361 2.599225 4.822602 2.439727 4.199332 4.223650 2.079779 1.095874 1.795781 0.000000 2.808749 4.243808 3.269024 5.295224 3.616869 3.100209 4.012852 2.102911 1.095239 1.785995 1.793412 0.000000 2.488110 2.511825 3.604370 2.806681 4.639606 3.128831 1.453799 3.573810 4.920559 5.179546 5.647895 5.265908 0.000000 3.354073 2.599707 3.902740 2.440466 4.823060 4.197533 2.079894 4.223811 5.647967 5.975001 6.238762 6.071243 1.095872 0.000000 2.814672 3.161772 4.131050 3.492109 5.160634 3.087793 2.093845 3.957215 5.178823 5.205683 5.975269 5.589756 1.099577 1.796010 0.000000 2.809263 3.268433 4.243255 3.615978 5.294553 3.099973 2.102951 4.012777 5.266358 5.592173 6.070790 5.392190 1.095264 1.793603 1.785490 0.000000 3.129984 4.527730 4.526870 5.325068 5.323381 2.631345 3.727526 3.725981 4.048903 3.363064 4.915834 4.553966 4.052672 4.918010 3.366927 4.559947 0.000000 6.460770 7.663086 7.605252 8.324304 8.214995 5.771165 6.989352 6.887969 6.866921 5.894338 7.569473 7.367100 7.096532 7.831020 6.174935 7.604403 3.338447 0.000000 7.777207 8.821671 8.770964 9.409204 9.311592 7.156518 8.232580 8.145810 8.103776 7.104483 8.725635 8.655411 8.301387 8.955476 7.341836 8.860804 4.666411 1.398120 0.000000 8.192840 8.903233 8.900412 9.364478 9.358683 7.814274 8.481975 8.477345 8.536912 7.576457 9.049618 9.224499 8.548343 9.060417 7.590759 9.238414 5.202965 2.421963 1.395539 0.000000 7.417481 7.848282 7.899368 8.221111 8.320119 7.281184 7.561747 7.646209 7.847000 6.971845 8.295455 8.639511 7.659928 8.067726 6.749413 8.455588 4.662167 2.796374 2.416777 1.395377 0.000000 6.020885 6.514212 6.576794 6.947648 7.066734 5.925094 6.181711 6.286605 6.560397 5.732719 7.067079 7.347930 6.330991 6.793746 5.454158 7.126020 3.331745 2.425081 2.794978 2.421141 1.398254 0.000000 5.463418 6.422552 6.420447 7.027108 7.022903 5.046791 5.856037 5.852459 6.004850 5.110323 6.664947 6.638517 6.013620 6.672451 5.121359 6.649563 2.430376 1.388454 2.400468 2.772601 2.401399 1.388523 0.000000 6.385745 7.862728 7.764176 8.612876 8.428061 5.461773 7.058222 6.882126 6.763767 5.793064 7.551537 7.109289 7.164668 8.004547 6.281163 7.530086 3.353212 1.093462 2.166438 3.414169 3.889835 3.415351 2.162229 0.000000 8.614610 9.793456 9.713465 10.417791 10.263411 7.858968 9.142515 9.005481 8.875445 7.849321 9.520130 9.346093 9.188924 9.887532 8.221723 9.675046 5.495400 2.160782 1.093292 2.160633 3.407745 3.888270 3.392953 2.493169 0.000000 9.275365 9.923329 9.920355 10.344807 10.338656 8.905559 9.539531 9.534689 9.571370 8.599674 10.044216 10.270261 9.583345 10.055732 8.614573 10.284798 6.295410 3.411596 2.160067 1.092446 2.159948 3.411048 3.865047 4.316013 2.488465 0.000000 8.028716 8.183375 8.272442 8.436064 8.611325 8.060520 8.042714 8.186835 8.453767 7.634141 8.807427 9.319700 8.134647 8.414643 7.259843 9.004927 5.488893 3.889774 3.407941 2.160686 1.093399 2.161582 3.394133 4.983233 4.310695 2.488568 0.000000 5.568707 5.729895 5.858482 6.062886 6.308574 5.748418 5.557695 5.767637 6.199007 5.497260 6.628761 7.074418 5.748055 6.088808 4.953567 6.645750 3.342124 3.415922 3.888764 3.413169 2.165739 1.093786 2.162994 4.317613 4.982056 4.315149 2.492745 0.000000 2.499200 4.369751 4.713723 5.172552 5.756491 1.355867 3.029381 3.763171 4.439946 4.447747 5.490120 4.317434 2.896023 3.972878 2.788620 2.498426 3.279041 6.168962 7.534243 8.236358 7.760207 6.443470 5.537756 5.798122 8.183736 9.311530 8.551957 6.308017 0.000000 2.499976 4.714905 4.371994 5.757441 5.175303 1.355863 3.763295 3.031993 2.900632 2.797125 3.977272 2.500694 4.438230 5.488960 4.442792 4.316591 3.276504 6.045721 7.432587 8.230791 7.847394 6.550186 5.533174 5.567489 8.019749 9.305774 8.695960 6.505208 2.297545 0.000000 C11H13BF2IN2(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 0 335.8433763999999 