Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 77 77 319 (5D, 7F) def2SVP 81 81 C1[X(C11H11BCl3N3)] C1[X(C11H11BCl3N3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput IOP(1/8=4) 291.3078 0 1 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.6191,.0236,1.0593;2.7593,.0585,-.8622;4.11,.1222,-1.4978;5.0299,-.2635,-.3116;4.2348,.0674,.9742;4.2049,-.551,-2.3591;4.3028,1.1468,-1.8532;5.9972,.2539,-.342;4.4681,1.0672,1.3768;2.8735,.029,.4919;1.5285,.0565,-1.2587;.8231,.0319,-.0781;5.2326,-1.3441,-.343;4.3873,-.6653,1.7786;-.5824,.011,-.0887;-1.318,1.2029,-.0811;-1.2838,-1.2014,-.086;-2.7096,1.1963,-.0819;-2.675,-1.2343,-.0862;-3.3714,-.0286,-.0837;-3.2655,2.1329,-.0769;-3.2041,-2.1863,-.0848;1.2226,.0115,2.5067;2.0441,.5691,3.1443;.1857,.5599,2.635;-.4032,-2.6904,-.0821;-.4799,2.7162,-.069;-5.1073,-.0535,-.0833;1.1261,-1.1042,2.8787; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_H.log chk=4tay_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput IOP(1/8=4) 1/8=4,18=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 1/8=4,18=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 1/8=4,18=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 35 35 35 1 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 34.9688527 34.9688527 34.9688527 1.0078250 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 3 3 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 26 20 21 20 22 28 24 25 29 1.3768 1.3883 1.5007 1.4941 1.3592 1.2932 1.5499 1.0973 1.1015 1.5476 1.0974 1.0999 1.1027 1.4447 1.0987 1.3754 1.4057 1.4007 1.4007 1.3916 1.7299 1.3916 1.7299 1.3923 1.0891 1.3923 1.0891 1.736 1.18 1.18 1.18 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 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 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 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 26 26 20 21 21 20 22 22 19 28 28 24 25 29 25 29 29 100.6457 129.66 129.6943 110.4146 136.8933 112.6661 101.5567 112.7022 109.5811 113.3766 111.9925 107.5983 106.125 112.6219 109.39 112.0316 109.1785 107.4525 112.8584 101.5991 113.2244 110.2027 107.9379 110.9464 109.5181 136.1402 114.2776 103.0033 114.1594 125.4043 120.4355 120.8197 120.9022 118.2707 121.4057 119.3436 119.2507 121.4005 119.3506 119.2489 118.653 120.4161 120.9303 118.6591 120.4138 120.9268 121.6089 119.2004 119.1907 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 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 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 15 26 26 16 16 21 21 17 17 22 22 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 17 17 17 17 18 18 18 18 19 19 19 19 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 19 19 19 19 20 20 20 20 20 20 20 20 2 5 2 5 11 15 11 15 24 25 29 24 25 29 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 26 19 26 20 21 20 21 20 22 20 22 19 28 19 28 18 28 18 28 0.8458 177.643 -179.1796 -2.3824 -0.6732 179.0001 179.3522 -0.9745 30.3664 150.3664 -89.6336 -149.6661 -29.6661 90.3339 14.8289 136.4663 -103.7542 -167.2395 -45.6021 74.1774 177.6528 0.0867 -0.8156 -178.3817 -177.546 0.3532 -23.2971 -146.2194 94.3667 -144.4647 92.6131 -26.8008 93.5432 -29.379 -148.7929 -94.6325 23.3443 142.3701 28.6615 146.6384 -94.3359 147.5629 -94.4602 24.5656 168.3276 -14.9841 -71.7993 104.889 47.6898 -135.6219 0.228 -179.4633 90.4043 -88.5898 -89.9414 91.0646 -179.5408 0.4023 -0.5208 179.4222 179.5085 -0.4838 0.4895 -179.5028 0.3147 -179.9432 -179.6284 0.1137 -0.2533 179.9503 179.739 -0.0574 -0.066 179.9439 -179.8067 0.2032 0.0359 -179.9741 179.8312 -0.1788 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 337 A 319 A 563 337 1670.2260074921 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 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00332 0.00489 0.00994 0.01278 0.01427 0.01708 0.01712 0.01944 0.02105 0.02135 0.02177 0.02191 0.02194 0.02194 0.02198 0.02407 0.03241 0.03417 0.04649 0.05129 0.05155 0.05716 0.05941 0.06208 0.07283 0.07467 0.07992 0.08180 0.08579 0.09215 0.10892 0.12437 0.14911 0.15573 0.15999 0.16002 0.21387 0.21794 0.23426 0.23459 0.23729 0.24290 0.24984 0.24998 0.25014 0.25215 0.25398 0.25813 0.26121 0.26234 0.26638 0.27098 0.27989 0.31222 0.31875 0.32452 0.32509 0.33079 0.33389 0.33512 0.33672 0.33710 0.33922 0.33978 0.34218 0.34915 0.34916 0.37824 0.42306 0.42340 0.42637 0.44726 0.45915 0.46387 0.46938 0.47026 0.47801 0.49679 0.55741 0.70943 -3.44750690e-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 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 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 2.54371 2.55280 2.99928 2.82173 2.58028 2.44319 2.93299 2.07341 2.08146 2.92457 2.07314 2.07837 2.07962 2.74016 2.07374 2.59670 2.67300 2.64212 2.64229 2.62892 3.26690 2.62869 3.26706 2.63140 2.05800 2.63154 2.05802 3.27842 2.32958 2.31247 2.32923 1.77490 2.22791 2.28036 1.92719 2.41201 1.94380 1.77224 1.96664 1.91330 1.97787 1.95505 1.87837 1.85702 1.96295 1.90821 1.95367 1.90619 1.87532 1.97524 1.77099 1.98903 1.91130 1.88813 1.92616 1.91581 2.37404 1.99317 1.79072 1.99953 2.19091 2.09268 2.10373 2.10412 2.07530 2.11231 2.08568 2.08518 2.11241 2.08543 2.08533 2.07160 2.10078 2.11078 2.07154 2.10089 2.11074 2.12320 2.08011 2.07987 1.84191 1.91848 1.85046 1.96372 1.90867 1.97266 0.00484 3.12501 -3.13142 -0.01125 -0.00313 3.12639 3.13289 -0.02077 1.09766 -3.06386 -0.92628 -2.03705 0.08462 2.22220 0.26229 2.38380 -1.80803 -2.90274 -0.78123 1.31012 3.11949 -0.00580 -0.00533 -3.13061 -3.11495 0.00306 -0.40756 -2.55254 1.64897 -2.52124 1.61697 -0.46471 1.63259 -0.51238 -2.59406 -1.64225 0.40376 2.47372 0.50854 2.55455 -1.65867 2.58307 -1.65411 0.41586 2.90941 -0.25428 -1.28183 1.83767 0.79486 -2.36883 0.00012 -3.13014 1.56829 -1.56398 -1.58597 1.56495 -3.13852 -0.00284 -0.00610 3.12958 3.13857 0.00396 0.00615 -3.12846 0.00308 3.13775 -3.13259 0.00207 -0.00318 -3.13756 3.13143 -0.00295 -0.00002 3.14080 -3.13464 0.00618 0.00007 -3.14075 3.13440 -0.00642 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 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0.00003 -0.00008 0.00000 -0.00011 -0.00004 0.00000 0.00006 0.00007 0.00008 0.00006 0.00007 0.00008 0.00006 0.00008 0.00008 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00014 -0.00004 0.00011 -0.00001 0.00013 -0.00003 0.00012 -0.00001 0.00003 0.00029 0.00030 0.00025 0.00025 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 -0.00006 0.00003 -0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00007 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 2.54372 2.55279 2.99924 2.82173 2.58027 2.44320 2.93299 2.07341 2.08146 2.92458 2.07314 2.07836 2.07961 2.74016 2.07374 2.59669 2.67301 2.64211 2.64229 2.62892 3.26690 2.62869 3.26707 2.63140 2.05800 2.63154 2.05802 3.27841 2.32960 2.31247 2.32925 1.77489 2.22787 2.28040 1.92719 2.41201 1.94380 1.77224 1.96663 1.91331 1.97786 1.95504 1.87838 1.85703 1.96293 1.90822 1.95367 1.90620 1.87532 1.97526 1.77100 1.98903 1.91130 1.88812 1.92615 1.91581 2.37402 1.99319 1.79072 1.99954 2.19090 2.09268 2.10372 2.10413 2.07530 2.11231 2.08568 2.08519 2.11240 2.08544 2.08532 2.07160 2.10078 2.11078 2.07154 2.10088 2.11074 2.12320 2.08012 2.07987 1.84186 1.91856 1.85043 1.96380 1.90862 1.97262 0.00483 3.12515 -3.13140 -0.01109 -0.00312 3.12636 3.13287 -0.02083 1.09687 -3.06454 -0.92697 -2.03781 0.08398 2.22154 0.26230 2.38381 -1.80802 -2.90269 -0.78118 1.31017 3.11952 -0.00587 -0.00533 -3.13072 -3.11498 0.00307 -0.40751 -2.55247 1.64904 -2.52118 1.61704 -0.46464 1.63266 -0.51230 -2.59398 -1.64236 0.40366 2.47361 0.50841 2.55443 -1.65881 2.58293 -1.65423 0.41572 2.90937 -0.25417 -1.28184 1.83780 0.79484 -2.36871 0.00011 -3.13011 1.56858 -1.56368 -1.58572 1.56520 -3.13855 -0.00285 -0.00614 3.12956 3.13859 0.00390 0.00619 -3.12851 0.00310 3.13778 -3.13259 0.00208 -0.00320 -3.13759 3.13150 -0.00289 -0.00002 3.14080 -3.13465 0.00617 0.00006 -3.14076 3.13441 -0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001655 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.883092e-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 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 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 26 20 21 20 22 28 24 25 29 1.3461 1.3509 1.5872 1.4932 1.3654 1.2929 1.5521 1.0972 1.1015 1.5476 1.0971 1.0998 1.1005 1.45 1.0974 1.3741 1.4145 1.3981 1.3982 1.3912 1.7288 1.391 1.7289 1.3925 1.089 1.3926 1.0891 1.7349 1.2328 1.2237 1.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 26 26 20 21 21 20 22 22 19 28 28 24 25 29 25 29 29 101.6941 127.65 130.655 110.42 138.1978 111.3716 101.5417 112.6799 109.6242 113.3235 112.0159 107.6229 106.3996 112.4688 109.3324 111.9372 109.2167 107.4478 113.1729 101.4703 113.9632 109.5094 108.1819 110.3609 109.7678 136.0223 114.2005 102.6008 114.5647 125.5301 119.9016 120.5349 120.5572 118.9058 121.0263 119.5006 119.4722 121.032 119.4863 119.4805 118.6941 120.366 120.9387 118.6902 120.3719 120.9366 121.6506 119.1818 119.1676 105.5337 109.9207 106.0238 112.5126 109.3589 113.