Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 46 46 193 (5D, 7F) def2SVP 51 51 C1[X(C5H9BCl2N2)] C1[X(C5H9BCl2N2)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 169.78389999999996 0 1 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1989,.07,.014;3.7052,-1.16,-.0765;3.5452,.8599,-.9965;1.5953,-.01,-.0356;.7759,1.0695,-.0267;-.5478,.6789,-.0074;-.5478,-.6788,-.0074;.7759,-1.0895,-.0267;3.4976,.66,1.2107;-1.8668,-1.7675,.0053;-1.8467,1.7675,.0053;1.233,2.4434,.0329;.6772,3.0566,-.6948;1.0933,2.855,1.0423;2.3052,2.4508,-.221;1.1929,-2.4834,-.0071;.8732,-2.9551,.9423;.7372,-3.0166,-.8548;2.2852,-2.4909,-.081; /usr/local/CompChem/Gaussian/g16/g16 Output=e1_H.log chk=e1_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 11 1 1 12 14 12 12 14 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 3 3 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 4 5 5 6 6 7 7 8 12 12 12 16 16 16 2 3 4 9 5 8 6 12 7 11 8 10 16 13 14 15 17 18 19 1.3332 1.3285 1.6063 1.3673 1.3553 1.3553 1.3803 1.4492 1.3577 1.6948 1.3861 1.7102 1.4551 1.102 1.099 1.1019 1.1073 1.1003 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 5 5 13 13 14 8 8 8 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 9 4 9 9 5 8 8 6 12 12 7 11 11 8 10 10 7 16 16 13 14 15 14 15 15 17 18 19 18 19 19 113.454 109.3329 111.9948 105.447 110.6207 105.4617 124.3123 130.019 105.5931 110.7634 124.3809 124.7654 106.4398 123.5942 129.9654 107.2327 129.5351 123.2316 109.9704 126.1415 123.8724 109.9543 110.6584 107.6881 109.5095 109.5619 109.4403 109.6848 109.5769 106.9522 109.5466 110.0653 110.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 9 9 1 1 8 8 1 1 5 5 4 4 12 12 4 4 4 6 6 6 5 5 11 11 6 6 10 10 4 4 4 7 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 16 16 5 8 5 8 5 8 6 12 6 12 7 16 7 16 7 11 7 11 13 14 15 13 14 15 8 10 8 10 4 16 4 16 17 18 19 17 18 19 -176.913 6.7193 -54.5995 129.0328 62.4996 -113.868 -176.8879 -0.2063 0.2248 176.9064 176.663 -1.9386 -0.2227 -178.8243 -0.1417 -179.8868 -176.8079 3.447 135.2659 -103.6297 15.9469 -48.5118 72.5926 -167.8308 0.0 -179.7145 179.723 0.0085 0.141 178.7808 179.8777 -1.4824 114.9551 -124.7554 -4.3846 -63.4618 56.8277 177.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 203 A 193 A 337 203 708.7355115448 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00096 0.00172 0.00958 0.01443 0.01578 0.02201 0.02393 0.03642 0.04082 0.06287 0.07234 0.07517 0.07688 0.07894 0.08064 0.12471 0.15109 0.15774 0.15889 0.16052 0.16356 0.16712 0.16954 0.17209 0.17886 0.19873 0.20724 0.22973 0.24032 0.24417 0.24694 0.25216 0.26330 0.30859 0.33055 0.33551 0.33660 0.33832 0.34273 0.34618 0.34971 0.36297 0.38207 0.39793 0.41508 0.47432 0.50140 0.51885 0.58074 0.69497 -1.95390478e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.31296 2.33154 3.02231 2.32874 2.55974 2.55824 2.61306 2.74295 2.56758 3.21829 2.61512 3.21802 2.74360 2.06971 2.07501 2.07250 2.07532 2.07549 2.06822 1.94603 1.94416 1.95117 1.85482 1.90573 1.85730 2.16222 2.27416 1.84680 1.92595 2.14872 2.20841 1.86244 2.16716 2.25358 1.86706 2.26434 2.15179 1.92252 2.19260 2.16805 1.90387 1.91786 1.89986 1.92265 1.92727 1.89220 1.92029 1.92085 1.87487 1.90940 1.91944 1.91882 3.11094 -0.02915 -1.04945 2.09365 0.98027 -2.15982 -3.13735 -0.01117 0.00306 3.12923 3.13862 -0.00668 -0.00168 3.13621 -0.00329 3.13963 -3.12881 0.01411 2.95672 -1.21706 0.85267 -0.20286 1.90654 -2.30691 0.00213 -3.13807 -3.14087 0.00211 -0.00031 -3.13826 3.14001 0.00205 2.10577 -2.07211 0.01661 -1.04003 1.06528 -3.12919 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00005 0.00004 0.00001 -0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00042 0.00047 0.00043 0.00048 0.00042 0.00047 0.00005 0.00001 0.00001 -0.00003 -0.00006 0.00003 -0.00002 0.00008 0.00001 0.00001 0.00005 0.00005 -0.00005 -0.00002 -0.00008 -0.00010 -0.00006 -0.00013 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00007 -0.00000 -0.00010 -0.00021 -0.00021 -0.00022 -0.00010 -0.00010 -0.00011 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00009 -0.00002 0.00001 -0.00008 0.00003 -0.00003 -0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00004 0.00004 0.00004 0.00003 -0.00001 -0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00006 0.00005 -0.00004 0.00010 0.00001 0.00007 -0.00002 -0.00005 -0.00016 0.00003 -0.00009 0.00010 0.00001 0.00002 -0.00007 -0.00007 0.00001 0.00005 0.00013 0.00005 0.00009 0.00007 -0.00008 -0.00005 -0.00006 0.00008 0.00005 -0.00000 -0.00003 -0.00006 0.00003 -0.00004 0.00005 0.00008 0.00002 0.00009 -0.00002 -0.00008 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00001 0.00001 -0.00008 0.00001 -0.00003 -0.00009 0.00007 0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00000 0.00005 0.00047 0.00043 0.00053 0.00049 0.00049 0.00045 -0.00000 -0.00016 0.00003 -0.00012 0.00004 0.00005 0.00000 0.00001 -0.00006 0.00002 0.00010 0.00018 0.00000 0.00007 -0.00001 -0.00018 -0.00011 -0.00019 0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00005 -0.00013 -0.00019 -0.00013 -0.00013 -0.00018 -0.00012 2.31296 2.33154 3.02232 2.32873 2.55973 2.55821 2.61309 2.74294 2.56758 3.21828 2.61510 3.21801 2.74360 2.06970 2.07501 2.07249 2.07532 2.07549 2.06822 1.94612 1.94415 1.95117 1.85474 1.90574 1.85726 2.16214 2.27423 1.84682 1.92593 2.14866 2.20848 1.86243 2.16719 2.25356 1.86707 2.26437 2.15175 1.92252 2.19260 2.16806 1.90386 1.91787 1.89984 1.92270 1.92729 1.89215 1.92026 1.92082 1.87490 1.90938 1.91944 1.91887 3.11142 -0.02872 -1.04892 2.09413 0.98076 -2.15938 -3.13735 -0.01133 0.00309 3.12911 3.13866 -0.00663 -0.00168 