Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 89 89 340 (5D, 7F) def2SVP 81 81 C1[X(C11H10BCl3IN3)] C1[X(C11H10BCl3IN3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 418.2122699999999 0 1 AuxInfo=1/0/N:4,3,5,19,18,20,17,16,2,15,1,23,29,28,27,26,11,10,12/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,15.2,16.2,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHI2Cl2ClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16s26;s17;s20;/rC:-.1973,-.5877,.6385;-.4618,-2.5744,-.2871;-1.4195,-3.6821,-.5763;-2.7819,-2.9828,-.3232;-2.4976,-1.7956,.6276;-1.3147,-4.0734,-1.5959;-1.2455,-4.5165,.1214;-3.5338,-3.6665,.0896;-2.6583,-2.0388,1.6883;-1.0816,-1.5709,.3898;.787,-2.2971,-.4914;.9362,-1.0628,.0809;-3.1737,-2.5948,-1.2745;-3.0661,-.8877,.3858;2.2112,-.4213,.0167;2.2975,.922,-.3414;3.3516,-1.1731,.2963;3.5529,1.5238,-.3956;4.5998,-.5619,.2271;4.7019,.7875,-.1127;3.6281,2.5775,-.6701;5.4978,-1.1433,.4449;-.5321,.7638,1.4233;.456,1.3569,1.7916;-1.3475,.5154,2.292;-1.614,2.0361,-.1638;.8419,1.8341,-.725;3.1903,-2.8744,.7173;6.2825,1.5576,-.1906; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_I.log chk=4tay_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 5 3 3 3 -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 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 28 20 21 20 22 29 24 25 26 27 1.3455 1.3495 1.5983 1.4926 1.36 1.2954 1.5521 1.0971 1.1016 1.5473 1.0969 1.0996 1.1 1.4533 1.0982 1.3688 1.4287 1.3929 1.3943 1.3932 1.76 1.3916 1.76 1.3937 1.0915 1.3952 1.0917 1.76 1.2099 1.2171 2.304 2.5273 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 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 A54 A55 A56 A57 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 27 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 27 27 19 28 28 20 21 21 20 22 22 19 29 29 24 25 26 25 26 26 27 26 102.6149 124.8156 132.5685 110.5869 138.3193 111.0934 101.3799 112.5485 109.7557 113.3377 112.1246 107.6591 106.5339 112.4744 109.309 111.8979 109.0448 107.533 113.3302 101.3725 113.8253 109.5295 108.6248 109.9097 109.3694 136.3138 114.2889 103.424 113.4965 127.5899 118.9064 119.992 118.6084 121.3907 118.8418 120.299 120.8585 119.135 119.6185 121.2451 120.45 119.2645 120.2837 120.1679 119.602 120.2295 120.0048 120.0148 119.9799 113.1373 108.5549 103.1231 115.4646 108.8155 106.846 69.6638 142.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 27 27 15 18 15 15 28 28 16 16 21 21 17 17 22 22 1 24 25 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 26 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 27 27 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 27 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 27 18 27 19 28 19 28 20 21 20 21 26 26 20 22 20 22 19 29 19 29 18 29 18 29 27 27 27 16 0.1352 -177.7468 -179.5382 2.5798 -0.3596 178.6489 179.2763 -1.7152 164.3206 34.7798 -78.308 -15.2466 -144.7874 102.1248 15.8067 137.2135 -102.9105 -164.4616 -43.0548 76.8212 179.9446 -1.6602 0.1358 178.531 179.933 -0.3362 -23.4004 -146.3445 94.2892 -144.254 92.8018 -26.5645 93.6017 -29.3425 -148.7088 -94.7723 22.4921 140.4314 28.5321 145.7966 -96.2641 147.3638 -95.3718 22.5675 164.4453 -13.3626 -75.5572 106.6349 43.7094 -134.0985 0.4426 -178.6599 -44.8945 136.1764 134.0668 -44.8623 179.9576 -0.3393 -1.1437 178.5593 179.5177 -0.0389 0.6042 -178.9524 0.8193 -179.6696 -178.8821 0.6291 32.0741 -148.229 0.2675 179.9727 179.8166 -0.4782 0.0279 179.7623 -179.4783 0.2561 -0.5796 179.6859 179.7171 -0.0174 -70.7358 49.6411 174.9344 14.8442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 360 A 340 A 623 360 2109.1780657293 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00224 0.00349 0.00739 0.01293 0.01297 0.01399 0.01674 0.01968 0.02036 0.02156 0.02171 0.02176 0.02182 0.02235 0.02309 0.02365 0.03408 0.03565 0.04365 0.04733 0.05134 0.05141 0.05648 0.05921 0.06301 0.07255 0.07684 0.08118 0.08189 0.08482 0.09032 0.09195 0.10202 0.10808 0.10884 0.11745 0.15927 0.16022 0.16521 0.20626 0.21707 0.23248 0.23425 0.23556 0.23777 0.24015 0.24102 0.24548 0.24928 0.25035 0.26170 0.26723 0.27101 0.28423 0.29440 0.29543 0.29708 0.32065 0.33512 0.33680 0.33726 0.33885 0.34001 0.34024 0.34617 0.34648 0.35102 0.36708 0.41497 0.42347 0.43384 0.44717 0.46343 0.46724 0.47008 0.48236 0.50608 0.51832 0.60358 0.66770 -3.86669431e-09 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 R32 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 A54 A55 A56 A57 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.53629 2.54707 3.01304 2.82022 2.57834 2.44643 2.93227 2.07308 2.08154 2.92280 2.07279 2.07798 2.07876 2.74764 2.07569 2.58785 2.67680 2.64342 2.64252 2.62971 3.26097 2.62778 3.26810 2.63128 2.05813 2.63258 2.05802 3.27600 2.29146 2.29878 4.33539 8.04098 1.78700 2.24027 2.25586 1.92795 2.41175 1.94347 1.77017 1.96324 1.91422 1.97910 1.95701 1.87956 1.85857 1.96331 1.90796 1.95328 1.90259 1.87745 1.97722 1.76956 1.98888 1.90953 1.89807 1.91592 1.90788 2.38221 1.99232 1.79454 1.99182 2.19506 2.09604 2.09974 2.10350 2.07990 2.10735 2.08799 2.08784 2.11043 2.08723 2.08551 2.07370 2.09866 2.11079 2.07141 2.10098 2.11079 2.12358 2.08050 2.07910 1.94369 1.90842 1.80811 2.01342 1.89843 1.87932 1.30343 1.64288 -0.01154 -3.10654 3.11978 0.02478 0.00925 3.12564 -3.12193 -0.00555 3.02561 0.77998 -1.21987 -0.12894 -2.37458 1.90876 0.28058 2.40061 -1.79131 -2.86654 -0.74651 1.34476 -3.13475 -0.02831 0.01080 3.11724 -3.14063 -0.00460 -0.41696 -2.56272 1.63604 -2.52589 1.61153 -0.47289 1.62396 -0.52180 -2.60622 -1.64277 0.40121 2.45803 0.50927 2.55325 -1.67311 2.58386 -1.65535 0.40148 2.85449 -0.23892 -1.33600 1.85378 0.74556 -2.34784 -0.00310 -3.12105 -1.65797 1.47252 1.45703 -1.69567 3.13407 -0.00415 0.00343 -3.13479 -3.13198 0.00373 -0.00137 3.13434 -0.00391 -3.13728 3.13431 0.00094 0.98432 -2.15394 -0.00014 3.13647 -3.13586 0.00075 0.00238 -3.13931 3.13569 -0.00600 -0.00037 3.14132 -3.13695 0.00474 -0.84691 1.22236 -2.86749 -0.44057 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -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 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0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00008 -0.00001 -0.00017 0.00000 -0.00016 0.00001 -0.00002 -0.00000 -0.00003 0.00009 0.00009 0.00010 0.00010 0.00011 0.00011 -0.00014 -0.00017 -0.00017 -0.00025 -0.00028 -0.00029 -0.00007 0.00005 0.00001 0.00013 0.00011 0.00000 0.00018 0.00019 0.00022 0.00020 0.00021 0.00024 0.00021 0.00022 0.00025 -0.00016 -0.00015 -0.00017 -0.00017 -0.00016 -0.00019 -0.00018 -0.00017 -0.00019 0.00024 0.00007 0.00028 0.00011 0.00025 0.00008 -0.00001 0.00002 0.00007 0.00010 0.00005 0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00010 0.00006 -0.00006 0.00009 -0.00000 -0.00004 0.00003 -0.00000 -0.00003 -0.00006 0.00009 0.00008 -0.00007 -0.00007 0.00003 -0.00009 0.00006 -0.00005 -0.00007 0.00005 -0.00007 0.00005 -0.00002 -0.00002 -0.00001 0.00007 2.53629 2.54704 3.01303 2.82022 2.57832 2.44644 2.93227 2.07308 2.08154 2.92282 2.07279 2.07797 2.07876 2.74763 2.07569 2.58786 2.67679 2.64342 2.64252 2.62970 3.26097 2.62778 3.26810 2.63129 2.05813 2.63257 2.05802 3.27600 2.29146 2.29879 4.33532 8.04087 1.78698 2.24025 2.25590 1.92798 2.41174 1.94345 1.77018 1.96323 1.91424 1.97907 1.95703 1.87955 1.85859 1.96329 1.90796 1.95327 1.90261 1.87744 1.97725 1.76958 1.98887 1.90952 1.89806 1.91589 1.90790 2.38219 1.99232 1.79453 1.99183 2.19504 2.09604 2.09971 2.10352 2.07990 2.10734 2.08798 2.08786 2.11042 2.08725 2.08550 2.07370 2.09867 2.11079 2.07141 2.10097 2.11079 2.12359 2.08049 2.07910 1.94369 1.90841 1.80810 2.01341 1.89844 1.87932 1.30339 1.64295 -0.01155 -3.10671 3.11978 0.02462 0.00927 3.12562 -3.12193 -0.00558 3.02570 0.78007 -1.21977 -0.12884 -2.37447 1.90888 0.28044 2.40044 -1.79148 -2.86680 -0.74679 1.34447 -3.13482 -0.02826 0.01081 3.11737 -3.14052 -0.00460 -0.41678 -2.56253 1.63626 -2.52569 1.61174 -0.47265 1.62417 -0.52158 -2.60597 -1.64293 0.40106 2.45786 0.50910 2.55308 -1.67330 2.58368 -1.65552 0.40129 2.85472 -0.23885 -1.33572 1.85389 0.74581 -2.34776 -0.00311 -3.12103 -1.65790 1.47262 1.45707 -1.69559 3.13412 -0.00413 0.00345 -3.13480 -3.13208 0.00379 -0.00143 3.13443 -0.00391 -3.13732 3.13434 0.00093 0.98429 -2.15400 -0.00006 3.13655 -3.13593 0.00068 0.00240 -3.13940 3.13575 -0.00605 -0.00044 3.14137 -3.13702 0.00479 -0.84693 1.22234 -2.86749 -0.44050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000579 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.686823e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 28 20 21 20 22 29 24 25 26 27 1.3421 1.3479 1.5944 1.4924 1.3644 1.2946 1.5517 1.097 1.1015 1.5467 1.0969 1.0996 1.1 1.454 1.0984 1.3694 1.4165 1.3988 1.3984 1.3916 1.7256 1.3906 1.7294 1.3924 1.0891 1.3931 1.0891 1.7336 1.2126 1.2165 2.2942 4.2551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 27 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 27 27 19 28 28 20 21 21 20 22 22 19 29 29 24 25 26 25 26 26 27 26 102.3874 128.3583 129.2513 110.4636 138.1833 111.3525 101.4232 112.4853 109.6768 113.3939 112.1282 107.6907 106.488 112.4895 109.3182 111.9148 109.0103 107.5699 113.2866 101.3885 113.9545 109.4079 108.7514 109.7739 109.3135 136.4908 114.1514 102.8195 114.1226 125.7678 120.094 120.3061 120.5215 119.1694 120.7421 119.6332 119.6244 120.9185 119.5895 119.4911 118.8142 120.2446 120.9395 118.6832 120.377 120.9391 121.6723 119.2038 119.1239 111.3651 109.3445 103.597 115.3602 108.7718 107.6769 74.6809 94.1298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 27 27 15 18 15 15 28 28 16 16 21 21 17 17 22 22 1 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 27 27 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 27 18 27 19 28 19 28 20 21 20 21 26 26 20 22 20 22 19 29 19 29 18 29 18 29 27 27 27 -0.661 -177.9914 178.7501 1.4197 0.5302 179.0858 -178.8735 -0.3178 173.3549 44.6897 -69.8932 -7.3879 -136.0531 109.364 16.0758 137.5448 -102.6344 -164.2409 -42.7719 77.049 -179.6079 -1.6219 0.6188 178.6049 -179.945 -0.2636 -23.8899 -146.8332 93.7384 -144.7227 92.3341 -27.0944 93.0462 -29.8971 -149.3256 -94.1236 22.9875 140.835 29.1791 146.2903 -95.8623 148.0445 -94.8444 23.0031 163.55 -13.6888 -76.5472 106.214 42.7174 -134.5214 -0.1775 -178.823 -94.9948 84.3691 83.4816 -97.1546 179.569 -0.2378 0.1966 -179.6102 -179.4494 0.2137 -0.0784 179.5847 -0.224 -179.753 179.5828 0.0537 56.3974 -123.4115 -0.0082 179.7064 -179.6716 0.043 0.1362 -179.8694 179.6618 -0.3437 -0.0211 179.9845 -179.734 0.2715 -48.5242 70.0358 -164.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0253191543 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 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,19,18,20,17,16,2,15,1,23,29,28,27,26,11,10,12/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,15.2,16.2,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHI2Cl2ClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16s26;s17;s20;/rC:-.1973,-.5877,.6385;-.4618,-2.5744,-.2871;-1.4195,-3.6821,-.5763;-2.7819,-2.9828,-.3232;-2.4976,-1.7956,.6276;-1.3147,-4.0734,-1.5959;-1.2455,-4.5165,.1214;-3.5338,-3.6665,.0896;-2.6583,-2.0388,1.6883;-1.0816,-1.5708,.3898;.787,-2.2971,-.4914;.9362,-1.0628,.0809;-3.1737,-2.5948,-1.2745;-3.0661,-.8877,.3858;2.2112,-.4213,.0167;2.2975,.922,-.3414;3.3516,-1.1731,.2963;3.5529,1.5238,-.3956;4.5998,-.5619,.2271;4.7019,.7875,-.1127;3.6281,2.5775,-.6701;5.4978,-1.1432,.4449;-.5321,.7638,1.4233;.456,1.3569,1.7916;-1.3475,.5154,2.292;-1.614,2.0361,-.1638;.8419,1.8341,-.725;3.1903,-2.8744,.7173;6.2825,1.5576,-.1906; 0.000000 2.207686 0.000000 3.541880 1.492574 0.000000 3.652642 2.356043 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5.372845 6.455355 7.846195 8.644724 7.812327 8.339780 7.960586 9.488727 7.920916 6.463966 5.410870 4.598898 9.153476 8.235829 3.413300 3.883834 2.156696 3.419827 1.089059 2.164908 4.320697 0.000000 1.594433 3.766223 4.986751 4.758993 3.395414 5.775630 5.522255 5.583960 3.624082 2.645673 3.831117 2.660532 5.087585 3.265224 3.185781 3.899544 3.743139 4.906988 4.781397 5.263425 5.674879 5.481822 0.000000 2.328365 4.506510 5.866559 5.838967 4.543601 6.594982 6.361138 6.700047 4.746857 3.602153 4.236432 2.893654 6.161321 4.464622 2.838590 3.437946 3.134841 4.167267 3.917621 4.355104 4.950099 4.574429 1.212586 0.000000 2.303683 4.208760 5.224858 4.801076 3.289269 6.150709 5.606380 5.432927 3.161190 2.952627 4.513144 3.500790 5.276471 3.164790 4.159681 5.038377 4.484080 6.017267 5.556045 6.222156 6.832338 6.099850 1.216463 2.052733 0.000000 3.086325 4.733722 5.683931 5.062278 3.915691 6.243479 6.511607 5.913851 4.500418 3.642483 4.991803 4.065089 4.910869 3.187945 4.604056 4.705455 5.544072 5.703283 6.416974 6.468186 6.116772 7.265680 2.294187 2.919604 2.904809 0.000000 3.633986 4.173057 5.365825 5.847809 5.487903 5.371967 6.202594 6.943347 6.338548 4.302668 3.426471 2.979772 5.654947 5.506224 2.705849 1.725631 4.001207 2.699694 4.520399 3.987476 2.848590 5.609436 4.267442 4.168584 5.450976 4.255104 0.000000 3.486124 4.333912 5.581929 6.306712 5.465824 6.295123 5.518344 6.999926 5.373123 4.270359 3.648115 2.985207 7.022144 6.084904 2.708228 4.004509 1.729402 4.521233 2.700414 3.988794 5.610327 2.849385 3.941471 3.594717 4.228959 6.112620 5.405157 0.000000 6.798171 7.894899 9.322443 10.102354 9.368122 9.580012 9.687427 11.091304 9.744926 7.964628 6.726250 5.927846 10.338458 9.592500 4.511382 3.991078 3.988894 2.701791 2.701274 1.733587 2.857511 2.856330 6.817399 5.795925 7.739147 7.908119 5.392428 5.392557 0.000000 C11H10BCl3IN3 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 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:1.0214,.6307,.5098;1.6035,2.3055,-.8056;2.7265,3.1731,-1.2676;3.959,2.3632,-.7853;3.4726,1.4809,.3883;2.7107,3.3376,-2.3521;2.6598,4.1578,-.7786;4.7966,3.0082,-.4928;3.6327,1.9417,1.3742;2.0463,1.4032,.1171;.3351,2.1698,-1.0267;-.0075,1.1311,-.2027;4.3092,1.7136,-1.6005;3.905,.4712,.3961;-1.3416,.6558,-.1762;-1.7813,-.2669,-1.1311;-2.2313,1.0915,.8108;-3.0874,-.7467,-1.1082;-3.5394,.6217,.8513;-3.9507,-.2953,-.1133;-3.42,-1.468,-1.8533;-4.2235,.9634,1.6268;1.0359,-.5803,1.5469;-.0858,-.9817,1.773;1.6834,-.2639,2.5269;2.1989,-2.2214,.4435;-.6905,-.8205,-2.3484;-1.696,2.2239,2.0032;-5.579,-.8889,-.0733; 0.2773965 0.1415371 0.1157436 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= 356 356 356 356 356 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 356 356 356 356 356 MxSgAt= 29 MxSgA2= 29. 