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 26 26 16 16 21 21 17 17 22 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 17 17 17 17 18 18 18 18 19 19 19 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 19 19 19 19 20 20 20 20 20 20 20 2 5 2 5 11 15 11 15 24 25 29 24 25 29 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 26 19 26 20 21 20 21 20 22 20 22 19 28 19 28 18 28 18 0.277 179.0499 -179.4173 -0.6445 -0.1794 179.1289 179.5016 -1.1901 62.8911 -175.5464 -53.0717 -116.7144 4.8481 127.3228 15.0278 136.5816 -103.5927 -166.3149 -44.7611 75.0646 178.7338 -0.332 -0.3052 -179.371 -178.4733 0.1755 -23.3516 -146.2495 94.4788 -144.4565 92.6455 -26.6262 93.5407 -29.3572 -148.6289 -94.0942 23.1335 141.7338 29.1371 146.3648 -95.035 147.9989 -94.7734 23.8269 166.697 -14.5691 -73.4434 105.2905 45.5423 -135.7238 0.0066 -179.344 89.8563 -89.6093 -90.8694 89.665 -179.8237 -0.1627 -0.3495 179.3116 179.8266 0.2267 0.3524 -179.2475 0.1767 179.7798 -179.4844 0.1186 -0.1825 -179.769 179.4175 -0.1691 -0.0011 179.9546 -179.6018 0.3539 0.0039 -179.9517 179.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0231166911 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 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.6191,.0236,1.0593;2.7593,.0585,-.8622;4.11,.1222,-1.4978;5.0299,-.2635,-.3116;4.2348,.0675,.9742;4.2049,-.551,-2.3591;4.3028,1.1469,-1.8532;5.9972,.2539,-.342;4.4681,1.0672,1.3768;2.8735,.029,.4919;1.5285,.0565,-1.2587;.8231,.0319,-.0781;5.2326,-1.3441,-.343;4.3873,-.6653,1.7786;-.5824,.011,-.0887;-1.318,1.2029,-.0811;-1.2838,-1.2014,-.086;-2.7096,1.1963,-.0819;-2.675,-1.2343,-.0862;-3.3714,-.0286,-.0837;-3.2655,2.1329,-.0769;-3.2041,-2.1863,-.0848;1.2226,.0115,2.5067;2.0441,.5691,3.1443;.1857,.5599,2.635;-.4032,-2.6904,-.0821;-.4799,2.7162,-.069;-5.1073,-.0535,-.0833;1.1261,-1.1042,2.8787; 0.000000 2.234626 0.000000 3.571149 1.494087 0.000000 3.687190 2.358451 1.549891 0.000000 2.617417 2.355715 2.475796 1.547596 0.000000 4.324616 2.168395 1.097330 2.226188 3.390398 0.000000 4.116604 2.132799 1.101540 2.212294 3.027202 1.774383 0.000000 4.602664 3.285196 2.216945 1.097381 2.207584 2.815881 2.439684 0.000000 3.050659 2.991701 3.047057 2.221910 1.102718 4.079840 3.235159 2.440070 0.000000 1.376778 1.359250 2.344486 2.319740 1.444672 3.199629 2.965110 3.240899 2.098421 0.000000 2.319988 1.293163 2.593405 3.641358 3.508567 2.956909 3.039611 4.566059 4.075350 2.207838 0.000000 1.388336 2.089135 3.581510 4.223623 3.570462 4.120588 4.062270 5.185580 4.058868 2.128194 1.375426 0.000000 4.110332 2.890328 2.178068 1.099935 2.173324 2.397935 3.057797 1.771476 3.058856 2.854481 4.064608 4.626844 0.000000 2.941943 3.185606 3.381146 2.223367 1.098748 4.143373 4.059685 2.816692 1.780323 2.104578 4.233109 4.078890 2.382582 0.000000 2.482929 3.430466 4.900696 5.623478 4.933416 5.328146 5.316873 6.589005 5.363872 3.504453 2.413879 1.405744 5.976294 5.351899 0.000000 3.364218 4.306347 5.712975 6.519163 5.765103 6.226394 5.893788 7.381133 5.968480 4.390370 3.286840 2.440399 7.033273 6.284874 1.400667 0.000000 3.352526 4.305462 5.730466 6.386998 5.760980 5.976277 6.312492 7.429450 6.353797 4.373955 3.296429 2.441390 6.523077 5.993828 1.400659 2.404607 0.000000 4.627685 5.640311 7.047377 7.879345 7.114378 7.486604 7.232830 8.761549 7.325569 5.732658 4.543710 3.719665 8.342746 7.569264 2.435151 1.391633 2.789643 0.000000 4.618885 5.639669 7.061806 7.769132 7.110862 7.277791 7.581691 8.802716 7.645991 5.719846 4.550840 3.720258 7.912606 7.326535 2.435064 2.789518 1.391611 2.430812 0.000000 5.120014 6.180586 7.615342 8.407683 7.680006 7.927814 7.962783 9.376428 8.049326 6.271673 5.039479 4.194949 8.707884 8.004475 2.789246 2.394406 2.394476 1.392274 1.392289 0.000000 5.440498 6.420152 7.775562 8.637770 7.850131 8.259438 7.836215 9.455068 7.940831 6.514373 5.356294 4.596782 9.185764 8.356910 3.420716 2.158118 3.878750 1.089111 3.418521 2.164111 0.000000 5.427328 6.419158 7.798777 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2.364365 2.482012 1.547617 0.000000 4.300945 2.167235 1.097201 2.227382 3.395082 0.000000 4.100833 2.132507 1.101460 2.214460 3.033706 1.774493 0.000000 4.573440 3.284492 2.216742 1.097057 2.206180 2.815105 2.439375 0.000000 3.026544 2.993312 3.050649 2.224089 