3.13622 -0.00335 3.13965 -3.12871 0.01429 2.95673 -1.21699 0.85267 -0.20304 1.90643 -2.30710 0.00219 -3.13801 -3.14089 0.00209 -0.00035 -3.13831 3.13997 0.00201 2.10564 -2.07230 0.01648 -1.04015 1.06509 -3.12931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001127 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.185414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 4 4 5 5 6 6 7 7 8 12 12 12 16 16 16 2 3 4 9 5 8 6 12 7 11 8 10 16 13 14 15 17 18 19 1.224 1.2338 1.5993 1.2323 1.3546 1.3538 1.3828 1.4515 1.3587 1.703 1.3839 1.7029 1.4519 1.0952 1.098 1.0967 1.0982 1.0983 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 5 5 13 13 14 8 8 8 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 9 4 9 9 5 8 8 6 12 12 7 11 11 8 10 10 7 16 16 13 14 15 14 15 15 17 18 19 18 19 19 111.4993 111.392 111.7936 106.2736 109.1904 106.4152 123.8862 130.2997 105.814 110.3486 123.1123 126.5325 106.7099 124.1693 129.1207 106.9747 129.7369 123.2884 110.1525 125.6268 124.2204 109.0837 109.8854 108.854 110.1597 110.4242 108.4152 110.0244 110.0563 107.4222 109.4003 109.976 109.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 9 9 1 1 8 8 1 1 5 5 4 4 12 12 4 4 4 6 6 6 5 5 11 11 6 6 10 10 4 4 4 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 16 5 8 5 8 5 8 6 12 6 12 7 16 7 16 7 11 7 11 13 14 15 13 14 15 8 10 8 10 4 16 4 16 17 18 19 17 18 178.244 -1.67 -60.1289 119.9571 56.1652 -123.7488 -179.7567 -0.64 0.1751 179.2919 179.8295 -0.3827 -0.0963 179.6916 -0.1885 179.8875 -179.2678 0.8082 169.4077 -69.7324 48.8546 -11.6229 109.237 -132.176 0.1223 -179.7982 -179.9587 0.1208 -0.0176 -179.8091 179.9092 0.1177 120.6516 -118.7233 0.9516 -59.5892 61.0359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0124767643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1989,.07,.014;3.7051,-1.16,-.0765;3.5452,.8599,-.9965;1.5953,-.01,-.0356;.7759,1.0695,-.0267;-.5478,.6789,-.0074;-.5478,-.6788,-.0074;.7759,-1.0895,-.0267;3.4976,.66,1.2107;-1.8668,-1.7675,.0053;-1.8467,1.7675,.0053;1.233,2.4434,.0329;.6772,3.0566,-.6948;1.0933,2.855,1.0423;2.3052,2.4508,-.221;1.1929,-2.4834,-.0071;.8732,-2.9551,.9423;.7372,-3.0166,-.8548;2.2852,-2.4908,-.081; 0.000000 1.333166 0.000000 1.328532 2.225356 0.000000 1.606337 2.403242 2.341392 0.000000 2.621372 3.681526 2.941640 1.355299 0.000000 3.795933 4.634008 4.214703 2.251309 1.380288 0.000000 3.820890 4.280680 4.483177 2.245271 2.193012 1.357710 0.000000 2.686455 2.930548 3.522736 1.355299 2.158974 2.208990 1.386082 0.000000 1.367325 2.238821 2.216770 2.370861 3.017751 4.224915 4.431950 3.464102 0.000000 5.388600 5.605515 6.098823 3.882808 3.877222 2.779248 1.710196 2.728396 6.010180 0.000000 5.323519 6.276961 5.558754 3.874120 2.714103 1.694819 2.769812 3.878327 5.589426 3.535016 0.000000 3.081908 4.371258 2.985486 2.480944 1.449164 2.507278 3.594616 3.562817 3.113889 5.228796 3.153123 0.000000 3.972529 5.227835 3.625106 3.268244 2.098710 2.761655 3.990814 4.200696 4.162862 5.498464 2.919261 1.102030 0.000000 3.639726 4.918743 3.761503 3.101982 2.105161 2.920740 4.035264 4.099122 3.259984 5.586097 3.301753 1.099024 1.797579 0.000000 2.553858 3.875385 2.160944 2.567879 2.069949 3.365320 4.240330 3.861398 2.584315 5.937210 4.213889 1.101926 1.800529 1.796726 0.000000 3.247150 2.840310 4.205905 2.506059 3.577324 3.609730 2.507332 1.455093 4.083588 3.142364 5.225878 4.927096 5.606250 5.441505 5.062536 0.000000 3.927012 3.504282 5.045034 3.186048 4.140692 4.015782 2.846455 2.104461 4.475314 3.129789 5.529769 5.486301 6.233622 5.815116 5.712034 1.107263 0.000000 4.042485 3.586314 4.788746 3.232180 4.169298 4.003193 2.798989 2.097829 5.040231 3.013390 5.504868 5.553814 6.075526 6.180740 5.722994 1.100301 1.803310 0.000000 2.720600 1.946134 3.695038 2.575366 3.867406 4.251874 3.363749 2.060282 3.614753 4.215372 5.934104 5.046445 5.808275 5.591140 4.943670 1.094770 1.804532 1.808753 0.000000 C5H9BCl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1426,-.6012,.0128;3.3808,-1.9101,-.073;3.6451,.0953,-1.0007;1.5576,-.3448,-.036;.9817,.882,-.031;-.3944,.7764,-.0098;-.6779,-.5513,-.0046;.5309,-1.2294,-.0228;3.5593,-.0822,1.2072;-2.195,-1.3405,.0126;-1.4374,2.1123,-.0009;1.7156,2.1304,.0232;1.2993,2.8434,-.7067;1.666,2.5658,1.0311;2.7655,1.9128,-.231;.6478,-2.6796,.002;.2376,-3.0706,.9533;.0898,-3.1089,-.8435;1.7143,-2.9152,-.0721; 1.0906701 1.0093640 0.5306070 -101.72832 -101.72690 -14.54644 -14.54335 -10.41739 -10.41654 -10.38619 -10.35892 -10.35666 -9.63599 -9.63424 -7.39029 -7.38859 -7.37971 -7.37965 -7.37799 -7.37790 -6.80189 -1.18439 -1.07071 -1.02085 -0.98662 -0.90175 -0.84679 -0.80644 -0.72515 -0.72236 -0.64632 -0.62022 -0.58641 -0.57803 -0.56776 -0.56423 -0.56276 -0.51592 -0.51238 -0.50138 -0.46941 -0.46708 -0.44555 -0.44326 -0.39312 -0.39030 -0.36485 -0.34282 -0.31067 0.06076 0.06309 0.08178 0.12493 0.14194 0.15379 0.18105 0.19022 0.19937 0.20490 0.21315 0.21553 0.24311 0.24651 0.25989 0.27106 0.29510 0.30935 0.34242 0.37581 0.39271 0.40496 0.40910 0.43591 0.46663 0.48350 0.49375 0.50906 0.52206 0.52755 0.53870 0.55929 0.59288 0.61801 0.63200 0.64567 0.64978 0.66073 0.66815 0.69872 0.71254 0.71547 0.72328 0.72538 0.72860 0.74098 0.75646 0.76314 0.77808 0.78204 0.79182 0.79513 0.81926 0.82356 0.82819 0.83022 0.83476 0.83581 0.85506 0.89586 0.90311 0.90781 0.92143 0.93571 0.95182 0.98591 1.01360 1.01820 1.07740 1.10637 1.11378 1.12390 1.17663 1.21442 1.24506 1.26888 1.28697 1.29589 1.31318 1.36225 1.39734 1.44487 1.45709 1.52191 1.53376 1.54397 1.56195 1.57177 1.57904 1.58761 1.59846 1.61140 1.62880 1.64310 1.65815 1.69124 1.71581 1.81471 