1 5.29101401e-01 2.69116462e+00 -5.24779370e-01 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 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 6 6 1 1 5 1 1 53 17 17 17 -0.004804675 -0.001263634 0.001679297 0.002386175 0.000610076 -0.000947073 0.000056075 0.000021825 -0.000088112 0.000099852 0.000041216 -0.000168314 -0.000389920 0.000076588 0.000156696 0.000030671 0.000009596 0.000044956 0.000142920 0.000101581 0.000011399 0.000046891 0.000050333 0.000022408 0.000063247 0.000056128 0.000035655 0.001188072 0.002344627 0.001857150 -0.010585238 0.003357204 -0.008184003 0.001649692 -0.000364862 -0.001279120 -0.000023191 -0.000011533 0.000023239 -0.000029904 -0.000097637 0.000058704 -0.021371302 -0.009065771 0.001851886 0.016127348 0.009824547 -0.009889470 0.003038265 -0.004672945 0.000757511 0.005782500 0.006806178 0.000049059 0.009630074 -0.007609431 0.002548700 -0.001673320 0.001488747 0.000375861 0.000115050 -0.000856611 -0.000221482 -0.001011325 0.000399110 -0.000173004 -0.007049663 -0.002507438 0.006445518 -0.002685916 0.000334206 0.001769990 -0.000353962 -0.000844422 0.000229930 -0.093667101 0.010425257 0.024487898 0.098713461 -0.015977371 -0.026069095 0.015939154 0.013496697 0.004027548 -0.011363928 -0.006172260 0.000586269 0.098713461 0.016046759 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -2291.62562009220 -2291.62562079306 -0.000000700858 -2291.62562084142 -0.000000048361 -2291.62562084434 -0.000000002919 -2291.62562084563 -0.000000001289 -2291.62562084569 -0.000000000062 -2291.62562084574 -0.000000000044 -2291.62562085 7 2.098206068295e+03 -9.480499423521e+03 3.016769071934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572596094 LenY= 1572466053 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT11273S 2025-06-19T16:53:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C H H H H N N N H H C C C C C C H H B H H I Cl Cl Cl 0.301963 0.001062 0.056663 -0.124801 0.165107 0.082984 0.082538 0.062138 0.080320 -0.306369 -0.041244 -0.210042 0.078807 0.095301 0.155384 0.049614 0.059446 -0.035908 -0.043067 0.072279 0.031993 0.031550 -0.188634 -0.005164 -0.042143 -0.248909 -0.040455 -0.044467 -0.075943 -0.00000 -101.70819 -101.70249 -101.70155 -14.57249 -14.54620 -14.50785 -10.40460 -10.40325 -10.40214 -10.40056 -10.39801 -10.39052 -10.37639 -10.35512 -10.34804 -10.34719 -10.34641 -9.61588 -9.61031 -9.60953 -7.36996 -7.36446 -7.36355 -7.35987 -7.35951 -7.35425 -7.35388 -7.35355 -7.35317 -6.89713 -6.82726 -4.91560 -4.90664 -4.90600 -1.94979 -1.94720 -1.94662 -1.93898 -1.93898 -1.23511 -1.10210 -1.04485 -1.00501 -1.00213 -0.98583 -0.94592 -0.92877 -0.86578 -0.86034 -0.85443 -0.78623 -0.75217 -0.73765 -0.73158 -0.72632 -0.71648 -0.66753 -0.65024 -0.63098 -0.62135 -0.59293 -0.58310 -0.57315 -0.56695 -0.55613 -0.55400 -0.54931 -0.53828 -0.51426 -0.50369 -0.49673 -0.48908 -0.47583 -0.47376 -0.47133 -0.44391 -0.42891 -0.42538 -0.42237 -0.41790 -0.41001 -0.40713 -0.40040 -0.38648 -0.35258 -0.34937 -0.33357 -0.28913 -0.28366 0.00724 0.01453 0.02925 0.06092 0.06304 0.10999 0.12875 0.13159 0.13985 0.14936 0.15577 0.16716 0.16859 0.18826 0.19540 0.19672 0.20245 0.20935 0.21330 0.22828 0.23713 0.24679 0.27026 0.27439 0.28909 0.29554 0.30972 0.33070 0.33316 0.33650 0.34020 0.34231 0.35432 0.36432 0.37554 0.39717 0.40861 0.42487 0.43822 0.44594 0.45305 0.46721 0.48240 0.49232 0.49467 0.49800 0.50748 0.51253 0.51996 0.52770 0.53669 0.53875 0.54351 0.54955 0.55730 0.56615 0.57300 0.57477 0.58502 0.59332 0.60598 0.61210 0.61802 0.63122 0.64047 0.64271 0.65977 0.66839 0.67072 0.67688 0.68467 0.69100 0.69218 0.69597 0.70325 0.71172 0.71861 0.72566 0.72835 0.73049 0.73911 0.74487 0.75033 0.75702 0.76161 0.77472 0.78077 0.78555 0.79517 0.80538 0.81663 0.82657 0.83253 0.83381 0.83775 0.84310 0.84427 0.85340 0.85672 0.85952 0.86473 0.86736 0.88175 0.89175 0.90445 0.91052 0.92332 0.92764 0.93257 0.93685 0.95781 0.97267 0.97888 0.98506 0.99690 1.01658 1.02134 1.04678 1.05373 1.07855 1.09321 1.11465 1.11980 1.12829 1.14710 1.17713 1.18278 1.18479 1.21695 1.24392 1.26110 1.27326 1.28569 1.29786 1.31117 1.31507 1.31895 1.33520 1.34474 1.35705 1.36966 1.38656 1.43177 1.44071 1.44273 1.45735 1.48050 1.51108 1.53175 1.53863 1.55645 1.57702 1.60277 1.61192 1.61578 1.62691 1.63311 1.64964 1.66532 1.69392 1.74185 1.74860 1.76603 1.76969 1.78600 1.79967 1.80118 1.83038 1.83821 1.84009 1.84961 1.85034 1.86212 1.88678 1.88823 1.90285 1.90734 1.92424 1.93830 1.95756 1.96448 1.97563 1.98034 2.00096 2.01326 2.03786 2.07810 2.08184 2.09359 2.10680 2.11812 2.13216 2.14346 2.15912 2.16576 2.17585 2.21639 2.24909 2.26908 2.27847 2.29521 2.31785 2.33505 2.34284 2.35261 2.36728 2.38671 2.41079 2.42028 2.43087 2.43363 2.48622 2.51027 2.51096 2.55716 2.57313 2.61512 2.64394 2.66047 2.67147 2.67800 2.68658 2.69953 2.70626 2.74117 2.75706 2.82127 2.83393 2.85104 2.86385 2.87244 2.91160 2.91641 2.93679 2.93960 3.00764 3.01995 3.05886 3.08594 3.10764 3.16161 3.17878 3.23117 3.39337 3.43240 3.52022 3.58029 18.89716 18.94221 19.10982 56.70925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C H H H H N N N H H C C C C C C H H B H H I Cl Cl Cl 0.320903 0.001031 0.055630 -0.125468 0.169694 0.082276 0.081895 0.061186 0.078334 -0.299394 -0.039793 -0.221377 0.078845 0.091285 0.139335 0.051315 0.049539 0.003655 0.002498 0.045825 0.034762 0.033356 -0.194024 -0.037081 -0.028673 -0.306833 -0.023336 -0.037883 -0.067502 -0.00000 3.26253744e-01 2.65752776e+00 -9.16619099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8293 6.7548 -2.3298 7.1932 -133.0337 -150.7190 -153.3533 21.8843 -6.3808 5.2358 12.6683 -5.0170 -7.6513 21.8843 -6.3808 5.2358 124.5446 -54.0249 -6.1443 51.8541 29.4708 -5.0804 24.3143 -24.9996 -7.1097 -10.2109 -6570.5746 -2644.8283 -1365.0675 -13.3175 -44.1978 -55.5265 0.9162 -8.1748 8.8079 -1494.9054 -1319.8127 -660.2220 27.3695 -27.6560 -34.4920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2291.6256208 7.034E-9 3.919E-6 5.4248259,1.2382627,-6.6630886,17.0128611,5.0616812,-4.139984 C01 [X(C11H10B1Cl3I1N3)] -0.0223963 -2.643257 -1.0108297 0.000001778 0.000006069 0.000003481 -0.000008848 0.000003982 -0.000003780 0.000002420 -0.000007729 0.000005259 -0.000000137 0.000002031 -0.000005957 0.000004322 -0.000003331 0.000009325 -0.000001647 0.000002223 -0.000001733 0.000000143 -0.000000273 -0.000004125 0.000001102 -0.000000924 -0.000000078 0.000001112 0.000003144 0.000000122 0.000006843 0.000007481 -0.000011750 0.000002515 -0.000000750 0.000003389 -0.000005962 -0.000002878 0.000001665 -0.000000370 -0.000002633 -0.000000802 0.000001741 0.000000765 -0.000002939 -0.000008636 -0.000002283 -0.000002432 0.000009500 0.000002269 0.000002620 -0.000001493 0.000005164 0.000007378 -0.000006105 -0.000000836 -0.000004489 0.000003947 -0.000000354 -0.000004564 0.000000687 0.000000382 0.000009903 -0.000000200 -0.000000861 0.000000281 0.000000092 -0.000000645 0.000000189 -0.000004405 -0.000002308 0.000001014 0.000002216 0.000000243 0.000001855 0.000001259 0.000002018 0.000000541 0.000001098 -0.000004698 -0.000001917 -0.000003442 -0.000000852 -0.000001192 0.000000874 -0.000002645 -0.000000878 -0.000000403 -0.000001768 -0.000000386 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:-.1198,-.7567,.7636;-.557,-2.4492,-.5849;-1.5801,-3.4481,-1.0124;-2.8754,-2.8355,-.4169;-2.4341,-1.9357,.7612;-1.6172,-3.5708,-2.1019;-1.3456,-4.4305,-.5727;-3.5945,-3.6009,-.1004;-2.4609,-2.4486,1.7339;-1.0541,-1.6504,.4032;.6624,-2.1303,-.8803;.916,-1.0834,-.0346;-3.3669,-2.2129,-1.1785;-2.9989,-.997,.8413;2.1712,-.4279,-.0722;2.4132,.58,-1.0115;3.1783,-.7697,.8356;3.6398,1.2361,-1.0507;4.4096,-.1237,.8134;4.6236,.875,-.134;3.8181,2.0225,-1.7828;5.1861,-.3937,1.5277;-.2278,.4033,1.8522;.8414,.949,2.0238;-.7564,-.0345,2.8565;-1.6781,1.9039,.8991;1.1752,1.0183,-2.1309;2.887,-2.0068,2.0084;6.1543,1.6881,-.1716; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C11H10BCl3IN3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:-.1198,-.7567,.7636;-.557,-2.4492,-.5849;-1.5801,-3.4481,-1.0124;-2.8754,-2.8355,-.4169;-2.4341,-1.9357,.7612;-1.6172,-3.5708,-2.1019;-1.3456,-4.4305,-.5727;-3.5945,-3.6008,-.1004;-2.4609,-2.4486,1.7339;-1.0541,-1.6504,.4032;.6624,-2.1303,-.8803;.916,-1.0834,-.0346;-3.3669,-2.2129,-1.1785;-2.9989,-.997,.8413;2.1712,-.4279,-.0722;2.4132,.58,-1.0115;3.1783,-.7697,.8356;3.6398,1.2361,-1.0507;4.4096,-.1237,.8134;4.6236,.875,-.134;3.8181,2.0225,-1.7828;5.1861,-.3937,1.5277;-.2278,.4033,1.8522;.8414,.949,2.0238;-.7564,-.0345,2.8565;-1.6781,1.9039,.8991;1.1752,1.0183,-2.1309;2.887,-2.0068,2.0084;6.1543,1.6881,-.1716; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_I.