1.100485 4.082756 3.240446 2.444414 0.000000 1.346076 1.365426 2.348771 2.321684 1.450029 3.204526 2.968359 3.241405 2.092721 0.000000 2.292696 1.292879 2.603725 3.641550 3.506145 2.970386 3.057699 4.568546 4.068232 2.196032 0.000000 1.350882 2.082036 3.574713 4.197265 3.538440 4.119205 4.065841 5.161001 4.022867 2.091394 1.374115 0.000000 4.077215 2.891446 2.179161 1.099825 2.173753 2.397475 3.058427 1.771072 3.061412 2.859142 4.061676 4.597114 0.000000 2.903076 3.188095 3.388116 2.231343 1.097376 4.149717 4.067158 2.827625 1.780157 2.100975 4.216377 4.025722 2.392970 0.000000 2.458968 3.430070 4.904408 5.605523 4.906781 5.337097 5.333867 6.574030 5.333266 3.475404 2.413888 1.414489 5.951897 5.297471 0.000000 3.334600 4.303581 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7.779918 8.421085 7.808168 7.901609 8.396686 9.487632 8.424014 6.463128 5.345838 4.597955 8.434237 7.898761 3.414482 3.880402 2.157071 3.419244 1.089055 2.164378 4.320109 0.000000 1.587151 3.764747 4.978064 4.746337 3.368318 5.777996 5.504067 5.558555 3.570561 2.634574 3.841887 2.671638 5.097487 3.259174 3.207451 3.840978 3.853346 4.872281 4.882114 5.299536 5.603454 5.618576 0.000000 2.255372 4.173054 5.224845 4.897716 3.407794 6.167282 5.549468 5.518411 3.214869 2.982934 4.409680 3.373547 5.439772 3.404192 3.978112 4.288160 4.855791 5.349666 5.818899 6.013031 5.896631 6.639263 1.232759 0.000000 2.310845 4.499887 5.858464 5.819181 4.524589 6.576586 6.374952 6.685707 4.746576 3.590608 4.235729 2.888393 6.129881 4.436337 2.838643 3.313362 3.272468 4.072710 4.039204 4.370372 4.803078 4.752448 1.223707 2.042632 0.000000 3.556142 4.240153 5.470818 5.906952 5.459189 5.532338 6.303080 7.002221 6.284242 4.268606 3.533714 2.982167 5.742231 5.463634 2.706239 4.000288 1.728855 4.520070 2.700181 3.988039 5.609075 2.849163 4.130717 5.306656 3.845867 0.000000 3.559869 4.268442 5.482506 6.261059 5.476773 6.184760 5.379605 6.932259 5.372272 4.295103 3.551870 2.981880 7.001536 6.147889 2.706280 1.728768 4.000361 2.700092 4.520096 3.987934 2.848927 5.609114 4.106175 4.065407 3.925009 5.403773 0.000000 6.801521 7.892251 9.320283 10.112993 9.365079 9.596945 9.660920 11.087566 9.711138 7.964236 6.724248 5.929829 10.384176 9.624160 4.515348 3.990838 3.990618 2.702683 2.702551 1.734863 2.857867 2.857581 6.857767 7.528795 5.816313 5.393594 5.393645 0.000000 2.262364 4.161808 5.191239 4.653383 3.293678 5.915669 5.872569 5.459274 3.668711 2.929600 4.449976 3.436280 4.780509 2.792166 4.081219 4.924480 4.447840 5.909776 5.514935 6.146656 6.709494 6.082963 1.232573 2.011539 2.048561 4.255604 5.305424 7.668267 0.000000 C11H11BCl3N3 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 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.6058,.0589,.9954;2.7402,.0426,-.9104;4.0987,.0721,-1.5297;5,-.2877,-.3184;4.1982,.09,.9503;4.1969,-.6292,-2.3677;4.308,1.0828,-1.9143;5.9726,.2185,-.3545;4.429,1.0991,1.3238;2.8371,.0578,.4515;1.5059,.0273,-1.2949;.8208,.0376,-.1037;5.1918,-1.3707,-.3164;4.3176,-.6179,1.7802;-.5934,.0118,-.1035;-1.3256,1.203,-.1081;-1.2822,-1.2048,-.0874;-2.7166,1.1896,-.1042;-2.6728,-1.2416,-.0834;-3.3734,-.0382,-.0919;-3.2762,2.1239,-.1042;-3.1984,-2.1953,-.067;1.2268,.087,2.5364;1.665,1.1566,2.9648;.0141,-.0094,2.6693;-.3919,-2.6866,-.0618;-.4895,2.7161,-.1099;-5.108,-.0696,-.0857;1.8442,-.8449,3.0557; 0.6321223 0.1907186 0.1658089 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 29 MxSgA2= 29. 1 1.57584526e+00 -1.55502419e-02 -1.65688472e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 17 17 17 1 0.015517426 -0.000364446 -0.066752757 0.000542742 -0.000338615 -0.007179438 0.000139876 -0.000030993 -0.000574857 -0.000194084 -0.000146036 -0.000129942 0.005228795 -0.000407060 0.003268732 -0.000052130 0.000058698 0.000026625 -0.000044302 -0.000013694 -0.000006325 -0.000249082 -0.000017033 0.000115116 -0.001338064 -0.000890187 -0.000604565 -0.029556027 0.000966281 0.011358612 -0.001206877 -0.000415957 0.003816140 0.026395415 0.000050121 0.019400149 0.000017112 0.000038117 -0.000065992 -0.000769582 0.000841432 -0.000587614 -0.007617444 0.000000972 0.001129793 0.001193028 0.000767261 -0.000420257 0.001396996 -0.000250123 0.000021936 0.000683874 -0.000371102 0.000012196 0.000351006 0.000455124 -0.000107215 -0.000446215 -0.000106432 -0.000005024 0.000167028 -0.000002522 0.000109560 0.000159514 0.000006176 0.000084731 -0.007631238 0.006276322 0.021864415 0.018169680 