1.83999 1.84630 1.84977 1.88455 1.89193 1.89697 1.90884 1.92534 1.95552 2.00759 2.02586 2.06103 2.08752 2.09575 2.10292 2.12069 2.14659 2.16458 2.17357 2.23480 2.23885 2.29906 2.36184 2.37748 2.39156 2.40289 2.43351 2.43598 2.47202 2.50524 2.51373 2.54264 2.57688 2.70175 2.72401 2.73072 2.78547 2.80261 2.82710 2.88397 2.94869 2.98008 2.99461 3.00217 3.03368 3.18094 3.25361 3.38142 3.39741 1-A. -4.9299 0.8726 -0.0826 5.0072 -97.3701 -63.2269 -76.2718 6.8999 -0.3535 0.0581 -18.4138 15.7294 2.6844 6.8999 -0.3535 0.0581 -142.0020 4.2609 0.0455 -11.4926 25.8233 -1.5474 -20.5884 3.3329 -0.0070 0.2653 -1824.9841 -1120.9289 -111.0240 100.4696 -6.9318 28.7720 -0.9212 -1.3464 1.0462 -443.0560 -294.7088 -214.8032 0.5203 0.5561 11.9876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1799,.0767,.083;3.6856,-1.0366,.1378;3.5315,.6835,-.9321;1.584,-.0099,.0231;.7696,1.072,-.0084;-.5545,.676,-.0523;-.5562,-.6827,-.052;.7661,-1.0883,-.0052;3.4549,.7535,1.0753;-1.8661,-1.7697,-.0999;-1.8737,1.7521,-.0982;1.2627,2.4368,.0226;.4375,3.1209,-.2022;1.6806,2.6605,1.0131;2.0609,2.5422,-.7221;1.1947,-2.4754,.0063;.7748,-2.9916,.88;.8617,-2.9801,-.9106;2.2879,-2.4802,.059; 0.000000 1.223965 0.000000 1.233800 2.031562 0.000000 1.599337 2.341789 2.277290 0.000000 2.609297 3.601480 2.938065 1.354558 0.000000 3.784606 4.576899 4.179688 2.247113 1.382773 0.000000 3.814820 4.260767 4.398889 2.244681 2.199670 1.358707 0.000000 2.681656 2.923503 3.412646 1.353760 2.160311 2.204323 1.383861 0.000000 1.232317 2.033878 2.010080 2.278248 2.913202 4.165713 4.407102 3.433619 0.000000 5.376294 5.604986 5.987098 3.874956 3.876955 2.775633 1.702901 2.720619 6.005118 0.000000 5.327151 6.224040 5.572557 3.882690 2.730873 1.703045 2.768833 3.878815 5.546932 3.521876 0.000000 3.041286 4.236528 3.022042 2.467762 1.451508 2.531503 3.611839 3.560049 2.957586 5.244018 3.212558 0.000000 4.107253 5.286854 4.005808 3.341792 2.084700 2.642768 3.934145 4.226635 4.042453 5.406992 2.688114 1.095245 0.000000 3.128784 4.295903 3.334345 2.849719 2.096863 3.173222 4.161136 3.990887 2.605500 5.783210 3.833196 1.098050 1.798394 0.000000 2.824760 4.023316 2.379389 2.701189 2.082914 3.282090 4.206957 3.920652 2.893674 5.865314 4.061368 1.096718 1.800192 1.780267 0.000000 3.234150 2.879615 4.039808 2.496060 3.572807 3.604805 2.506543 1.451852 4.083802 3.142912 5.224758 4.912716 5.651169 5.256206 5.143700 0.000000 3.979153 3.584111 4.938565 3.206100 4.159518 4.010864 2.823252 2.099018 4.609463 3.070373 5.520298 5.517279 6.216686 5.725782 5.902855 1.098211 0.000000 3.962956 3.584852 4.533310 3.196168 4.152367 4.013684 2.832949 2.099487 4.960736 3.092432 5.525993 5.511350 6.156673 6.015672 5.654236 1.098304 1.792662 0.000000 2.708039 2.010922 3.540859 2.568789 3.863609 4.248885 3.366276 2.063305 3.584932 4.217306 5.937653 5.022833 5.904594 5.263638 5.087831 1.094455 1.795865 1.795547 0.000000 C5H9BCl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1362,-.5785,.0005;3.4042,-1.7721,.0389;3.5686,-.0507,-1.0275;1.5554,-.3354,-.0019;.9799,.8908,-.0057;-.3981,.7752,-.0014;-.6786,-.5542,.001;.5331,-1.2228,.0009;3.5793,.0217,.9813;-2.1846,-1.349,.0019;-1.469,2.0994,-.0016;1.7434,2.1252,.0054;1.0688,2.9654,-.1907;2.2333,2.2526,.9799;2.5193,2.0689,-.7676;.6679,-2.6684,-.0008;.1822,-3.0925,.8881;.2061,-3.0887,-.9044;1.738,-2.8977,.0125; 1.0996706 1.0049064 0.5308740 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 19 MxSgA2= 19. 1 -1.93956605e+00 3.43321677e-01 -3.24804281e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5 1 1 6 7 6 6 7 1 17 17 6 1 1 1 6 1 1 1 0.023063882 0.000964912 0.006295599 -0.010284080 0.034285806 0.001919169 -0.004941804 -0.019741621 0.024358954 -0.001107477 0.000566856 0.003796075 0.000945929 0.001750630 -0.000073465 0.003286998 -0.003920967 -0.000070121 -0.002629735 -0.004389074 -0.000318504 -0.001546520 0.000977803 -0.000123736 -0.007545777 -0.017094338 -0.034783592 0.003020450 0.002326514 -0.000143854 -0.002766546 0.002227470 0.000081250 0.004288476 0.003959700 -0.004219998 0.000840471 -0.002072783 0.002094978 -0.000084592 -0.000652536 0.000136188 -0.004510218 -0.000076390 0.001347931 -0.003094257 0.000058207 0.003804916 0.001946885 0.001975430 -0.005059992 0.001550496 0.000276302 0.001282090 -0.000432582 -0.001421921 -0.000323888 0.034783592 0.009056005 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 0 1 -1250.04839877411 -1250.04848116211 -0.000082388000 -1250.04848627486 -0.000005112743 -1250.04839242242 0.000093852434 -1250.04839278885 -0.000000366430 -1250.04839280445 -0.000000015594 -1250.04839284072 -0.000000036275 -1250.04839284164 -0.000000000917 -1250.04839284176 -0.000000000119 -1250.04839284179 -0.000000000029 -1250.04839284 10 1.244480717534e+03 -4.368631050290e+03 1.164313820742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572776452 LenY= 1572734802 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT4871.100S Wed Jul 2 00:37:12 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H C N C C N H Cl Cl C H H H C H H H -0.217065 -0.104290 -0.097015 0.277828 -0.274335 0.108208 0.098502 -0.282798 -0.085658 -0.032999 -0.028917 0.075386 0.064204 0.075400 0.108253 0.087414 0.072641 0.068336 0.086903 -0.00000 -101.72672 -101.72564 -14.54328 -14.54109 -10.41643 -10.41411 -10.38069 -10.35670 -10.35549 -9.63423 -9.63314 -7.38854 -7.38746 -7.37803 -7.37785 -7.37689 -7.37680 -6.76513 -1.18194 -1.06846 -1.01927 -0.98534 -0.90066 -0.84362 -0.80653 -0.72291 -0.72091 -0.64560 -0.61794 -0.58484 -0.58019 -0.56708 -0.56439 -0.56060 -0.51527 -0.51383 -0.50264 -0.46792 -0.46392 -0.44530 -0.44145 -0.39597 -0.39034 -0.36637 -0.34777 -0.31150 0.06640 0.06764 0.08320 0.12666 0.14584 0.15668 0.18406 0.19532 0.20065 0.20524 0.20686 0.23029 0.24886 0.25480 0.27737 0.28524 0.29606 0.32427 0.35705 0.38112 0.38719 0.40650 0.41347 0.43291 0.47162 0.47645 0.48197 0.51189 0.52305 0.53203 0.53877 0.55306 0.57343 0.63277 0.64768 0.65196 0.65604 0.65965 0.69467 0.70812 0.72024 0.72335 0.73250 0.73694 0.74615 0.75724 0.76434 0.77431 0.77750 0.79498 0.79764 0.81023 0.82303 0.82475 0.83066 0.84014 0.84452 0.86800 0.88882 0.89712 0.90069 0.92483 0.93263 0.94376 0.94581 0.99409 1.01377 1.03891 1.06885 1.10850 1.12560 1.12975 1.18140 1.22227 1.23499 1.27263 1.27991 1.31453 1.31905 1.38613 1.41398 1.44135 1.51743 1.52944 1.54345 1.55175 1.57951 1.58636 1.59942 1.60052 1.62278 1.62829 1.64020 1.65310 1.66815 1.70889 1.72515 1.83138 1.84662 1.85006 1.87700 1.88422 1.89230 1.90535 1.93764 1.94033 2.00231 2.06158 2.06669 2.07995 2.09929 2.10275 2.10879 2.14775 2.18607 2.19912 2.25312 2.25594 2.28587 2.31475 2.36765 2.39575 2.41302 2.41602 2.44116 2.48847 2.53167 2.55983 2.63845 2.64649 2.69176 2.73092 2.74330 2.74702 2.76913 2.79833 2.85602 2.88715 2.95001 2.98539 3.00754 3.01644 3.04456 3.18605 3.24620 3.38697 3.41526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H C N C C N H Cl Cl C H H H C H H H -0.248453 -0.093547 -0.077240 0.281628 -0.282684 0.103393 0.099583 -0.281792 -0.083265 -0.033715 -0.032135 0.102224 0.055890 0.083449 0.093603 0.089726 0.067366 0.067893 0.088077 -0.00000 -1.82907618e+00 3.05177771e-01 -6.78320513e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6490 0.7757 -0.0017 4.7133 -95.8957 -62.6864 -75.5993 6.5759 -0.0410 0.0019 -17.8352 15.3741 2.4612 6.5759 -0.0410 0.0019 -133.4002 2.3687 0.4083 -8.7224 24.3465 -0.3838 -17.2046 2.3996 -0.1377 0.1043 -1784.3424 -1106.1127 -105.0765 91.8062 -2.1872 21.9243 -0.7011 0.8851 0.9973 -431.6475 -282.5345 -214.1802 -0.2750 0.3739 11.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1250.0483928 9.666E-9 8.411E-6 -14.1612052,12.3542876,1.8069176,-0.4836994,-0.6060091,-0.0059845 C01 [X(C5H9B1Cl2N2)] -1.8515436 -0.076804 -0.067387 0.000013419 0.000012984 -0.000003218 -0.000005346 -0.000005546 0.000004443 -0.000011653 0.000001623 -0.000001020 -0.000014111 -0.000018720 0.000008771 0.000012947 0.000015655 -0.000021318 -0.000007527 -0.000000403 0.000014586 -0.000001549 0.000009599 -0.000010372 -0.000009579 0.000008035 0.000002406 -0.000001550 -0.000006972 -0.000003346 0.000004750 0.000002854 -0.000001319 -0.000003017 -0.000002588 -0.000001103 0.000010408 -0.000006048 0.000008399 0.000010888 -0.000004822 -0.000001863 0.000015798 -0.000002070 -0.000004690 0.000012613 -0.000006026 0.000006500 0.000001553 -0.000001917 -0.000002145 -0.000010583 0.000002388 0.000000024 -0.000012885 0.000003249 0.000002592 -0.000004575 -0.000001275 0.000002672 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1799,.0767,.083;3.6856,-1.0366,.1378;3.5315,.6835,-.9321;1.584,-.0099,.0231;.7696,1.072,-.0084;-.5545,.676,-.0523;-.5562,-.6827,-.052;.7661,-1.0883,-.0052;3.4549,.7535,1.0753;-1.8661,-1.7697,-.0999;-1.8737,1.7521,-.0982;1.2627,2.4368,.0226;.4375,3.1209,-.2022;1.6806,2.6605,1.0131;2.0609,2.5422,-.7221;1.1947,-2.4754,.0063;.7748,-2.9916,.88;.8617,-2.9801,-.9106;2.2879,-2.4802,.059; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 51 C1[X(C5H9BCl2N2)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1799,.0767,.083;3.6856,-1.0366,.1378;3.5315,.6835,-.9321;1.584,-.0099,.0231;.7696,1.072,-.0084;-.5545,.676,-.0523;-.5562,-.6827,-.052;.7661,-1.0883,-.0052;3.4549,.7535,1.0753;-1.8661,-1.7697,-.0999;-1.8737,1.7521,-.0982;1.2627,2.4368,.0226;.4375,3.1209,-.2022;1.6806,2.6605,1.0131;2.0609,2.5422,-.7221;1.1947,-2.4754,.0063;.7748,-2.9916,.88;.8617,-2.9801,-.9106;2.2879,-2.4802,.059; 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 11 1 1 12 14 12 12 14 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 3 3 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e1_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 4 4 5 5 6 6 7 7 8 12 12 12 16 16 16 2 3 4 9 5 8 6 12 7 11 8 10 16 13 14 15 17 18 19 1.224 1.2338 1.5993 1.2323 1.3546 1.3538 1.3828 1.4515 1.3587 1.703 1.3839 1.7029 1.4519 1.0952 1.098 1.0967 1.0982 1.0983 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 5 5 13 13 14 8 8 8 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 9 4 9 9 5 8 8 6 12 12 7 11 11 8 10 10 7 16 16 13 14 15 14 15 15 17 18 19 18 19 19 111.4993 111.392 111.7936 106.2736 109.1904 106.4152 123.8862 130.2997 105.814 110.3486 123.1123 126.5325 106.7099 124.1693 129.1207 106.9747 129.7369 123.2884 110.1525 125.6268 124.2204 109.0837 109.8854 108.854 110.1597 110.4242 108.4152 110.0244 110.0563 107.4222 109.4003 109.976 109.9401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 9 9 1 1 8 8 1 1 5 5 4 4 12 12 4 4 4 6 6 6 5 5 11 11 6 6 10 10 4 4 4 7 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 16 16 5 8 5 8 5 8 6 12 6 12 7 16 7 16 7 11 7 11 13 14 15 13 14 15 8 10 8 10 4 16 4 16 17 18 19 17 18 19 178.244 -1.67 -60.1289 119.9571 56.1652 -123.7488 -179.7567 -0.64 0.1751 179.2919 179.8295 -0.3827 -0.0963 179.6916 -0.1885 179.8875 -179.2678 0.8082 169.4077 -69.7324 48.8546 -11.6229 109.237 -132.176 0.1223 -179.7982 -179.9587 0.1208 -0.0176 -179.8091 179.9092 0.1177 120.6516 -118.7233 0.9516 -59.5892 61.0359 -179.2892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00047 0.00097 0.00153 0.00779 0.00838 0.01139 0.01542 0.02029 0.03777 0.04022 0.04286 0.04429 0.05872 0.05909 0.05942 0.06116 0.10763 0.11001 0.12353 0.13320 0.13494 0.14852 0.16840 