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 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 28 20 21 20 22 29 24 25 26 27 1.3421 1.3479 1.5944 1.4924 1.3644 1.2946 1.5517 1.097 1.1015 1.5467 1.0969 1.0996 1.1 1.454 1.0984 1.3694 1.4165 1.3988 1.3984 1.3916 1.7256 1.3906 1.7294 1.3924 1.0891 1.3931 1.0891 1.7336 1.2126 1.2165 2.2942 4.2551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 27 27 15 18 15 15 28 28 16 16 21 21 17 17 22 22 1 24 25 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 26 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 27 27 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 27 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 27 18 27 19 28 19 28 20 21 20 21 26 26 20 22 20 22 19 29 19 29 18 29 18 29 27 27 27 16 -0.661 -177.9914 178.7501 1.4197 0.5302 179.0858 -178.8735 -0.3178 173.3549 44.6897 -69.8932 -7.3879 -136.0531 109.364 16.0758 137.5448 -102.6344 -164.2409 -42.7719 77.049 -179.6079 -1.6219 0.6188 178.6049 -179.945 -0.2636 -23.8899 -146.8332 93.7384 -144.7227 92.3341 -27.0944 93.0462 -29.8971 -149.3256 -94.1236 22.9875 140.835 29.1791 146.2903 -95.8623 148.0445 -94.8444 23.0031 163.55 -13.6888 -76.5472 106.214 42.7174 -134.5214 -0.1775 -178.823 -94.9948 84.3691 83.4816 -97.1546 179.569 -0.2378 0.1966 -179.6102 -179.4494 0.2137 -0.0784 179.5847 -0.224 -179.753 179.5828 0.0537 56.3974 -123.4115 -0.0082 179.7064 -179.6716 0.043 0.1362 -179.8694 179.6618 -0.3437 -0.0211 179.9845 -179.734 0.2715 -48.5242 70.0358 -164.2949 -25.2427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00158 0.00230 0.00562 0.00703 0.00855 0.00947 0.01249 0.01767 0.01820 0.01951 0.02210 0.02285 0.02367 0.02636 0.02875 0.03161 0.03333 0.03367 0.03587 0.03924 0.04048 0.04402 0.04478 0.04636 0.05647 0.06149 0.06275 0.06597 0.06982 0.07205 0.07819 0.08491 0.09101 0.09274 0.09966 0.10620 0.10873 0.11364 0.14153 0.14716 0.17078 0.17349 0.17601 0.18205 0.18581 0.20442 0.20917 0.22784 0.22830 0.23173 0.23227 0.23441 0.24696 0.25289 0.27286 0.27628 0.28098 0.28691 0.30915 0.31308 0.33324 0.33885 0.34170 0.34461 0.34588 0.35210 0.35266 0.35722 0.37262 0.37343 0.40732 0.41129 0.43302 0.44327 0.46013 0.48801 0.50090 0.52950 0.53306 0.65466 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00029931 0.00000008 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A54 A55 A56 A57 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.53629 2.54707 3.01304 2.82022 2.57834 2.44643 2.93227 2.07308 2.08154 2.92280 2.07279 2.07798 2.07876 2.74764 2.07569 2.58785 2.67680 2.64342 2.64252 2.62971 3.26097 2.62778 3.26810 2.63128 2.05813 2.63258 2.05802 3.27600 2.29146 2.29878 4.33539 8.04098 1.78700 2.24027 2.25586 1.92795 2.41175 1.94347 1.77017 1.96324 1.91422 1.97910 1.95701 1.87956 1.85857 1.96331 1.90796 1.95328 1.90259 1.87745 1.97722 1.76956 1.98888 1.90953 1.89807 1.91592 1.90788 2.38221 1.99232 1.79454 1.99182 2.19506 2.09604 2.09974 2.10350 2.07990 2.10735 2.08799 2.08784 2.11043 2.08723 2.08551 2.07370 2.09866 2.11079 2.07141 2.10098 2.11079 2.12358 2.08050 2.07910 1.94369 1.90842 1.80811 2.01342 1.89843 1.87932 1.30343 1.64288 -0.01154 -3.10654 3.11978 0.02478 0.00925 3.12564 -3.12193 -0.00555 3.02561 0.77998 -1.21987 -0.12894 -2.37458 1.90876 0.28058 2.40061 -1.79131 -2.86654 -0.74651 1.34476 -3.13475 -0.02831 0.01080 3.11724 -3.14063 -0.00460 -0.41696 -2.56272 1.63604 -2.52589 1.61153 -0.47289 1.62396 -0.52180 -2.60622 -1.64277 0.40121 2.45803 0.50927 2.55325 -1.67311 2.58386 -1.65535 0.40148 2.85449 -0.23892 -1.33600 1.85378 0.74556 -2.34784 -0.00310 -3.12105 -1.65797 1.47252 1.45703 -1.69567 3.13407 -0.00415 0.00343 -3.13479 -3.13198 0.00373 -0.00137 3.13434 -0.00391 -3.13728 3.13431 0.00094 0.98432 -2.15394 -0.00014 3.13647 -3.13586 0.00075 0.00238 -3.13931 3.13569 -0.00600 -0.00037 3.14132 -3.13695 0.00474 -0.84691 1.22236 -2.86749 -0.44057 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00014 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00004 0.00003 -0.00007 0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00005 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00005 0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 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 0.00001 0.00004 -0.00007 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00003 -0.00035 0.00002 -0.00036 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 -0.00034 -0.00043 -0.00046 -0.00057 -0.00065 -0.00068 -0.00018 0.00010 -0.00002 0.00026 0.00022 -0.00000 0.00045 0.00048 0.00053 0.00052 0.00054 0.00060 0.00055 0.00057 0.00063 -0.00044 -0.00040 -0.00043 -0.00047 -0.00043 -0.00047 -0.00050 -0.00046 -0.00050 0.00058 0.00019 0.00066 0.00027 0.00062 0.00023 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00006 0.00003 0.00000 -0.00002 -0.00008 0.00003 -0.00003 0.00008 0.00000 -0.00002 0.00003 0.00000 -0.00007 -0.00009 0.00006 0.00006 -0.00006 -0.00005 0.00002 -0.00006 0.00005 -0.00003 -0.00005 0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00014 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00004 0.00003 -0.00007 0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00005 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00005 0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 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 0.00001 0.00004 -0.00007 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00003 -0.00035 0.00002 -0.00036 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 -0.00034 -0.00043 -0.00046 -0.00057 -0.00065 -0.00068 -0.00018 0.00010 -0.00002 0.00026 0.00022 -0.00000 0.00045 0.00048 0.00053 0.00052 0.00054 0.00060 0.00055 0.00057 0.00063 -0.00044 -0.00040 -0.00043 -0.00047 -0.00043 -0.00047 -0.00050 -0.00046 -0.00050 0.00058 0.00019 0.00066 0.00027 0.00062 0.00023 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00006 0.00003 0.00000 -0.00002 -0.00008 0.00003 -0.00003 0.00008 0.00000 -0.00002 0.00003 0.00000 -0.00007 -0.00009 0.00006 0.00006 -0.00006 -0.00005 0.00002 -0.00006 0.00005 -0.00003 -0.00005 0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00003 0.00008 2.53628 2.54706 3.01303 2.82022 2.57832 2.44644 2.93229 2.07309 2.08153 2.92284 2.07279 2.07797 2.07875 2.74762 2.07569 2.58784 2.67679 2.64342 2.64252 2.62969 3.26099 2.62778 3.26810 2.63130 2.05813 2.63257 2.05802 3.27600 2.29147 2.29878 4.33537 8.04084 1.78698 2.24027 2.25589 1.92800 2.41173 1.94345 1.77021 1.96319 1.91426 1.97902 1.95707 1.87954 1.85864 1.96327 1.90797 1.95325 1.90262 1.87742 1.97728 1.76960 1.98884 1.90952 1.89806 1.91588 1.90790 2.38217 1.99235 1.79454 1.99183 2.19506 2.09602 2.09974 2.10350 2.07989 2.10736 2.08797 2.08785 2.11043 2.08723 2.08551 2.07369 2.09867 2.11080 2.07141 2.10097 2.11079 2.12359 2.08049 2.07910 1.94369 1.90846 1.80803 2.01339 1.89846 1.87933 1.30345 1.64293 -0.01151 -3.10688 3.11980 0.02442 0.00922 3.12565 -3.12195 -0.00552 3.02565 0.78002 -1.21983 -0.12892 -2.37455 1.90879 0.28023 2.40018 -1.79177 -2.86711 -0.74716 1.34407 -3.13493 -0.02820 0.01078 3.11751 -3.14041 -0.00460 -0.41650 -2.56224 1.63658 -2.52537 1.61208 -0.47229 1.62451 -0.52123 -2.60559 -1.64320 0.40081 2.45760 0.50880 2.55282 -1.67358 2.58336 -1.65581 0.40098 2.85507 -0.23872 -1.33534 1.85405 0.74618 -2.34761 -0.00307 -3.12107 -1.65799 1.47255 1.45706 -1.69559 3.13413 -0.00412 0.00343 -3.13481 -3.13207 0.00376 -0.00140 3.13443 -0.00391 -3.13731 3.13434 0.00094 0.98425 -2.15403 -0.00009 3.13653 -3.13592 0.00070 0.00240 -3.13937 3.13574 -0.00603 -0.00042 3.14135 -3.13701 0.00476 -0.84692 1.22232 -2.86752 -0.44048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001425 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.059376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 28 20 21 20 22 29 24 25 26 27 1.3421 1.3479 1.5944 1.4924 1.3644 1.2946 1.5517 1.097 1.1015 1.5467 1.0969 1.0996 1.1 1.454 1.0984 1.3694 1.4165 1.3988 1.3984 1.3916 1.7256 1.3906 1.7294 1.3924 1.0891 1.3931 1.0891 1.7336 1.2126 1.2165 2.2942 4.2551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 27 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 27 27 19 28 28 20 21 21 20 22 22 19 29 29 24 25 26 25 26 26 27 26 102.3874 128.3583 129.2513 110.4636 138.1833 111.3525 101.4232 112.4853 109.6768 113.3939 112.1282 107.6907 106.488 112.4895 109.3182 111.9148 109.0103 107.5699 113.2866 101.3885 113.9545 109.4079 108.7514 109.7739 109.3135 136.4908 114.1514 102.8195 114.1226 125.7678 120.094 120.3061 120.5215 119.1694 120.7421 119.6332 119.6244 120.9185 119.5895 119.4911 118.8142 120.2446 120.9395 118.6832 120.377 120.9391 121.6723 119.2038 119.1239 111.3651 109.3445 103.597 115.3602 108.7718 107.6769 74.6809 94.1298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 27 27 15 18 15 15 28 28 16 16 21 21 17 17 22 22 1 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 27 27 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 27 18 27 19 28 19 28 20 21 20 21 26 26 20 22 20 22 19 29 19 29 18 29 18 29 27 27 27 -0.661 -177.9914 178.7501 1.4197 0.5302 179.0858 -178.8735 -0.3178 173.3549 44.6897 -69.8932 -7.3879 -136.0531 109.364 16.0758 137.5448 -102.6344 -164.2409 -42.7719 77.049 -179.6079 -1.6219 0.6188 178.6049 -179.945 -0.2636 -23.8899 -146.8332 93.7384 -144.7227 92.3341 -27.0944 93.0462 -29.8971 -149.3256 -94.1236 22.9875 140.835 29.1791 146.2903 -95.8623 148.0445 -94.8444 23.0031 163.55 -13.6888 -76.5472 106.214 42.7174 -134.5214 -0.1775 -178.823 -94.9948 84.3691 83.4816 -97.1546 179.569 -0.2378 0.1966 -179.6102 -179.4494 0.2137 -0.0784 179.5847 -0.224 -179.753 179.5828 0.0537 56.3974 -123.4115 -0.0082 179.7064 -179.6716 0.043 0.1362 -179.8694 179.6618 -0.3437 -0.0211 179.9845 -179.734 0.2715 -48.5242 70.0358 -164.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 360 A 340 A 340 623 360 89 89 2073.9250428363 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263803909 0.000000 2.207767 0.000000 3.539829 1.492395 0.000000 3.648064 2.356327 1.551692 0.000000 2.597326 2.366228 2.482388 1.546677 0.000000 4.286278 2.164021 1.097025 2.227772 3.396752 0.000000 4.096981 2.132508 1.101504 2.215558 3.031222 1.775155 0.000000 4.572708 3.284433 2.216522 1.096875 2.204929 2.813682 2.443178 0.000000 3.047077 3.000252 3.052342 2.224298 1.100032 4.084646 3.239182 2.444911 0.000000 1.342145 1.364398 2.347893 2.322588 1.453991 3.206334 2.960875 3.242247 2.094545 0.000000 2.280514 1.294597 2.604433 3.637049 3.510058 2.960388 3.068848 4.570821 4.085340 2.196323 0.000000 1.347850 2.082797 3.574693 4.194118 3.547224 4.108231 4.075226 5.165926 4.049016 2.096234 1.369429 0.000000 4.054163 2.881552 2.178491 1.099617 2.170107 2.399509 3.061048 1.772142 3.059211 2.857890 4.041143 4.574653 0.000000 2.890190 3.178938 3.384827 2.231197 1.098408 4.146768 4.064696 2.832233 1.787010 2.097904 4.201570 4.012626 2.386136 0.000000 2.460706 3.433852 4.906864 5.602030 4.916933 5.324305 5.351515 6.581139 5.366642 3.481707 2.413943 1.416501 5.922819 5.280896 0.000000 3.369537 4.263850 5.672078 6.323640 5.741718 5.887436 6.279058 7.375817 6.361309 4.358635 3.229265 2.441923 6.421658 5.933855 1.398838 0.000000 3.298919 4.334937 5.764705 6.517981 5.732768 6.282661 5.987587 7.400238 5.952001 4.344617 3.335457 2.444139 6.998536 6.181428 1.398361 2.412244 0.000000 4.625741 5.604614 7.013608 7.708899 7.087686 7.200448 7.562611 8.754124 7.651749 5.698916 4.497359 3.719106 7.810596 7.255260 2.425562 1.391582 2.791845 0.000000 4.573605 5.659516 7.089505 7.870058 7.079657 7.530100 7.320640 8.774451 7.311294 5.687689 4.575563 3.720879 8.294896 7.459796 2.426378 2.794785 1.390559 2.432397 0.000000 5.095890 6.171955 7.612322 8.371577 7.649374 7.911084 7.998306 9.358037 8.045217 6.237157 5.027914 4.194265 8.629873 7.909408 2.777796 2.396478 2.394570 1.392414 1.393103 0.000000 5.451177 6.369682 7.724116 8.382640 7.824907 7.805673 8.352811 9.455151 8.472528 6.481238 5.293244 4.596226 8.362292 7.904122 3.412209 2.156261 3.880950 1.089116 3.419986 2.164337 0.000000 5.372845 6.455355 7.846195 8.644724 7.812327 8.339780 7.960586 9.488727 7.920916 6.463966 5.410870 4.598898 9.153476 8.235829 3.413300 3.883834 2.156696 3.419827 1.089059 2.164908 4.320697 0.000000 1.594433 3.766223 4.986751 4.758993 3.395414 5.775630 5.522255 5.583960 3.624082 2.645673 3.831117 2.660532 5.087585 3.265224 3.185781 3.899544 3.743139 4.906988 4.781397 5.263425 5.674879 5.481822 0.000000 2.328365 4.506510 5.866559 5.838967 4.543601 6.594982 6.361138 6.700047 4.746857 3.602153 4.236432 2.893654 6.161321 4.464622 2.838590 3.437946 3.134841 4.167267 3.917621 4.355104 4.950099 4.574429 1.212586 0.000000 2.303683 4.208760 5.224858 4.801076 3.289269 6.150709 5.606380 5.432927 3.161190 2.952627 4.513144 3.500790 5.276471 3.164790 4.159681 5.038377 4.484080 6.017267 5.556045 6.222156 6.832338 6.099850 1.216463 2.052733 0.000000 3.086325 4.733722 5.683931 5.062278 3.915691 6.243479 6.511607 5.913851 4.500418 3.642483 4.991803 4.065089 4.910869 3.187945 4.604056 4.705455 5.544072 5.703283 6.416974 6.468186 6.116772 7.265680 2.294187 2.919604 2.904809 0.000000 3.633986 4.173057 5.365825 5.847809 5.487903 5.371967 6.202594 6.943347 6.338548 4.302668 3.426471 2.979772 5.654947 5.506224 2.705849 1.725631 4.001207 2.699694 4.520399 3.987476 2.848590 5.609436 4.267442 4.168584 5.450976 4.255104 0.000000 3.486124 4.333912 5.581929 6.306712 5.465824 6.295123 5.518344 6.999926 5.373123 4.270359 3.648115 2.985207 7.022144 6.084904 2.708228 4.004509 1.729402 4.521233 2.700414 3.988794 5.610327 2.849385 3.941471 3.594717 4.228959 6.112620 5.405157 0.000000 6.798171 7.894899 9.322443 10.102354 9.368122 9.580012 9.687427 11.091304 9.744926 7.964628 6.726250 5.927846 10.338458 9.592500 4.511382 3.991078 3.988894 2.701791 2.701274 1.733587 2.857511 2.856330 6.817399 5.795925 7.739147 7.908119 5.392428 5.392557 0.000000 C11H10BCl3IN3 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 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:1.0214,.6307,.5098;1.6035,2.3055,-.8056;2.7265,3.1731,-1.2676;3.959,2.3632,-.7853;3.4726,1.4809,.3883;2.7107,3.3376,-2.3521;2.6598,4.1578,-.7786;4.7966,3.0082,-.4928;3.6327,1.9417,1.3742;2.0463,1.4032,.1171;.3351,2.1698,-1.0267;-.0075,1.1311,-.2027;4.3092,1.7136,-1.6005;3.905,.4712,.3961;-1.3416,.6558,-.1762;-1.7813,-.2669,-1.1311;-2.2313,1.0915,.8108;-3.0874,-.7467,-1.1082;-3.5394,.6217,.8513;-3.9507,-.2953,-.1133;-3.42,-1.468,-1.8533;-4.2235,.9634,1.6268;1.0359,-.5803,1.5469;-.0858,-.9817,1.773;1.6834,-.2639,2.5269;2.1989,-2.2214,.4435;-.6905,-.8205,-2.3484;-1.696,2.2239,2.0032;-5.579,-.8889,-.0733; 0.2773965 0.1415371 0.1157436 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= 356 356 356 356 356 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2291.62562084572 -2291.62562085 1 2.098206067959e+03 -9.480499425849e+03 3.016769074599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572596094 LenY= 1572466053 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 8685 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.48D-14 1.11D-09 XBig12= 1.13D+02 4.09D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.48D-14 1.11D-09 XBig12= 9.15D+00 4.75D-01. 87 vectors produced by pass 2 Test12= 2.48D-14 1.11D-09 XBig12= 2.94D-01 8.78D-02. 