0.009010438 0.010056648 -0.020233454 0.007921195 0.000495346 0.000001827 0.000111282 -0.000041938 -0.000093228 -0.000379753 0.000021301 0.000534818 0.000009605 -0.000016408 -0.001067409 -0.022779073 0.004711031 0.066752757 0.010200762 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1994.39673751106 -1994.39673798958 -0.000000478517 -1994.39673802809 -0.000000038509 -1994.39673802956 -0.000000001479 -1994.39673802995 -0.000000000384 -1994.39673803000 -0.000000000052 -1994.39673802996 0.000000000045 -1994.39673803 7 1.985140339973e+03 -8.044609358472e+03 2.393800985345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572628598 LenY= 1572514588 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) PT8600S 2025-06-19T16:49:29.000 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 Cl Cl Cl H 0.442699 -0.002331 0.054277 -0.127288 0.162821 0.076882 0.079421 0.058695 0.078409 -0.332530 -0.045224 -0.253356 0.070127 0.088061 0.160271 0.043005 0.041386 0.006037 0.005565 0.042712 0.030869 0.030747 -0.371078 -0.085557 -0.069926 -0.041898 -0.041976 -0.073785 -0.027034 -0.00000 -101.69958 -101.69927 -101.69651 -14.55541 -14.53146 -14.49537 -10.39397 -10.39389 -10.39330 -10.39171 -10.38498 -10.38206 -10.37191 -10.34914 -10.34270 -10.34152 -10.34148 -9.60732 -9.60701 -9.60448 -7.36141 -7.36111 -7.35849 -7.35131 -7.35101 -7.35094 -7.35063 -7.34851 -7.34815 -6.76009 -1.21972 -1.08973 -1.03705 -0.99722 -0.99573 -0.97481 -0.93765 -0.92219 -0.85658 -0.85402 -0.84656 -0.77685 -0.73597 -0.72940 -0.71816 -0.70977 -0.65890 -0.64084 -0.62370 -0.61208 -0.58522 -0.57589 -0.56332 -0.56048 -0.54783 -0.54712 -0.54325 -0.53076 -0.50837 -0.49686 -0.49041 -0.48384 -0.46875 -0.46695 -0.46596 -0.42778 -0.41787 -0.41703 -0.40901 -0.40488 -0.40190 -0.39288 -0.38912 -0.35177 -0.34341 -0.33803 -0.32635 0.01539 0.02145 0.05629 0.06864 0.07614 0.11230 0.13528 0.13631 0.14563 0.15954 0.16948 0.17452 0.19301 0.20033 0.20212 0.20690 0.21269 0.21813 0.23611 0.24119 0.26635 0.27726 0.28276 0.28961 0.29943 0.31899 0.32776 0.34106 0.34380 0.34627 0.34846 0.35915 0.37920 0.38688 0.39488 0.40920 0.43717 0.44807 0.45184 0.46006 0.46777 0.49739 0.49865 0.50239 0.51412 0.51622 0.52437 0.54352 0.54581 0.55760 0.56792 0.57269 0.58868 0.59656 0.59838 0.61403 0.63848 0.64371 0.64918 0.65055 0.66384 0.67443 0.68307 0.68587 0.68977 0.69617 0.69895 0.70662 0.71122 0.71816 0.72497 0.73251 0.73472 0.73786 0.74179 0.74677 0.75271 0.75617 0.76664 0.78601 0.79084 0.79448 0.79704 0.81626 0.82935 0.83496 0.83830 0.84219 0.84612 0.85891 0.86131 0.86311 0.86365 0.87201 0.88278 0.89387 0.89726 0.91092 0.91964 0.92886 0.93513 0.93914 0.95021 0.96833 0.97440 0.97959 0.99613 1.00783 1.02682 1.03401 1.04798 1.08315 1.10010 1.12206 1.13151 1.13382 1.14776 1.17756 1.18756 1.19761 1.22192 1.25089 1.27083 1.27924 1.28998 1.30227 1.31594 1.31851 1.32540 1.34865 1.35275 1.36004 1.38046 1.38829 1.43491 1.43786 1.44851 1.46407 1.48411 1.51841 1.53556 1.56208 1.57495 1.58722 1.61472 1.62057 1.62305 1.62726 1.64018 1.64585 1.65617 1.66456 1.67582 1.70270 1.75655 1.77030 1.77202 1.79049 1.80191 1.80501 1.83160 1.84191 1.85034 1.85581 1.86738 1.88092 1.89191 1.89585 1.90199 1.91443 1.93493 1.95194 1.96656 1.97652 1.98376 2.00324 2.01049 2.04354 2.07757 2.09236 2.09610 2.09928 2.10238 2.12711 2.13067 2.14461 2.16417 2.17457 2.17889 2.22886 2.26325 2.27608 2.28810 2.29305 2.30462 2.32564 2.34189 2.35057 2.36375 2.37655 2.39916 2.42053 2.42654 2.43799 2.44825 2.50295 2.51993 2.52561 2.57424 2.58694 2.62128 2.63544 2.66940 2.67873 2.68467 2.68669 2.69534 2.70524 2.72626 2.74615 2.76493 2.83131 2.84143 2.85514 2.87490 2.88749 2.92234 2.92639 2.94579 2.94887 3.01195 3.02651 3.06773 3.09753 3.11513 3.17425 3.18772 3.23798 3.41001 3.44238 3.52867 3.59186 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 Cl Cl Cl H 0.351955 -0.003509 0.054526 -0.123751 0.169285 0.078348 0.080437 0.058882 0.078098 -0.312197 -0.047064 -0.233238 0.071113 0.086856 0.152571 0.050028 0.051008 0.002023 0.001898 0.045243 0.031024 0.031006 -0.284527 -0.068930 -0.085680 -0.040100 -0.039478 -0.072983 -0.082842 -0.00000 1.56101381e+00 -3.58939062e-02 -1.81299532e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9677 -0.0912 -4.6082 6.0816 -92.1878 -122.1266 -144.3998 0.1539 -6.4948 -0.5525 27.3836 -2.5552 -24.8284 0.1539 -6.4948 -0.5525 128.0288 -1.3090 -73.3085 -11.1581 2.0943 -20.2400 -11.4899 -2.3146 -11.8502 -0.5622 -5543.9096 -1400.6356 -974.3960 10.8528 -57.8450 0.0059 -4.5548 -101.1714 -5.5312 -1204.4096 -1158.8217 -392.6287 -2.9001 -15.6911 -4.3920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1994.396738 4.449E-9 3.554E-6 20.3878565,-1.8930264,-18.4948301,0.0895022,-4.715831,0.1446195 C01 [X(C11H11B1Cl3N3)] 1.5660666 0.0084027 -1.8089691 -0.000008552 -0.000009381 0.000010005 0.000006156 0.000001047 0.000000050 -0.000000179 -0.000000401 -0.000000822 -0.000000985 -0.000004637 -0.000000408 0.000001672 -0.000003352 -0.000000509 -0.000000183 -0.000001038 0.000000087 0.000001448 -0.000001062 0.000000244 -0.000000307 -0.000000513 -0.000000853 -0.000000472 -0.000001785 0.000001242 0.000002941 0.000010599 -0.000001084 -0.000004401 -0.000001298 0.000004116 0.000007600 0.000005754 -0.000005511 0.000000593 -0.000000322 -0.000000361 -0.000001643 -0.000001248 0.000000145 -0.000006678 -0.000000639 -0.000001156 0.000003704 0.000003196 0.000000737 0.000001262 0.000000884 0.000005347 -0.000000389 -0.000000368 -0.000000023 0.000000227 0.000000340 -0.000000886 -0.000001992 0.000002517 -0.000000605 0.000000762 0.000001552 -0.000000363 -0.000000799 0.000001256 -0.000000080 -0.000012436 -0.000005095 -0.000005735 0.000008478 0.000003327 -0.000004124 0.000003852 -0.000000715 0.000001859 -0.000001110 -0.000000984 -0.000001526 0.000000064 -0.000001072 -0.000000349 0.000000977 0.000001727 0.000000018 0.000000391 0.000001711 0.000000545 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.611,.0259,1.0129;2.7509,.0602,-.8894;4.1114,.0982,-1.5037;5.0063,-.3063,-.3019;4.2037,.038,.9758;4.2066,-.5773,-2.363;4.3298,1.1187,-1.8561;5.9829,.1931,-.3195;4.4412,1.0331,1.3813;2.8438,.032,.4725;1.5177,.0665,-1.2775;.8292,.045,-.0885;5.1896,-1.3903,-.3331;4.3151,-.6964,1.7835;-.5852,.0304,-.0929;-1.3081,1.2268,-.0623;-1.2836,-1.1807,-.1167;-2.6992,1.2243,-.0627;-2.6744,-1.2067,-.1177;-3.3656,.0019,-.0905;-3.2515,2.1625,-.0351;-3.2074,-2.1562,-.1325;1.2276,.0088,2.553;1.6729,1.0611,3.0157;.0139,-.0821,2.6795;-.4048,-2.6695,-.1349;-.4603,2.7327,-.0146;-5.1004,-.016,-.09;1.8362,-.9436,3.0446; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C11H11BCl3N3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.611,.0259,1.0129;2.7509,.0602,-.8894;4.1114,.0982,-1.5037;5.0063,-.3063,-.3019;4.2037,.038,.9758;4.2066,-.5773,-2.363;4.3297,1.1187,-1.8561;5.9829,.1931,-.3195;4.4412,1.0331,1.3813;2.8438,.032,.4725;1.5177,.0665,-1.2775;.8292,.045,-.0885;5.1896,-1.3903,-.3331;4.3151,-.6964,1.7835;-.5852,.0304,-.0929;-1.3081,1.2268,-.0623;-1.2836,-1.1807,-.1167;-2.6992,1.2243,-.0627;-2.6744,-1.2067,-.1177;-3.3656,.0019,-.0905;-3.2515,2.1625,-.0351;-3.2074,-2.1562,-.1325;1.2276,.0088,2.553;1.6729,1.0611,3.0157;.0139,-.0821,2.6795;-.4048,-2.6695,-.1349;-.4603,2.7327,-.0146;-5.1004,-.016,-.09;1.8362,-.9436,3.0446; 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 35 35 35 1 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 34.9688527 34.9688527 34.9688527 1.0078250 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 3 3 3 1 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 14.2400000 14.2400000 14.2400000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 26 20 21 20 22 28 24 25 29 1.3461 1.3509 1.5872 1.4932 1.3654 1.2929 1.5521 1.0972 1.1015 1.5476 1.0971 1.0998 1.1005 1.45 1.0974 1.3741 1.4145 1.3981 1.3982 1.3912 1.7288 1.391 1.7289 1.3925 1.089 1.3926 1.0891 1.7349 1.2328 1.2237 1.2326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 26 26 20 21 21 20 22 22 19 28 28 24 25 29 25 29 29 101.6941 127.65 130.655 110.42 138.1978 111.3716 101.5417 112.6799 109.6242 113.3235 112.0159 107.6229 106.3996 112.4688 109.3324 111.9372 109.2167 107.4478 113.1729 101.4703 113.9632 109.5094 108.1819 110.3609 109.7678 136.0223 114.2005 102.6008 114.5647 125.5301 119.9016 120.5349 120.5572 118.9058 121.0263 119.5006 119.4722 121.032 119.4863 119.4805 118.6941 120.366 120.9387 118.6902 120.3719 120.9366 121.6506 119.1818 119.1676 105.5337 109.9207 106.0238 112.5126 109.3589 113.0252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 26 26 16 16 21 21 17 17 22 22 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 17 17 17 17 18 18 18 18 19 19 19 19 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 19 19 19 19 20 20 20 20 20 20 20 20 2 5 2 5 11 15 11 15 24 25 29 24 25 29 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 26 19 26 20 21 20 21 20 22 20 22 19 28 19 28 18 28 18 28 0.277 