AuxInfo=1/0/N:20,19,21,18,22,23,17;9,13,3,2,1,6,29,30,8,7/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:30nC3C3C3HHBNNCHHHCHHHIC3C3C3C3C3C3HHHHHFF/rB:;s2;s2;s3;s1;s1s2;s1s3;s8;s9;s9;s9;s7;s13;s13;s13;;;s18;s19;s20;s21;s17s18s22;s18;s19;s20;s21;s22;s6;s6;/rC:-2.6378,.06,.0201;-3.2404,2.189,-.2798;-3.2336,1.9459,1.0563;-3.4756,3.0926,-.8337;-3.4615,2.5961,1.8954;-1.9973,-1.3667,-.2437;-2.8854,1.0156,-.9057;-2.8747,.6278,1.2254;-2.6341,-.0144,2.5072;-1.5632,-.2441,2.6052;-2.9399,.6734,3.3037;-3.2053,-.9461,2.5803;-2.6593,.8654,-2.334;-2.9687,1.7901,-2.8343;-1.5906,.6828,-2.5172;-3.2354,.0198,-2.7246;.4532,-.4221,-.0804;3.745,-.9341,.1374;5.1074,-.6245,.1903;5.5292,.7036,.1148;4.5898,1.7273,-.014;3.2255,1.4258,-.0676;2.8255,.0984,.0096;3.4128,-1.9742,.1957;5.8433,-1.4268,.2906;6.5946,.9417,.156;4.9199,2.768,-.0737;2.4883,2.2275,-.169;-2.1304,-1.8572,-1.5007;-2.1182,-2.271,.7592; 0.6703355 0.1817018 0.1715052 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 803 803 803 803 803 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -1058.56687108686 -1058.65953958013 -0.092668493266 -1058.94517494213 -0.285635362002 -1058.94621354911 -0.001038606987 -1058.94625932580 -0.000045776682 -1058.94626756123 -0.000008235433 -1058.94626829718 -0.000000735950 -1058.94626853512 -0.000000237937 -1058.94626861613 -0.000000081011 -1058.94626866306 -0.000000046933 -1058.94626868046 -0.000000017399 -1058.94626868773 -0.000000007267 -1058.94626869141 -0.000000003681 -1058.94626869249 -0.000000001086 -1058.94626869277 -0.000000000272 -1058.94626869283 -0.000000000064 -1058.94626869284 -0.000000000010 -1058.94626869286 -0.000000000018 -1058.94626869 18 0.7859 8.708994006231e+02 -5.162506951480e+03 1.857511271852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571468476 LenY= 1570778746 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. 0.7859 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 H H B N N C H H H C H H H I C C C C C C H H H H H F F 13 13 13 1 1 11 14 14 13 1 1 1 13 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 19 19 0.02329 -0.00098 -0.00097 -0.00025 -0.00025 0.04238 0.01154 0.01157 -0.00190 0.00104 0.00004 0.00106 -0.00192 0.00004 0.00103 0.00107 0.00143 -0.00112 0.02234 -0.00292 0.02337 0.00083 0.32795 0.00457 0.00144 0.00052 0.00148 0.00468 0.01652 0.01635 26.18689 -1.10110 -1.09442 -1.11137 -1.10949 60.78411 3.72822 3.73807 -2.13739 4.62705 0.17712 4.73512 -2.15760 0.17908 4.61754 4.77141 1.28480 -1.25729 25.11569 -3.27722 26.27651 0.93316 368.68187 20.43963 6.43157 2.34637 6.60676 20.93777 69.49603 68.80976 9.34413 -0.39290 -0.39052 -0.39657 -0.39589 21.68928 1.33032 1.33384 -0.76267 1.65105 0.06320 1.68961 -0.76988 0.06390 1.64765 1.70256 0.45845 -0.44863 8.96190 -1.16939 9.37611 0.33298 131.55486 7.29337 2.29494 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2.91417 2.92000 2.92460 2.92978 2.94694 2.96242 2.96889 2.97673 2.98462 2.98584 2.99848 3.00449 3.01262 3.02080 3.02238 3.04480 3.04617 3.05079 3.05423 3.08659 3.08674 3.09167 3.09848 3.11021 3.12822 3.13421 3.13872 3.14074 3.14631 3.14827 3.14957 3.16574 3.17521 3.18028 3.18232 3.18860 3.19883 3.20672 3.20894 3.21165 3.21984 3.22573 3.22884 3.23761 3.24220 3.24664 3.25839 3.25966 3.26423 3.27208 3.27783 3.27942 3.29049 3.29777 3.31440 3.32010 3.32546 3.32865 3.33296 3.37065 3.38470 3.39820 3.40506 3.40957 3.41411 3.41990 3.42301 3.42834 3.44244 3.44719 3.46245 3.46513 3.47342 3.47731 3.48308 3.50557 3.51460 3.52196 3.54117 3.54238 3.54829 3.56110 3.56993 3.57684 3.57781 3.59513 3.59677 3.59761 3.61186 3.62656 3.63379 3.64592 3.64958 3.66897 3.68093 3.68485 3.68893 3.69699 3.69723 3.73385 3.74755 3.75139 3.75961 3.76115 3.76717 3.77657 3.78273 3.79180 3.82291 3.84253 3.85609 3.85691 3.86082 3.86313 3.86531 3.86667 3.89625 3.90853 3.91218 3.91838 3.92644 3.93191 3.93647 3.93856 3.94048 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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)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2025-05-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1058.9462687 S2=0.785856 S2-1=0. 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