87 vectors produced by pass 3 Test12= 2.48D-14 1.11D-09 XBig12= 5.45D-03 1.00D-02. 87 vectors produced by pass 4 Test12= 2.48D-14 1.11D-09 XBig12= 5.52D-05 8.68D-04. 87 vectors produced by pass 5 Test12= 2.48D-14 1.11D-09 XBig12= 4.25D-07 7.49D-05. 87 vectors produced by pass 6 Test12= 2.48D-14 1.11D-09 XBig12= 2.71D-09 6.63D-06. 43 vectors produced by pass 7 Test12= 2.48D-14 1.11D-09 XBig12= 1.47D-11 3.71D-07. 3 vectors produced by pass 8 Test12= 2.48D-14 1.11D-09 XBig12= 7.54D-14 2.23D-08. 3 vectors produced by pass 9 Test12= 2.48D-14 1.11D-09 XBig12= 4.21D-16 1.86D-09. 1 vectors produced by pass 10 Test12= 2.48D-14 1.11D-09 XBig12= 6.00D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 659 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.508 17.359 188.400 -11.910 16.806 163.477 255.547 10.344 217.537 -13.227 27.729 208.824 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3998S 2025-06-19T16:59:29.000 -101.70819 -101.70249 -101.70155 -14.57249 -14.54620 -14.50785 -10.40460 -10.40325 -10.40214 -10.40056 -10.39801 -10.39052 -10.37639 -10.35512 -10.34804 -10.34719 -10.34641 -9.61588 -9.61031 -9.60953 -7.36996 -7.36446 -7.36355 -7.35987 -7.35951 -7.35425 -7.35388 -7.35355 -7.35317 -6.89713 -6.82726 -4.91560 -4.90664 -4.90600 -1.94980 -1.94721 -1.94662 -1.93898 -1.93898 -1.23511 -1.10210 -1.04485 -1.00501 -1.00213 -0.98583 -0.94592 -0.92877 -0.86578 -0.86034 -0.85443 -0.78623 -0.75217 -0.73765 -0.73158 -0.72632 -0.71648 -0.66753 -0.65024 -0.63098 -0.62135 -0.59293 -0.58310 -0.57315 -0.56695 -0.55613 -0.55400 -0.54931 -0.53828 -0.51426 -0.50369 -0.49673 -0.48908 -0.47583 -0.47376 -0.47133 -0.44391 -0.42891 -0.42538 -0.42237 -0.41790 -0.41001 -0.40713 -0.40040 -0.38648 -0.35258 -0.34937 -0.33357 -0.28913 -0.28366 0.00724 0.01453 0.02925 0.06092 0.06304 0.10999 0.12875 0.13159 0.13985 0.14936 0.15577 0.16716 0.16859 0.18826 0.19540 0.19672 0.20245 0.20935 0.21330 0.22828 0.23713 0.24679 0.27026 0.27439 0.28909 0.29554 0.30972 0.33070 0.33316 0.33650 0.34020 0.34231 0.35432 0.36432 0.37554 0.39717 0.40861 0.42487 0.43822 0.44594 0.45305 0.46721 0.48240 0.49232 0.49467 0.49800 0.50748 0.51253 0.51996 0.52770 0.53669 0.53875 0.54351 0.54955 0.55730 0.56615 0.57300 0.57477 0.58502 0.59332 0.60598 0.61210 0.61802 0.63122 0.64047 0.64271 0.65977 0.66839 0.67072 0.67688 0.68467 0.69100 0.69218 0.69597 0.70325 0.71172 0.71861 0.72566 0.72835 0.73049 0.73911 0.74487 0.75033 0.75702 0.76161 0.77472 0.78077 0.78555 0.79517 0.80538 0.81663 0.82657 0.83253 0.83381 0.83775 0.84310 0.84427 0.85340 0.85672 0.85952 0.86473 0.86736 0.88175 0.89175 0.90445 0.91052 0.92332 0.92764 0.93257 0.93685 0.95781 0.97267 0.97888 0.98506 0.99690 1.01658 1.02134 1.04678 1.05373 1.07855 1.09321 1.11465 1.11980 1.12829 1.14710 1.17713 1.18278 1.18479 1.21695 1.24392 1.26110 1.27326 1.28569 1.29786 1.31117 1.31507 1.31895 1.33520 1.34474 1.35705 1.36966 1.38656 1.43177 1.44071 1.44273 1.45735 1.48050 1.51108 1.53175 1.53863 1.55645 1.57702 1.60277 1.61192 1.61578 1.62691 1.63311 1.64964 1.66532 1.69392 1.74185 1.74860 1.76603 1.76969 1.78600 1.79967 1.80118 1.83038 1.83821 1.84009 1.84961 1.85034 1.86212 1.88678 1.88823 1.90284 1.90734 1.92424 1.93830 1.95756 1.96448 1.97563 1.98034 2.00096 2.01326 2.03786 2.07810 2.08184 2.09359 2.10680 2.11812 2.13216 2.14346 2.15912 2.16576 2.17585 2.21639 2.24909 2.26908 2.27847 2.29521 2.31785 2.33505 2.34284 2.35261 2.36728 2.38671 2.41079 2.42028 2.43087 2.43363 2.48622 2.51027 2.51096 2.55716 2.57313 2.61512 2.64394 2.66047 2.67147 2.67800 2.68658 2.69953 2.70626 2.74117 2.75706 2.82127 2.83393 2.85104 2.86385 2.87244 2.91160 2.91641 2.93679 2.93960 3.00764 3.01995 3.05886 3.08594 3.10764 3.16161 3.17878 3.23117 3.39337 3.43240 3.52022 3.58029 18.89716 18.94221 19.10982 56.70925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C H H H H N N N H H C C C C C C H H B H H I Cl Cl Cl 0.320903 0.001031 0.055630 -0.125468 0.169694 0.082276 0.081895 0.061186 0.078334 -0.299394 -0.039793 -0.221377 0.078845 0.091285 0.139334 0.051315 0.049539 0.003655 0.002498 0.045825 0.034762 0.033356 -0.194024 -0.037081 -0.028673 -0.306833 -0.023336 -0.037883 -0.067502 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 15 16 17 18 19 20 23 26 27 28 29 C C C C C N N N C C C C C C B I Cl Cl Cl 0.320903 0.001031 0.219802 0.014563 0.339313 -0.299394 -0.039793 -0.221377 0.139334 0.051315 0.049539 0.038416 0.035855 0.045825 -0.259778 -0.306833 -0.023336 -0.037883 -0.067502 -0.00000 3.26253954e-01 2.65752750e+00 -9.16617581e-01 2.48508306e+02 1.73587135e+01 1.88400388e+02 -1.19098115e+01 1.68064157e+01 1.63476597e+02 -1.1234 -0.0015 0.0018 0.0029 3.4855 6.0878 19.6182 26.4533 42.1595 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5708 26.4366 42.1517 48.0778 60.6329 109.8694 126.9911 148.1737 166.3621 176.6948 194.9022 208.6245 217.5117 226.2978 268.1579 279.6002 370.1241 390.0026 394.8952 442.8973 474.5479 530.3729 546.6362 555.3342 572.2675 595.2214 622.6342 636.9500 709.0703 713.0561 755.5404 773.3411 778.6456 795.6178 844.5770 862.4937 878.4911 894.4287 905.6491 909.5874 926.2708 949.6203 998.6292 1028.4549 1068.6371 1090.7789 1106.4003 1144.1223 1177.6009 1192.6775 1205.6402 1207.8678 1218.9762 1242.4834 1247.5397 1315.5967 1326.1251 1334.0338 1356.0140 1374.2458 1436.1340 1448.1689 1459.8057 1477.3320 1496.0959 1515.2109 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0.7140 0.9735 1.0327 0.7503 1.2013 2.9567 1.2081 1.8992 1.6698 1.0308 1.1252 3.4185 1.2885 1.8498 1.7065 1.1727 1.5723 1.9199 10.3987 1.6293 3.9956 5.8091 5.5608 1.3913 1.5356 1.8022 3.5871 11.2023 13.3614 15.2992 15.1735 20.6592 3.9504 4.4516 6.0053 5.9895 6.0478 6.5407 6.5243 6.5817 6.8323 6.8399 0.8818 0.5381 0.8670 0.2325 1.9726 1.1858 0.1525 2.7493 0.6050 0.6624 0.1487 0.0376 4.8753 3.0434 3.0123 0.9456 3.6811 0.0047 1.3604 3.2229 6.9828 8.7269 1.6292 0.0581 2.5050 0.8828 4.1888 10.0710 1.1866 3.3889 5.4861 9.5022 10.6497 3.2253 55.8314 35.4767 14.7609 27.6427 0.1826 0.7040 0.9822 5.1444 125.1086 0.9488 10.0203 0.6764 19.8072 14.5905 8.2769 0.6322 7.9367 3.6195 1.3209 0.5056 9.3043 7.3471 4.7861 0.9969 2.9164 13.9633 41.8748 5.6809 8.8612 5.4522 10.2827 54.2605 111.7739 85.8412 69.4819 91.6429 68.0648 97.3417 121.2760 5.6263 10.7067 11.7071 5.7916 1.1701 4.6145 5.0824 4.4823 -0.05 -0.11 -0.03 -0.08 -0.00 0.09 -0.09 0.06 0.16 -0.08 0.06 0.12 -0.07 -0.03 0.05 -0.08 0.14 0.17 -0.13 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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) 0 1-A -2291.6256208 2.726E-9 3.932E-6 0.2032122 0.2207435 -2291.4048773 -2291.4039331 -2291.4721026 5.4248253,1.2382643,-6.6630896,17.0128707,5.0616807,-4.1399903 C01 [X(C11H10B1Cl3I1N3)] -0.0223965 -2.6432568 -1.0108281 0.6395503 0.1095226 -0.1608274 -0.1274398 0.6160636 0.2039769 -0.4251853 0.2960689 0.2389096 0.3591677 0.2263551 -0.0033409 0.0849744 0.4037558 0.2279528 -0.0910494 0.1282537 0.2941314 0.0197782 -0.0012016 0.0173548 -0.0706815 0.0004603 -0.0440345 -0.000407 -0.0487546 0.0552148 0.0967692 0.0323791 0.0008443 -0.0381118 0.0522972 -0.0205122 0.0006531 -0.0043587 0.0570976 0.4691983 0.2307128 -0.0476503 0.1271102 0.1696451 