179.0499 -179.4173 -0.6445 -0.1794 179.1289 179.5016 -1.1901 62.8911 -175.5464 -53.0717 -116.7144 4.8481 127.3228 15.0278 136.5816 -103.5927 -166.3149 -44.7611 75.0646 178.7338 -0.332 -0.3052 -179.371 -178.4733 0.1755 -23.3516 -146.2495 94.4788 -144.4565 92.6455 -26.6262 93.5407 -29.3572 -148.6289 -94.0942 23.1335 141.7338 29.1371 146.3648 -95.035 147.9989 -94.7734 23.8269 166.697 -14.5691 -73.4434 105.2905 45.5423 -135.7238 0.0066 -179.344 89.8563 -89.6093 -90.8694 89.665 -179.8237 -0.1627 -0.3495 179.3116 179.8266 0.2267 0.3524 -179.2475 0.1767 179.7798 -179.4844 0.1186 -0.1825 -179.769 179.4175 -0.1691 -0.0011 179.9546 -179.6018 0.3539 0.0039 -179.9517 179.588 -0.3676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00157 0.00418 0.00477 0.00852 0.00982 0.01172 0.01650 0.01807 0.01827 0.02142 0.02204 0.02434 0.02447 0.02861 0.03325 0.03363 0.03425 0.03704 0.03929 0.04052 0.04196 0.04468 0.04614 0.04776 0.05676 0.06240 0.06586 0.07059 0.07823 0.09076 0.09876 0.10315 0.10709 0.10839 0.11275 0.11325 0.14508 0.17069 0.17316 0.17449 0.17514 0.18078 0.18745 0.20589 0.20950 0.21140 0.21424 0.22130 0.22934 0.23193 0.23563 0.23635 0.24720 0.25617 0.27623 0.27973 0.28061 0.28778 0.31155 0.33508 0.34019 0.34159 0.34407 0.34535 0.34801 0.35165 0.35243 0.36095 0.37293 0.37358 0.41212 0.42853 0.45377 0.45438 0.47152 0.49926 0.50591 0.52418 0.53449 0.66239 Angle between quadratic step and forces= 69.75 degrees. 1 2 0.00029029 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.54371 2.55280 2.99928 2.82173 2.58028 2.44319 2.93299 2.07341 2.08146 2.92457 2.07314 2.07837 2.07962 2.74016 2.07374 2.59670 2.67300 2.64212 2.64229 2.62892 3.26690 2.62869 3.26706 2.63140 2.05800 2.63154 2.05802 3.27842 2.32958 2.31247 2.32923 1.77490 2.22791 2.28036 1.92719 2.41201 1.94380 1.77224 1.96664 1.91330 1.97787 1.95505 1.87837 1.85702 1.96295 1.90821 1.95367 1.90619 1.87532 1.97524 1.77099 1.98903 1.91130 1.88813 1.92616 1.91581 2.37404 1.99317 1.79072 1.99953 2.19091 2.09268 2.10373 2.10412 2.07530 2.11231 2.08568 2.08518 2.11241 2.08543 2.08533 2.07160 2.10078 2.11078 2.07154 2.10089 2.11074 2.12320 2.08011 2.07987 1.84191 1.91848 1.85046 1.96372 1.90867 1.97266 0.00484 3.12501 -3.13142 -0.01125 -0.00313 3.12639 3.13289 -0.02077 1.09766 -3.06386 -0.92628 -2.03705 0.08462 2.22220 0.26229 2.38380 -1.80803 -2.90274 -0.78123 1.31012 3.11949 -0.00580 -0.00533 -3.13061 -3.11495 0.00306 -0.40756 -2.55254 1.64897 -2.52124 1.61697 -0.46471 1.63259 -0.51238 -2.59406 -1.64225 0.40376 2.47372 0.50854 2.55455 -1.65867 2.58307 -1.65411 0.41586 2.90941 -0.25428 -1.28183 1.83767 0.79486 -2.36883 0.00012 -3.13014 1.56829 -1.56398 -1.58597 1.56495 -3.13852 -0.00284 -0.00610 3.12958 3.13857 0.00396 0.00615 -3.12846 0.00308 3.13775 -3.13259 0.00207 -0.00318 -3.13756 3.13143 -0.00295 -0.00002 3.14080 -3.13464 0.00618 0.00007 -3.14075 3.13440 -0.00642 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 0.00011 0.00002 0.00010 -0.00007 0.00001 -0.00004 0.00022 0.00013 0.00039 0.00004 -0.00005 -0.00014 -0.00023 -0.00069 -0.00062 -0.00054 -0.00047 -0.00039 -0.00031 0.00002 0.00001 0.00002 0.00010 0.00009 0.00010 0.00008 -0.00011 0.00002 -0.00017 -0.00008 0.00000 0.00007 0.00009 0.00011 0.00008 0.00010 0.00012 0.00009 0.00011 0.00013 -0.00016 -0.00013 -0.00015 -0.00019 -0.00016 -0.00018 -0.00019 -0.00016 -0.00019 -0.00011 0.00015 -0.00008 0.00019 -0.00010 0.00016 -0.00003 0.00006 0.00041 0.00043 0.00031 0.00033 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00007 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00007 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 0.00011 0.00002 0.00010 -0.00007 0.00001 -0.00004 0.00022 0.00013 0.00039 0.00004 -0.00005 -0.00014 -0.00023 -0.00069 -0.00062 -0.00054 -0.00047 -0.00039 -0.00031 0.00002 0.00001 0.00002 0.00010 0.00009 0.00010 0.00008 -0.00011 0.00002 -0.00017 -0.00008 0.00000 0.00007 0.00009 0.00011 0.00008 0.00010 0.00012 0.00009 0.00011 0.00013 -0.00016 -0.00013 -0.00015 -0.00019 -0.00016 -0.00018 -0.00019 -0.00016 -0.00019 -0.00011 0.00015 -0.00008 0.00019 -0.00010 0.00016 -0.00003 0.00006 0.00041 0.00043 0.00031 0.00033 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00007 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00007 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 2.54373 2.55279 2.99924 2.82173 2.58027 2.44320 2.93300 2.07341 2.08146 2.92459 2.07314 2.07836 2.07961 2.74015 2.07374 2.59669 