0.17655 0.18085 0.18252 0.18599 0.19418 0.20301 0.20812 0.20968 0.21198 0.21605 0.22993 0.26996 0.27250 0.29144 0.33022 0.34648 0.34884 0.34928 0.35287 0.35794 0.36351 0.36871 0.38672 0.43295 0.45834 0.46679 0.47561 0.58631 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00039233 0.00000012 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.31296 2.33154 3.02231 2.32874 2.55974 2.55824 2.61306 2.74295 2.56758 3.21829 2.61512 3.21802 2.74360 2.06971 2.07501 2.07250 2.07532 2.07549 2.06822 1.94603 1.94416 1.95117 1.85482 1.90573 1.85730 2.16222 2.27416 1.84680 1.92595 2.14872 2.20841 1.86244 2.16716 2.25358 1.86706 2.26434 2.15179 1.92252 2.19260 2.16805 1.90387 1.91786 1.89986 1.92265 1.92727 1.89220 1.92029 1.92085 1.87487 1.90940 1.91944 1.91882 3.11094 -0.02915 -1.04945 2.09365 0.98027 -2.15982 -3.13735 -0.01117 0.00306 3.12923 3.13862 -0.00668 -0.00168 3.13621 -0.00329 3.13963 -3.12881 0.01411 2.95672 -1.21706 0.85267 -0.20286 1.90654 -2.30691 0.00213 -3.13807 -3.14087 0.00211 -0.00031 -3.13826 3.14001 0.00205 2.10577 -2.07211 0.01661 -1.04003 1.06528 -3.12919 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00005 0.00004 0.00001 -0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00015 0.00000 0.00002 -0.00023 0.00002 0.00003 -0.00017 0.00015 0.00002 -0.00002 -0.00012 0.00013 -0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00008 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00008 0.00008 0.00007 -0.00011 -0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00007 0.00027 0.00000 0.00031 0.00003 0.00023 -0.00004 -0.00016 -0.00043 0.00006 -0.00021 0.00026 0.00035 0.00002 0.00011 -0.00012 0.00005 0.00017 0.00034 -0.00061 -0.00048 -0.00064 -0.00093 -0.00080 -0.00096 0.00013 0.00012 -0.00005 -0.00006 -0.00010 -0.00019 -0.00009 -0.00018 -0.00026 -0.00035 -0.00028 -0.00016 -0.00025 -0.00018 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00015 0.00000 0.00002 -0.00023 0.00002 0.00003 -0.00017 0.00015 0.00002 -0.00002 -0.00012 0.00013 -0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00008 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00008 0.00008 0.00007 -0.00011 -0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00007 0.00027 0.00000 0.00031 0.00003 0.00023 -0.00004 -0.00016 -0.00043 0.00006 -0.00021 0.00026 0.00035 0.00002 0.00011 -0.00012 0.00005 0.00017 0.00034 -0.00061 -0.00048 -0.00064 -0.00093 -0.00080 -0.00096 0.00013 0.00012 -0.00005 -0.00006 -0.00010 -0.00019 -0.00009 -0.00018 -0.00026 -0.00035 -0.00028 -0.00016 -0.00025 -0.00018 2.31296 2.33155 3.02232 2.32871 2.55973 2.55819 2.61309 2.74293 2.56758 3.21828 2.61510 3.21800 2.74360 2.06970 2.07502 2.07249 2.07532 2.07549 2.06822 1.94618 1.94416 1.95118 1.85459 1.90575 1.85733 2.16205 2.27431 1.84683 1.92593 2.14860 2.20854 1.86242 2.16722 2.25354 1.86707 2.26440 2.15171 1.92252 2.19261 2.16805 1.90387 1.91791 1.89978 1.92273 1.92733 1.89209 1.92025 1.92081 1.87489 1.90936 1.91946 1.91889 3.11122 -0.02915 -1.04914 2.09368 0.98050 -2.15986 -3.13750 -0.01160 0.00312 3.12902 3.13888 -0.00633 -0.00166 3.13632 -0.00341 3.13968 -3.12865 0.01444 2.95612 -1.21754 0.85204 -0.20379 1.90575 -2.30786 0.00227 -3.13795 -3.14092 0.00205 -0.00041 -3.13845 3.13992 0.00188 2.10550 -2.07246 0.01633 -1.04019 1.06503 -3.12936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001547 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.976771e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 4 4 5 5 6 6 7 7 8 12 12 12 16 16 16 2 3 4 9 5 8 6 12 7 11 8 10 16 13 14 15 17 18 19 1.224 1.2338 1.5993 1.2323 1.3546 1.3538 1.3828 1.4515 1.3587 1.703 1.3839 1.7029 1.4519 1.0952 1.098 1.0967 1.0982 1.0983 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 5 5 5 13 13 14 8 8 8 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 9 4 9 9 5 8 8 6 12 12 7 11 11 8 10 10 7 16 16 13 14 15 14 15 15 17 18 19 18 19 19 111.4993 111.392 111.7936 106.2736 109.1904 106.4152 123.8862 130.2997 105.814 110.3486 123.1123 126.5325 106.7099 124.1693 129.1207 106.9747 129.7369 123.2884 110.1525 125.6268 124.2204 109.0837 109.8854 108.854 110.1597 110.4242 108.4152 110.0244 110.0563 107.4222 109.4003 109.976 109.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 9 9 1 1 8 8 1 1 5 5 4 4 12 12 4 4 4 6 6 6 5 5 11 11 6 6 10 10 4 4 4 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 16 5 8 5 8 5 8 6 12 6 12 7 16 7 16 7 11 7 11 13 14 15 13 14 15 8 10 8 10 4 16 4 16 17 18 19 17 18 178.244 -1.67 -60.1289 119.9571 56.1652 -123.7488 -179.7567 -0.64 0.1751 179.2919 179.8295 -0.3827 -0.0963 179.6916 -0.1885 179.8875 -179.2678 0.8082 169.4077 -69.7324 48.8546 -11.6229 109.237 -132.176 0.1223 -179.7982 -179.9587 0.1208 -0.0176 -179.8091 179.9092 0.1177 120.6516 -118.7233 0.9516 -59.5892 61.0359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 203 A 193 A 193 337 203 46 46 709.8006009804 19 19 19 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 -0.0124818080 0.000000 1.223965 0.000000 1.233800 2.031562 0.000000 1.599337 2.341789 2.277290 0.000000 2.609297 3.601480 2.938065 1.354558 0.000000 3.784606 4.576899 4.179688 2.247113 1.382773 0.000000 3.814820 4.260767 4.398889 2.244681 2.199670 1.358707 0.000000 2.681656 2.923503 3.412646 1.353760 2.160311 2.204323 1.383861 0.000000 1.232317 2.033878 2.010080 2.278248 2.913202 4.165713 4.407102 3.433619 0.000000 5.376294 5.604986 5.987098 3.874956 3.876955 2.775633 1.702901 2.720619 6.005118 0.000000 5.327151 6.224040 5.572557 3.882690 2.730873 1.703045 2.768833 3.878815 5.546932 3.521876 0.000000 3.041286 4.236528 3.022042 2.467762 1.451508 2.531503 3.611839 