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:-.1198,-.7567,.7636;-.557,-2.4492,-.5849;-1.5801,-3.4481,-1.0124;-2.8754,-2.8355,-.4169;-2.4341,-1.9357,.7612;-1.6172,-3.5708,-2.1019;-1.3456,-4.4305,-.5727;-3.5945,-3.6009,-.1004;-2.4609,-2.4486,1.7339;-1.0541,-1.6504,.4032;.6624,-2.1303,-.8803;.916,-1.0834,-.0346;-3.3669,-2.2129,-1.1785;-2.9989,-.997,.8413;2.1712,-.4279,-.0722;2.4132,.58,-1.0115;3.1783,-.7697,.8356;3.6398,1.2361,-1.0507;4.4096,-.1237,.8134;4.6236,.875,-.134;3.8181,2.0225,-1.7828;5.1861,-.3937,1.5277;-.2278,.4033,1.8522;.8414,.949,2.0238;-.7564,-.0345,2.8565;-1.6781,1.9039,.8991;1.1752,1.0183,-2.1309;2.887,-2.0068,2.0084;6.1543,1.6881,-.1716; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C11H10BCl3IN3)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:-.1198,-.7567,.7636;-.557,-2.4492,-.5849;-1.5801,-3.4481,-1.0124;-2.8754,-2.8355,-.4169;-2.4341,-1.9357,.7612;-1.6172,-3.5708,-2.1019;-1.3456,-4.4305,-.5727;-3.5945,-3.6008,-.1004;-2.4609,-2.4486,1.7339;-1.0541,-1.6504,.4032;.6624,-2.1303,-.8803;.916,-1.0834,-.0346;-3.3669,-2.2129,-1.1785;-2.9989,-.997,.8413;2.1712,-.4279,-.0722;2.4132,.58,-1.0115;3.1783,-.7697,.8356;3.6398,1.2361,-1.0507;4.4096,-.1237,.8134;4.6236,.875,-.134;3.8181,2.0225,-1.7828;5.1861,-.3937,1.5277;-.2278,.4033,1.8522;.8414,.949,2.0238;-.7564,-.0345,2.8565;-1.6781,1.9039,.8991;1.1752,1.0183,-2.1309;2.887,-2.0068,2.0084;6.1543,1.6881,-.1716; chk=4tay_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 893 A 781 A 781 1251 893 89 89 2073.9250428363 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0263803909 0.000000 2.207767 0.000000 3.539829 1.492395 0.000000 3.648064 2.356327 1.551692 0.000000 2.597326 2.366228 2.482388 1.546677 0.000000 4.286278 2.164021 1.097025 2.227772 3.396752 0.000000 4.096981 2.132508 1.101504 2.215558 3.031222 1.775155 0.000000 4.572708 3.284433 2.216522 1.096875 2.204929 2.813682 2.443178 0.000000 3.047077 3.000252 3.052342 2.224298 1.100032 4.084646 3.239182 2.444911 0.000000 1.342145 1.364398 2.347893 2.322588 1.453991 3.206334 2.960875 3.242247 2.094545 0.000000 2.280514 1.294597 2.604433 3.637049 3.510058 2.960388 3.068848 4.570821 4.085340 2.196323 0.000000 1.347850 2.082797 3.574693 4.194118 3.547224 4.108231 4.075226 5.165926 4.049016 2.096234 1.369429 0.000000 4.054163 2.881552 2.178491 1.099617 2.170107 2.399509 3.061048 1.772142 3.059211 2.857890 4.041143 4.574653 0.000000 2.890190 3.178938 3.384827 2.231197 1.098408 4.146768 4.064696 2.832233 1.787010 2.097904 4.201570 4.012626 2.386136 0.000000 2.460706 3.433852 4.906864 5.602030 4.916933 5.324305 5.351515 6.581139 5.366642 3.481707 2.413943 1.416501 5.922819 5.280896 0.000000 3.369537 4.263850 5.672078 6.323640 5.741718 5.887436 6.279058 7.375817 6.361309 4.358635 3.229265 2.441923 6.421658 5.933855 1.398838 0.000000 3.298919 4.334937 5.764705 6.517981 5.732768 6.282661 5.987587 7.400238 5.952001 4.344617 3.335457 2.444139 6.998536 6.181428 1.398361 2.412244 0.000000 4.625741 5.604614 7.013608 7.708899 7.087686 7.200448 7.562611 8.754124 7.651749 5.698916 4.497359 3.719106 7.810596 7.255260 2.425562 1.391582 2.791845 0.000000 4.573605 5.659516 7.089505 7.870058 7.079657 7.530100 7.320640 8.774451 7.311294 5.687689 4.575563 3.720879 8.294896 7.459796 2.426378 2.794785 1.390559 2.432397 0.000000 5.095890 6.171955 7.612322 8.371577 7.649374 7.911084 7.998306 9.358037 8.045217 6.237157 5.027914 4.194265 8.629873 7.909408 2.777796 2.396478 2.394570 1.392414 1.393103 0.000000 5.451177 6.369682 7.724116 8.382640 7.824907 7.805673 8.352811 9.455151 8.472528 6.481238 5.293244 4.596226 8.362292 7.904122 3.412209 2.156261 3.880950 1.089116 3.419986 2.164337 0.000000 5.372845 6.455355 7.846195 8.644724 7.812327 8.339780 7.960586 9.488727 7.920916 6.463966 5.410870 4.598898 9.153476 8.235829 3.413300 3.883834 2.156696 3.419827 1.089059 2.164908 4.320697 0.000000 1.594433 3.766223 4.986751 4.758993 3.395414 5.775630 5.522255 5.583960 3.624082 2.645673 3.831117 2.660532 5.087585 3.265224 3.185781 3.899544 3.743139 4.906988 4.781397 5.263425 5.674879 5.481822 0.000000 2.328365 4.506510 5.866559 5.838967 4.543601 6.594982 6.361138 6.700047 4.746857 3.602153 4.236432 2.893654 6.161321 4.464622 2.838590 3.437946 3.134841 4.167267 3.917621 4.355104 4.950099 4.574429 1.212586 0.000000 2.303683 4.208760 5.224858 4.801076 3.289269 6.150709 5.606380 5.432927 3.161190 2.952627 4.513144 3.500790 5.276471 3.164790 4.159681 5.038377 4.484080 6.017267 5.556045 6.222156 6.832338 6.099850 1.216463 2.052733 0.000000 3.086325 4.733722 5.683931 5.062278 3.915691 6.243479 6.511607 5.913851 4.500418 3.642483 4.991803 4.065089 4.910869 3.187945 4.604056 4.705455 5.544072 5.703283 6.416974 6.468186 6.116772 7.265680 2.294187 2.919604 2.904809 0.000000 3.633986 4.173057 5.365825 5.847809 5.487903 5.371967 6.202594 6.943347 6.338548 4.302668 3.426471 2.979772 5.654947 5.506224 2.705849 1.725631 4.001207 2.699694 4.520399 3.987476 2.848590 5.609436 4.267442 4.168584 5.450976 4.255104 0.000000 3.486124 4.333912 5.581929 6.306712 5.465824 6.295123 5.518344 6.999926 5.373123 4.270359 3.648115 2.985207 7.022144 6.084904 2.708228 4.004509 1.729402 4.521233 2.700414 3.988794 5.610327 2.849385 3.941471 3.594717 4.228959 6.112620 5.405157 0.000000 6.798171 7.894899 9.322443 10.102354 9.368122 9.580012 9.687427 11.091304 9.744926 7.964628 6.726250 5.927846 10.338458 9.592500 4.511382 3.991078 3.988894 2.701791 2.701274 1.733587 2.857511 2.856330 6.817399 5.795925 7.739147 7.908119 5.392428 5.392557 0.000000 C11H10BCl3IN3 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 0 418.2122699999999 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,29,27,28,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,17.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s16;s17;s20;/rC:1.0214,.6307,.5098;1.6035,2.3055,-.8056;2.7265,3.1731,-1.2676;3.959,2.3632,-.7853;3.4726,1.4809,.3883;2.7107,3.3376,-2.3521;2.6598,4.1578,-.7786;4.7966,3.0082,-.4928;3.6327,1.9417,1.3742;2.0463,1.4032,.1171;.3351,2.1698,-1.0267;-.0075,1.1311,-.2027;4.3092,1.7136,-1.6005;3.905,.4712,.3961;-1.3416,.6558,-.1762;-1.7813,-.2669,-1.1311;-2.2313,1.0915,.8108;-3.0874,-.7467,-1.1082;-3.5394,.6217,.8513;-3.9507,-.2953,-.1133;-3.42,-1.468,-1.8533;-4.2235,.9634,1.6268;1.0359,-.5803,1.5469;-.0858,-.9817,1.773;1.6834,-.2639,2.5269;2.1989,-2.2214,.4435;-.6905,-.8205,-2.3484;-1.696,2.2239,2.0032;-5.579,-.8889,-.0733; 0.2773965 0.1415371 0.1157436 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= 874 874 874 874 874 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2292.33306059086 -2292.43808618964 -0.105025598781 -2292.76168106782 -0.323594878184 -2292.76287443566 -0.001193367837 -2292.76296581261 -0.000091376945 -2292.76297857749 -0.000012764885 -2292.76298040393 -0.000001826443 -2292.76298060551 -0.000000201579 -2292.76298064144 -0.000000035931 -2292.76298064579 -0.000000004350 -2292.76298064693 -0.000000001139 -2292.76298064707 -0.000000000139 -2292.76298065 12 2.103279708349e+03 -9.487930103666e+03 3.017988752225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571250232 LenY= 1570451890 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. PT5526.900S 2025-06-19T17:07:24.000 -101.72569 -101.72100 -101.72042 -14.56177 -14.53472 -14.49984 -10.39437 -10.39297 -10.39296 -10.39092 -10.39036 -10.37929 -10.36429 -10.34334 -10.33559 -10.33481 -10.33479 -9.61098 -9.60640 -9.60567 -7.35771 -7.35303 -7.35248 -7.34875 -7.34836 -7.34421 -7.34381 -7.34341 -7.34300 -6.90102 -6.81792 -4.91760 -4.91092 -4.91050 -1.95232 -1.95032 -1.94994 -1.94418 -1.94418 -1.23884 -1.10738 -1.04812 -1.00812 -1.00335 -0.98968 -0.94875 -0.93111 -0.87018 -0.86508 -0.85924 -0.78882 -0.75496 -0.73981 -0.73226 -0.72980 -0.71876 -0.66720 -0.64814 -0.62942 -0.62230 -0.59375 -0.58250 -0.57218 -0.56691 -0.55588 -0.55234 -0.54916 -0.53713 -0.51342 -0.50195 -0.49479 -0.48752 -0.47751 -0.47424 -0.47222 -0.44796 -0.43176 -0.42827 -0.42508 -0.41843 -0.41292 -0.41068 -0.40133 -0.38851 -0.35305 -0.34965 -0.33565 -0.29453 -0.28943 0.00443 0.00987 0.02636 0.04922 0.05721 0.08331 0.10724 0.11020 0.11721 0.12209 0.12441 0.13600 0.14303 0.15452 0.15973 0.16142 0.16531 