3.560049 2.957586 5.244018 3.212558 0.000000 4.107253 5.286854 4.005808 3.341792 2.084700 2.642768 3.934145 4.226635 4.042453 5.406992 2.688114 1.095245 0.000000 3.128784 4.295903 3.334345 2.849719 2.096863 3.173222 4.161136 3.990887 2.605500 5.783210 3.833196 1.098050 1.798394 0.000000 2.824760 4.023316 2.379389 2.701189 2.082914 3.282090 4.206957 3.920652 2.893674 5.865314 4.061368 1.096718 1.800192 1.780267 0.000000 3.234150 2.879615 4.039808 2.496060 3.572807 3.604805 2.506543 1.451852 4.083802 3.142912 5.224758 4.912716 5.651169 5.256206 5.143700 0.000000 3.979153 3.584111 4.938565 3.206100 4.159518 4.010864 2.823252 2.099018 4.609463 3.070373 5.520298 5.517279 6.216686 5.725782 5.902855 1.098211 0.000000 3.962956 3.584852 4.533310 3.196168 4.152367 4.013684 2.832949 2.099487 4.960736 3.092432 5.525993 5.511350 6.156673 6.015672 5.654236 1.098304 1.792662 0.000000 2.708039 2.010922 3.540859 2.568789 3.863609 4.248885 3.366276 2.063305 3.584932 4.217306 5.937653 5.022833 5.904594 5.263638 5.087831 1.094455 1.795865 1.795547 0.000000 C5H9BCl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1362,-.5785,.0005;3.4042,-1.7721,.0389;3.5686,-.0507,-1.0275;1.5554,-.3354,-.0019;.9799,.8908,-.0057;-.3981,.7752,-.0014;-.6786,-.5542,.001;.5331,-1.2228,.0009;3.5793,.0217,.9813;-2.1846,-1.349,.0019;-1.469,2.0994,-.0016;1.7434,2.1252,.0054;1.0688,2.9654,-.1907;2.2333,2.2526,.9799;2.5193,2.0689,-.7676;.6679,-2.6684,-.0008;.1822,-3.0925,.8881;.2061,-3.0887,-.9044;1.738,-2.8977,.0125; 1.0996706 1.0049064 0.5308740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1250.04839284178 -1250.04839284 1 1.244480718394e+03 -4.368631052131e+03 1.164313821723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572776452 LenY= 1572734802 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. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5628 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=366495496. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.13D-14 1.67D-09 XBig12= 5.30D+01 3.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.13D-14 1.67D-09 XBig12= 4.54D+00 3.82D-01. 57 vectors produced by pass 2 Test12= 1.13D-14 1.67D-09 XBig12= 9.13D-02 4.01D-02. 57 vectors produced by pass 3 Test12= 1.13D-14 1.67D-09 XBig12= 1.25D-03 4.49D-03. 57 vectors produced by pass 4 Test12= 1.13D-14 1.67D-09 XBig12= 1.25D-05 4.95D-04. 57 vectors produced by pass 5 Test12= 1.13D-14 1.67D-09 XBig12= 5.87D-08 3.41D-05. 46 vectors produced by pass 6 Test12= 1.13D-14 1.67D-09 XBig12= 2.90D-10 2.41D-06. 15 vectors produced by pass 7 Test12= 1.13D-14 1.67D-09 XBig12= 1.31D-12 1.62D-07. 3 vectors produced by pass 8 Test12= 1.13D-14 1.67D-09 XBig12= 5.01D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.144 1.942 115.802 0.002 0.125 62.986 127.829 2.856 125.343 -0.122 0.059 77.256 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT728.300S Wed Jul 2 00:38:15 2025 -101.72672 -101.72564 -14.54328 -14.54109 -10.41643 -10.41411 -10.38069 -10.35670 -10.35549 -9.63423 -9.63314 -7.38854 -7.38746 -7.37803 -7.37785 -7.37689 -7.37680 -6.76513 -1.18194 -1.06846 -1.01927 -0.98534 -0.90066 -0.84362 -0.80653 -0.72291 -0.72091 -0.64560 -0.61794 -0.58483 -0.58019 -0.56708 -0.56439 -0.56060 -0.51527 -0.51383 -0.50264 -0.46792 -0.46392 -0.44530 -0.44145 -0.39597 -0.39034 -0.36637 -0.34777 -0.31150 0.06640 0.06764 0.08320 0.12666 0.14584 0.15668 0.18406 0.19532 0.20065 0.20524 0.20686 0.23029 0.24886 0.25480 0.27737 0.28524 0.29606 0.32427 0.35705 0.38112 0.38719 0.40650 0.41347 0.43291 0.47162 0.47645 0.48197 0.51189 0.52305 0.53203 0.53877 0.55306 0.57343 0.63277 0.64768 0.65196 0.65604 0.65965 0.69467 0.70812 0.72024 0.72335 0.73250 0.73694 0.74615 0.75724 0.76434 0.77431 0.77750 0.79498 0.79764 0.81023 0.82303 0.82475 0.83066 0.84014 0.84452 0.86800 0.88882 0.89712 0.90069 0.92483 0.93263 0.94376 0.94581 0.99409 1.01377 1.03891 1.06885 1.10850 1.12560 1.12975 1.18140 1.22227 1.23499 1.27263 1.27991 1.31453 1.31905 1.38613 1.41398 1.44135 1.51743 1.52944 1.54345 1.55175 1.57951 1.58636 1.59942 1.60052 1.62278 1.62829 1.64020 1.65310 1.66815 1.70889 1.72515 1.83138 1.84662 1.85006 1.87700 1.88422 1.89230 1.90535 1.93764 1.94033 2.00231 2.06158 2.06669 2.07995 2.09929 2.10275 2.10879 2.14775 2.18607 2.19912 2.25312 2.25594 2.28587 2.31475 2.36765 2.39575 2.41302 2.41602 2.44116 2.48847 2.53167 2.55983 2.63845 2.64649 2.69176 2.73092 2.74330 2.74702 2.76913 2.79833 2.85602 2.88715 2.95001 2.98539 3.00754 3.01644 3.04456 3.18605 3.24620 3.38697 3.41526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H C N C C N H Cl Cl C H H H C H H H -0.248453 -0.093547 -0.077240 0.281627 -0.282684 0.103393 0.099583 -0.281792 -0.083265 -0.033715 -0.032135 0.102224 0.055890 0.083449 0.093603 0.089726 0.067366 0.067893 0.088077 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 7 8 10 11 12 16 B C N C C N Cl Cl C C -0.502504 0.281627 -0.282684 0.103393 0.099583 -0.281792 -0.033715 -0.032135 0.335166 0.313061 -0.00000 -1.82907748e+00 3.05177703e-01 -6.78375235e-04 1.23144400e+02 1.94211150e+00 1.15801981e+02 2.22759998e-03 1.24976647e-01 6.29863084e+01 0.0017 0.0018 0.0029 3.2807 8.9405 9.3964 81.1470 99.8653 109.1678 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.0965 99.8627 109.1650 124.2224 147.4594 176.1721 182.9131 241.6452 286.2982 321.2372 326.2021 326.7409 439.8868 480.0538 587.5287 595.4528 635.5986 656.3323 748.3601 839.4791 883.2089 919.0850 1106.5577 1117.6557 1131.0636 1145.6503 1154.2397 1157.6696 1167.2485 1190.2240 1218.1469 1394.5585 1428.5964 1444.3630 1458.4008 1461.5334 1470.1100 1480.7389 