0.16897 0.17549 0.17795 0.18463 0.18768 0.19347 0.19766 0.20125 0.21471 0.21959 0.22377 0.23523 0.24241 0.24348 0.24788 0.25596 0.26041 0.26404 0.27559 0.27631 0.28187 0.28890 0.29025 0.29216 0.29465 0.29783 0.30994 0.31389 0.32234 0.32794 0.33340 0.34003 0.34184 0.34822 0.35183 0.35864 0.36231 0.36830 0.37420 0.37814 0.38302 0.38494 0.38815 0.39113 0.39305 0.40459 0.40915 0.41074 0.41590 0.41853 0.42344 0.42730 0.43593 0.43727 0.44398 0.44888 0.45340 0.45551 0.46163 0.46423 0.47073 0.47503 0.48434 0.48449 0.48708 0.49172 0.49748 0.49921 0.49975 0.50538 0.50965 0.51339 0.51625 0.52388 0.53525 0.53827 0.54274 0.54525 0.55598 0.56962 0.57514 0.57811 0.58612 0.59653 0.60059 0.60397 0.61097 0.61372 0.61831 0.62576 0.63219 0.63673 0.64382 0.65378 0.66431 0.67190 0.67873 0.68297 0.68786 0.69716 0.70114 0.70776 0.71688 0.72755 0.73135 0.73484 0.74793 0.74992 0.75688 0.76199 0.77026 0.77603 0.77848 0.78595 0.79108 0.79300 0.80288 0.80379 0.81218 0.82008 0.82646 0.83442 0.84115 0.84557 0.85327 0.85359 0.86988 0.87519 0.87696 0.88857 0.89794 0.90393 0.91041 0.92092 0.93647 0.95016 0.95391 0.96207 0.97729 0.98017 0.98288 0.99159 0.99459 1.00214 1.00999 1.01412 1.01984 1.02901 1.03033 1.03532 1.03952 1.04503 1.04933 1.05869 1.07168 1.08327 1.08911 1.09248 1.09907 1.10187 1.11122 1.11358 1.11572 1.13285 1.13876 1.15455 1.15858 1.16681 1.17562 1.18145 1.18552 1.18858 1.19896 1.21453 1.21717 1.23611 1.23666 1.25068 1.25560 1.25767 1.27323 1.27842 1.28390 1.30313 1.30925 1.31578 1.32295 1.33658 1.34129 1.35344 1.35709 1.35983 1.36519 1.37156 1.37934 1.38090 1.38873 1.38991 1.40273 1.41447 1.41713 1.43004 1.44034 1.45545 1.45801 1.46159 1.46413 1.47983 1.48262 1.49690 1.49981 1.50775 1.53145 1.53810 1.54488 1.54761 1.55439 1.56754 1.56945 1.57322 1.58123 1.59131 1.59390 1.60006 1.60499 1.61933 1.62431 1.63477 1.64870 1.65679 1.66552 1.67323 1.67678 1.68579 1.68831 1.70000 1.70576 1.70857 1.71792 1.72288 1.72607 1.73368 1.74837 1.75609 1.76217 1.77569 1.80472 1.81465 1.81646 1.83036 1.83879 1.84080 1.85173 1.85916 1.86461 1.87359 1.88042 1.88911 1.89229 1.90194 1.90343 1.91456 1.91854 1.92243 1.92517 1.93732 1.94543 1.96868 1.97209 1.98124 1.98932 1.99895 2.01049 2.01360 2.02402 2.04638 2.05504 2.06331 2.06534 2.07365 2.08031 2.09249 2.10026 2.10451 2.12143 2.12953 2.13842 2.15498 2.15786 2.16503 2.16782 2.17303 2.18381 2.18410 2.18697 2.19398 2.20413 2.21028 2.21267 2.22216 2.23074 2.23899 2.26722 2.27894 2.28697 2.29584 2.30051 2.31375 2.32014 2.32357 2.32578 2.33031 2.34203 2.34699 2.35385 2.36108 2.36247 2.37329 2.37744 2.39329 2.39577 2.39969 2.40691 2.41142 2.42867 2.43399 2.43958 2.44956 2.45664 2.47650 2.48248 2.50673 2.52760 2.53980 2.54668 2.54916 2.56514 2.57904 2.58396 2.59498 2.61837 2.62885 2.64595 2.67080 2.68819 2.70191 2.71096 2.71959 2.72922 2.73407 2.74402 2.75353 2.77558 2.77841 2.78932 2.79678 2.81447 2.83538 2.85372 2.86939 2.87112 2.87836 2.89225 2.90240 2.92393 2.93383 2.94011 2.95005 2.95488 2.96700 2.97368 2.97586 2.98865 3.00431 3.00661 3.01153 3.02313 3.03598 3.04137 3.04812 3.05627 3.06131 3.07208 3.07432 3.07741 3.09437 3.10982 3.12292 3.13055 3.13375 3.14704 3.15587 3.16543 3.17382 3.19011 3.19287 3.20043 3.20508 3.20635 3.21018 3.21702 3.21971 3.22559 3.23500 3.23994 3.24249 3.25048 3.25256 3.25625 3.27629 3.27931 3.29265 3.29570 3.30564 3.30991 3.31703 3.32415 3.32970 3.36033 3.36120 3.36901 3.37652 3.37907 3.38880 3.40165 3.41371 3.41783 3.42375 3.43388 3.44558 3.45354 3.47116 3.47673 3.48082 3.49490 3.49904 3.50913 3.51038 3.52274 3.53201 3.53907 3.54308 3.55464 3.55733 3.56131 3.57112 3.59084 3.59315 3.59741 3.61786 3.62581 3.62756 3.65233 3.66119 3.66927 3.67123 3.67819 3.68202 3.69487 3.71111 3.71869 3.72264 3.74120 3.75174 3.75506 3.76430 3.77995 3.79082 3.81419 3.81606 3.82085 3.83566 3.84368 3.84847 3.86476 3.86731 3.87974 3.88940 3.90044 3.91526 3.91816 3.92713 3.94034 3.95026 3.96891 3.97981 3.98632 3.99317 4.00631 4.03805 4.04661 4.05770 4.06227 4.06576 4.07471 4.09446 4.10944 4.12130 4.13034 4.13754 4.14067 4.14627 4.15786 4.16924 4.18225 4.18687 4.20056 4.21181 4.22098 4.23510 4.24650 4.25342 4.25956 4.26695 4.27113 4.27403 4.27837 4.28554 4.29485 4.32384 4.33627 4.34710 4.35294 4.36814 4.37579 4.38378 4.40060 4.41147 4.42697 4.42956 4.44573 4.45323 4.46274 4.48611 4.50176 4.51754 4.53047 4.55102 4.55541 4.57278 4.59869 4.60367 4.61258 4.62207 4.65317 4.69555 4.70503 4.70779 4.72455 4.75134 4.76860 4.77893 4.78910 4.79930 4.81138 4.81999 4.83933 4.85192 4.85980 4.87094 4.87872 4.88314 4.88876 4.91565 4.92109 4.93772 4.94710 4.96984 4.97821 4.98278 5.00469 5.01979 5.03438 5.05027 5.06767 5.07098 5.08310 5.09145 5.12422 5.15058 5.18172 5.19248 5.20713 5.24052 5.25576 5.27459 5.28725 5.30218 5.31815 5.33475 5.35823 5.37011 5.38117 5.40983 5.41542 5.43539 5.45030 5.48520 5.49929 5.51239 5.54159 5.54579 5.57119 5.57689 5.60671 5.62115 5.63747 5.64092 5.66834 5.67848 5.73537 5.74380 5.76790 5.77201 5.82232 5.83341 5.84652 5.86453 5.95973 5.99363 6.01146 6.02584 6.05341 6.14529 6.23378 6.39235 6.50552 7.11975 8.12010 8.14464 8.16232 8.17275 8.18803 8.19856 8.21330 8.22223 8.23461 8.33088 8.34732 8.36918 8.39242 8.40088 8.47176 10.81610 10.84056 10.85310 10.90660 10.95924 10.97054 11.45465 11.48718 11.49894 15.62358 22.43486 22.82834 22.87386 23.13678 23.19041 23.24563 23.32428 23.45262 23.50183 23.61665 23.65757 26.13642 26.22726 26.37515 32.46722 33.14696 33.38751 34.86756 34.88130 35.06967 43.05296 119.80646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C H H H H N N N H H C C C C C C H H B H H I Cl Cl Cl 0.143261 0.122227 -0.083992 -0.126655 -0.078088 0.096920 0.094149 0.084932 0.109269 -0.035642 -0.228461 0.088353 0.095103 0.124012 0.130000 -0.022200 -0.042423 -0.071689 -0.061000 0.063424 0.118653 0.118756 -0.274081 0.008806 0.001041 -0.260676 -0.021581 -0.040116 -0.052302 -0.00000 0.9803 6.6974 -2.1814 7.1116 -133.7957 -151.3787 -153.8548 22.5511 -6.3636 4.8277 12.5474 -5.0357 -7.5117 22.5511 -6.3636 4.8277 125.8389 -51.0001 -5.5943 52.8179 31.9067 -5.7497 25.7230 -24.1533 -7.1582 -10.4685 -6613.3582 -2675.8700 -1386.8912 7.3537 -46.5547 -43.5907 -1.9029 -10.3172 6.9538 -1507.6451 -1333.1879 -667.0625 23.3497 -28.0258 -32.2307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-2292.7629806 RMSD=9.969e-09 Dipole=-0.0801466,-2.631253,-0.9478069 Quadrupole=5.1957111,1.3389653,-6.5346765,17.5000326,5.0476667,-3.8745847 PG=C01 [X(C11H10B1Cl3I1N3)] 0 -0.1197625585 -0.7567347372 0.7636283901 0 -0.5570419674 -2.4492037589 -0.5849159639 0 -1.5801111442 -3.4481359039 -1.0123592413 0 -2.8754119808 -2.8354711832 -0.4168885076 0 -2.4341048254 -1.9356812732 0.761175692 0 -1.6171903098 -3.5707635733 -2.1018781567 0 -1.3456235353 -4.4305116949 -0.5727413458 0 -3.5945482958 -3.6008504631 -0.100388933 0 -2.4608517478 -2.448628695 1.7339244376 0 -1.0540541077 -1.6503528928 0.4032127541 0 0.6623992655 -2.1302714907 -0.8802588544 0 0.9160075206 -1.0834421136 -0.0345837651 0 -3.3668733312 -2.2129466228 -1.178523205 0 -2.99889885 -0.9970201159 0.841319415 0 2.1711517057 -0.4279495811 -0.0722448295 0 2.4131907006 0.5800165621 -1.0114837879 0 3.1783454446 -0.7697076335 0.83559564 0 3.6397869817 1.2360814523 -1.0507441848 0 4.4095510876 -0.123724137 0.8133766799 0 4.6236422115 0.8749810616 -0.1339821556 0 3.818109051 2.0224706606 -1.7828419202 0 5.1860736264 -0.3936588649 1.5276580796 0 -0.2277925574 0.4032903277 1.8521535725 0 0.8413641096 0.9490209326 2.0237538438 0 -0.7564379732 -0.0345059442 2.8564696622 0 -1.6780704692 1.9038528463 0.8991050643 0 1.1751824501 1.0183374156 -2.1308648953 0 2.8870356153 -2.0068175629 2.0084251135 0 6.1542538834 1.6880819434 -0.1716372187