1496.3236 1522.4728 1542.1040 1675.8375 2398.4143 2441.1194 2498.3916 3077.0159 3085.5040 3178.5479 3189.5180 3216.9796 3221.1987 1.0497 1.4456 2.3320 2.5725 1.1767 21.0639 2.4648 4.6000 4.9319 2.7988 2.6766 4.9174 10.5245 6.2431 4.0969 3.3117 2.5274 10.2729 3.9648 1.9665 2.2337 3.0536 1.4867 1.3519 1.6234 1.1083 1.2640 1.2989 1.4034 4.7406 2.8463 3.8266 1.5911 2.1351 1.5133 1.0959 1.4762 1.0367 1.2976 2.9105 3.4628 11.4019 1.0423 1.1053 1.1067 1.0346 1.0338 1.1082 1.1070 1.1079 1.1063 0.0041 0.0085 0.0164 0.0234 0.0151 0.3852 0.0486 0.1583 0.2382 0.1702 0.1678 0.3093 1.1999 0.8477 0.8332 0.6918 0.6016 2.6073 1.3083 0.8165 1.0266 1.5198 1.0726 0.9950 1.2236 0.8570 0.9922 1.0257 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0.000008768 0.000012888 0.000015803 -0.000021322 -0.000007537 -0.000000586 0.000014586 -0.000001500 0.000009703 -0.000010372 -0.000009780 0.000007918 0.000002398 -0.000001548 -0.000006956 -0.000003330 0.000004819 0.000002905 -0.000001315 -0.000003000 -0.000002602 -0.000001102 0.000010412 -0.000006064 0.000008398 0.000010896 -0.000004830 -0.000001860 0.000015799 -0.000002068 -0.000004677 0.000012625 -0.000006024 0.000006488 0.000001550 -0.000001876 -0.000002148 -0.000010584 0.000002383 0.000000026 -0.000012884 0.000003245 0.000002592 -0.000004535 -0.000001281 0.000002674 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1799,.0767,.083;3.6856,-1.0366,.1378;3.5315,.6835,-.9321;1.584,-.0099,.0231;.7696,1.072,-.0084;-.5545,.676,-.0523;-.5562,-.6827,-.052;.7661,-1.0883,-.0052;3.4549,.7535,1.0753;-1.8661,-1.7697,-.0999;-1.8737,1.7521,-.0982;1.2627,2.4368,.0226;.4375,3.1209,-.2022;1.6806,2.6605,1.0131;2.0609,2.5422,-.7221;1.1947,-2.4754,.0063;.7748,-2.9916,.88;.8617,-2.9801,-.9106;2.2879,-2.4802,.059; Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 C1[X(C5H9BCl2N2)] RwB97XD def2TZVPP SP #pwB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1799,.0767,.083;3.6856,-1.0366,.1378;3.5315,.6835,-.9321;1.584,-.0099,.0231;.7696,1.072,-.0084;-.5545,.676,-.0523;-.5562,-.6827,-.052;.7661,-1.0883,-.0052;3.4549,.7535,1.0753;-1.8661,-1.7697,-.0999;-1.8737,1.7521,-.0982;1.2627,2.4368,.0226;.4375,3.1209,-.2022;1.6806,2.6605,1.0131;2.0609,2.5422,-.7221;1.1947,-2.4754,.0063;.7748,-2.9916,.88;.8617,-2.9801,-.9106;2.2879,-2.4802,.059; chk=e1_H.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 11 1 1 12 14 12 12 14 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 3 3 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e1_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 458 A 458 699 519 46 46 709.8006009804 19 19 19 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 -0.0124818080 0.000000 1.223965 0.000000 1.233800 2.031562 0.000000 1.599337 2.341789 2.277290 0.000000 2.609297 3.601480 2.938065 1.354558 0.000000 3.784606 4.576899 4.179688 2.247113 1.382773 0.000000 3.814820 4.260767 4.398889 2.244681 2.199670 1.358707 0.000000 2.681656 2.923503 3.412646 1.353760 2.160311 2.204323 1.383861 0.000000 1.232317 2.033878 2.010080 2.278248 2.913202 4.165713 4.407102 3.433619 0.000000 5.376294 5.604986 5.987098 3.874956 3.876955 2.775633 1.702901 2.720619 6.005118 0.000000 5.327151 6.224040 5.572557 3.882690 2.730873 1.703045 2.768833 3.878815 5.546932 3.521876 0.000000 3.041286 4.236528 3.022042 2.467762 1.451508 2.531503 3.611839 3.560049 2.957586 5.244018 3.212558 0.000000 4.107253 5.286854 4.005808 3.341792 2.084700 2.642768 3.934145 4.226635 4.042453 5.406992 2.688114 1.095245 0.000000 3.128784 4.295903 3.334345 2.849719 2.096863 3.173222 4.161136 3.990887 2.605500 5.783210 3.833196 1.098050 1.798394 0.000000 2.824760 4.023316 2.379389 2.701189 2.082914 3.282090 4.206957 3.920652 2.893674 5.865314 4.061368 1.096718 1.800192 1.780267 0.000000 3.234150 2.879615 4.039808 2.496060 3.572807 3.604805 2.506543 1.451852 4.083802 3.142912 5.224758 4.912716 5.651169 5.256206 5.143700 0.000000 3.979153 3.584111 4.938565 3.206100 4.159518 4.010864 2.823252 2.099018 4.609463 3.070373 5.520298 5.517279 6.216686 5.725782 5.902855 1.098211 0.000000 3.962956 3.584852 4.533310 3.196168 4.152367 4.013684 2.832949 2.099487 4.960736 3.092432 5.525993 5.511350 6.156673 6.015672 5.654236 1.098304 1.792662 0.000000 2.708039 2.010922 3.540859 2.568789 3.863609 4.248885 3.366276 2.063305 3.584932 4.217306 5.937653 5.022833 5.904594 5.263638 5.087831 1.094455 1.795865 1.795547 0.000000 C5H9BCl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.78389999999996 AuxInfo=1/0/N:12,16,6,7,4,1,11,10,5,8/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.4/rA:19nB4HHC3NC3C3NHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;s7;s6;s5;s12;s12;s12;s8;s16;s16;s16;/rC:3.1362,-.5785,.0005;3.4042,-1.7721,.0389;3.5686,-.0507,-1.0275;1.5554,-.3354,-.0019;.9799,.8908,-.0057;-.3981,.7752,-.0014;-.6786,-.5542,.001;.5331,-1.2228,.0009;3.5793,.0217,.9813;-2.1846,-1.349,.0019;-1.469,2.0994,-.0016;1.7434,2.1252,.0054;1.0688,2.9654,-.1907;2.2333,2.2526,.9799;2.5193,2.0689,-.7676;.6679,-2.6684,-.0008;.1822,-3.0925,.8881;.2061,-3.0887,-.9044;1.738,-2.8977,.0125; 1.0996706 1.0049064 0.5308740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1250.47435876891 -1250.53455125847 -0.060192489560 -1250.72005371543 -0.185502456952 -1250.72072414277 -0.000670427346 -1250.72079409228 -0.000069949508 -1250.72080002900 -0.000005936720 -1250.72080035868 -0.000000329679 -1250.72080041852 -0.000000059841 -1250.72080042311 -0.000000004595 -1250.72080042375 -0.000000000640 -1250.72080042387 -0.000000000116 -1250.72080042 11 1.247529985349e+03 -4.373121438246e+03 1.165082533301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572314116 LenY= 1572044236 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. PT1149.400S Wed Jul 2 00:39:55 2025 -101.74383 -101.74302 -14.53306 -14.53081 -10.40838 -10.40592 -10.37039 -10.34234 -10.34096 -9.62868 -9.62785 -7.37567 -7.37484 -7.36619 -7.36614 -7.36534 -7.36534 -6.75337 -1.18674 -1.07465 -1.01985 -0.98644 -0.90404 -0.84781 -0.81227 -0.72383 -0.72184 -0.64680 -0.61715 -0.58554 -0.58340 -0.56590 -0.56257 -0.56114 -0.51609 -0.51438 -0.50260 -0.46974 -0.46601 -0.44802 -0.44335 -0.40003 -0.38976 -0.37015 -0.35319 -0.31347 0.05926 0.06241 0.06653 0.09710 0.10154 0.12736 0.14616 0.15915 0.17304 0.17534 0.17941 0.18253 0.18536 0.19074 0.19366 0.20160 0.22452 0.22845 0.23965 0.24348 0.25863 0.26901 0.28999 0.29483 0.29924 0.30797 0.33101 0.33759 0.34086 0.34665 0.36251 0.36875 0.38102 0.38366 0.38568 0.39127 0.39803 0.40191 0.40862 0.42199 0.42788 0.43330 0.45184 0.45935 0.46812 0.47783 0.47895 0.48660 0.50031 0.50547 0.51047 0.51261 0.52223 0.52668 0.53819 0.55169 0.56406 0.56618 0.58574 0.59021 0.59777 0.60842 0.62252 0.63927 0.64636 0.65733 0.67044 0.68018 0.69168 0.70232 0.70976 0.71846 0.73517 0.74518 0.75895 0.76505 0.76667 0.79395 0.80152 0.81555 0.82825 0.83872 0.85314 0.85581 0.87133 0.87957 0.89859 0.90699 0.91977 0.92641 0.94711 0.97976 0.99888 1.00382 1.01416 1.02049 1.04334 1.06726 1.07145 1.07725 1.08667 1.10007 1.10493 1.10827 1.11299 1.12482 1.13390 1.14650 1.16840 1.17591 1.18588 1.21715 1.23528 1.25118 1.26031 1.27886 1.28682 1.30230 1.32294 1.34913 1.36887 1.37378 1.39999 1.41131 1.42928 1.45593 1.46472 1.46949 1.48164 1.50238 1.51405 1.53334 1.53682 1.55652 1.56305 1.57820 1.59001 1.60519 1.62131 1.63013 1.64065 1.64914 1.65790 1.67508 1.69205 1.71551 1.73913 1.74450 1.75775 1.78282 1.79624 1.80188 1.81427 1.81708 1.83149 1.83423 1.85845 1.86699 1.87130 1.87685 1.88498 1.89909 1.90871 1.93747 1.94577 1.97105 2.00227 2.01243 2.01931 2.02533 2.05939 2.06841 2.10945 2.12561 2.13426 2.13519 2.14171 2.15116 2.15262 2.17269 2.17912 2.18764 2.20069 2.20522 2.21492 2.26519 2.28226 2.28573 2.29217 2.29619 2.31168 2.31973 2.34983 2.36300 2.36938 2.38064 2.39656 2.42610 2.43594 2.44821 2.46648 2.47355 2.48634 2.50107 2.53020 2.57141 2.59932 2.62562 2.63667 2.65705 2.66509 2.67354 2.69541 2.70089 2.70722 2.74313 2.77646 2.82232 2.85067 2.86231 2.88347 2.89195 2.91426 2.92730 2.94353 2.96871 2.98946 2.99198 3.01655 3.01730 3.02385 3.03530 3.05027 3.06121 3.07866 3.10770 3.11916 3.14481 3.15482 3.16337 3.17460 3.19830 3.22093 3.23039 3.24002 3.25338 3.27567 3.28472 3.31372 3.33270 3.33779 3.34283 3.35587 3.36307 3.37157 3.39179 3.39764 3.42003 3.42504 3.43568 3.44028 3.47713 3.48917 3.50335 3.52196 3.52946 3.55110 3.56188 3.58281 3.58519 3.59355 3.60568 3.62768 3.63270 3.65464 3.65825 3.68002 3.73090 3.75837 3.76882 3.79236 3.80753 3.82844 3.84264 3.86392 3.89891 3.90812 3.92020 3.93018 3.94162 3.95364 3.98285 3.98571 4.03473 4.04000 4.05267 4.07080 4.09403 4.09857 4.11915 4.13006 4.13634 4.14402 4.16252 4.16594 4.17993 4.18951 4.21656 4.22490 4.23846 4.24845 4.25851 4.28205 4.28964 4.32641 4.32939 4.34107 4.39461 4.40394 4.42875 4.43099 4.46885 4.49707 4.51860 4.53029 4.55315 4.57941 4.61717 4.65476 4.69462 4.69634 4.71709 4.74735 4.77191 4.78255 4.79294 4.82186 4.85006 4.86287 4.86431 4.92175 4.92657 4.95833 4.98279 4.99324 5.01412 5.01964 5.06213 5.09570 5.10847 5.14317 5.18355 5.19179 5.20061 5.21892 5.23822 5.26285 5.27672 5.28148 5.31058 5.33110 5.37070 5.38912 5.40277 5.41753 5.42910 5.44393 5.46543 5.49414 5.50082 5.54221 5.59789 5.61408 5.65589 5.65944 5.67976 5.68848 5.77147 5.78679 5.90399 5.95227 5.97522 6.08149 6.14336 6.24790 6.32227 8.10060 8.10769 8.14994 8.15287 8.16011 8.20560 8.26969 8.31688 8.34254 8.46655 10.78777 10.82035 10.85754 10.93204 11.40629 11.49498 16.15029 22.51984 22.91485 23.39591 23.72247 23.77443 25.90001 26.45053 33.12189 33.25156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H C N C C N H Cl Cl C H H H C H H H -0.354132 -0.043250 -0.021734 0.099107 -0.047989 0.037997 0.038249 -0.045506 -0.024032 -0.012625 -0.012817 -0.148469 0.101492 0.120422 0.123189 -0.177964 0.116192 0.117087 0.134783 -0.00000 -4.4671 0.7145 0.0001 4.5239 -96.0621 -63.0793 -75.9767 6.3971 -0.0243 -0.0127 -17.6894 15.2934 2.3960 6.3971 -0.0243 -0.0127 -132.7887 3.0412 0.4645 -9.3791 23.6913 -0.3347 -17.5026 2.1047 -0.2129 0.1183 -1802.8556 -1121.6441 -110.7686 91.1438 -2.0839 20.6157 -1.0365 1.0588 1.0709 -437.4475 -289.8115 -217.9881 -0.3036 0.3840 12.1541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2025-07-02T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1250.7208004 RMSD=9.783e-09 Dipole=-1.7766153,-0.0856693,-0.0640022 Quadrupole=-14.0077671,12.2480152,1.7597519,-0.5712671,-0.5844633,-0.01735 PG=C01 [X(C5H9B1Cl2N2)] 0 3.179866148 0.0766539337 0.0829743531 0 3.6856266095 -1.0365780429 0.1378400145 0 3.5315065842 0.6835358422 -0.9320656484 0 1.5839985796 -0.0099480563 0.023100991 0 0.7695973555 1.0719881766 -0.0083846381 0 -0.5545335211 0.6759933812 -0.0522864281 0 -0.5561732351 -0.682712595 -0.0520290998 0 0.7660826952 -1.088317162 -0.0051794304 0 3.4549076801 0.7535425613 1.0753344338 0 -1.8661128879 -1.7697430779 -0.0999159839 0 -1.8736974789 1.7521245977 -0.0982293356 0 1.2627231843 2.4368108834 0.02259879 0 0.4374827462 3.1209160975 -0.202209915 0 1.6806227857 2.6605465084 1.0130608708 0 2.060922539 2.5422406208 -0.7220837132 0 1.1947129882 -2.4754072842 0.0062966007 0 0.7747578292 -2.9915574137 0.8799632004 0 0.8616950097 -2.9801427512 -0.9105528592 0 2.2878893886 -2.4801562196 0.0589687974