2.67301 2.64212 2.64229 2.62892 3.26689 2.62869 3.26707 2.63140 2.05800 2.63154 2.05802 3.27841 2.32961 2.31244 2.32922 1.77489 2.22785 2.28043 1.92720 2.41201 1.94380 1.77224 1.96663 1.91332 1.97786 1.95504 1.87837 1.85704 1.96292 1.90822 1.95366 1.90621 1.87531 1.97526 1.77100 1.98903 1.91131 1.88812 1.92614 1.91581 2.37402 1.99319 1.79073 1.99954 2.19089 2.09269 2.10372 2.10412 2.07530 2.11230 2.08568 2.08519 2.11240 2.08544 2.08532 2.07160 2.10078 2.11078 2.07154 2.10089 2.11074 2.12320 2.08012 2.07987 1.84173 1.91859 1.85048 1.96382 1.90860 1.97267 0.00480 3.12523 -3.13129 -0.01086 -0.00309 3.12633 3.13276 -0.02100 1.09697 -3.06448 -0.92681 -2.03752 0.08422 2.22189 0.26230 2.38381 -1.80802 -2.90264 -0.78113 1.31022 3.11958 -0.00591 -0.00530 -3.13079 -3.11503 0.00306 -0.40749 -2.55244 1.64907 -2.52116 1.61707 -0.46460 1.63269 -0.51227 -2.59394 -1.64241 0.40362 2.47357 0.50835 2.55439 -1.65886 2.58288 -1.65427 0.41567 2.90930 -0.25413 -1.28191 1.83785 0.79476 -2.36867 0.00009 -3.13008 1.56870 -1.56355 -1.58566 1.56528 -3.13853 -0.00286 -0.00613 3.12955 3.13857 0.00389 0.00617 -3.12851 0.00311 3.13777 -3.13257 0.00209 -0.00319 -3.13758 3.13150 -0.00289 -0.00002 3.14080 -3.13464 0.00617 0.00006 -3.14076 3.13441 -0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001475 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.780152e-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 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 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 27 19 26 20 21 20 22 28 24 25 29 1.3461 1.3509 1.5872 1.4932 1.3654 1.2929 1.5521 1.0972 1.1015 1.5476 1.0971 1.0998 1.1005 1.45 1.0974 1.3741 1.4145 1.3981 1.3982 1.3912 1.7288 1.391 1.7289 1.3925 1.089 1.3926 1.0891 1.7349 1.2328 1.2237 1.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 26 26 20 21 21 20 22 22 19 28 28 24 25 29 25 29 29 101.6941 127.65 130.655 110.42 138.1978 111.3716 101.5417 112.6799 109.6242 113.3235 112.0159 107.6229 106.3996 112.4688 109.3324 111.9372 109.2167 107.4478 113.1729 101.4703 113.9632 109.5094 108.1819 110.3609 109.7678 136.0223 114.2005 102.6008 114.5647 125.5301 119.9016 120.5349 120.5572 118.9058 121.0263 119.5006 119.4722 121.032 119.4863 119.4805 118.6941 120.366 120.9387 118.6902 120.3719 120.9366 121.6506 119.1818 119.1676 105.5337 109.9207 106.0238 112.5126 109.3589 113.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 26 26 16 16 21 21 17 17 22 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 17 17 17 17 18 18 18 18 19 19 19 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 19 19 19 19 20 20 20 20 20 20 20 2 5 2 5 11 15 11 15 24 25 29 24 25 29 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 26 19 26 20 21 20 21 20 22 20 22 19 28 19 28 18 28 18 0.277 179.0499 -179.4173 -0.6445 -0.1794 179.1289 179.5016 -1.1901 62.8911 -175.5464 -53.0717 -116.7144 4.8481 127.3228 15.0278 136.5816 -103.5927 -166.3149 -44.7611 75.0646 178.7338 -0.332 -0.3052 -179.371 -178.4733 0.1755 -23.3516 -146.2495 94.4788 -144.4565 92.6455 -26.6262 93.5407 -29.3572 -148.6289 -94.0942 23.1335 141.7338 29.1371 146.3648 -95.035 147.9989 -94.7734 23.8269 166.697 -14.5691 -73.4434 105.2905 45.5423 -135.7238 0.0066 -179.344 89.8563 -89.6093 -90.8694 89.665 -179.8237 -0.1627 -0.3495 179.3116 179.8266 0.2267 0.3524 -179.2475 0.1767 179.7798 -179.4844 0.1186 -0.1825 -179.769 179.4175 -0.1691 -0.0011 179.9546 -179.6018 0.3539 0.0039 -179.9517 179.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 337 A 319 A 319 563 337 77 77 1671.2945163408 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 -0.0232212177 0.000000 2.218004 0.000000 3.548332 1.493195 0.000000 3.656051 2.359228 1.552072 0.000000 2.592999 2.364365 2.482012 1.547617 0.000000 4.300945 2.167235 1.097201 2.227382 3.395082 0.000000 4.100833 2.132507 1.101460 2.214460 3.033706 1.774493 0.000000 4.573440 3.284492 2.216742 1.097057 2.206180 2.815105 2.439375 0.000000 3.026544 2.993312 3.050649 2.224089 1.100485 4.082756 3.240446 2.444414 0.000000 1.346076 1.365426 2.348771 2.321684 1.450029 3.204526 2.968359 3.241405 2.092721 0.000000 2.292696 1.292879 2.603725 3.641550 3.506145 2.970386 3.057699 4.568546 4.068232 2.196032 0.000000 1.350882 2.082036 3.574713 4.197265 3.538440 4.119205 4.065841 5.161001 4.022867 2.091394 1.374115 0.000000 4.077215 2.891446 2.179161 1.099825 2.173753 2.397475 3.058427 1.771072 3.061412 2.859142 4.061676 4.597114 0.000000 2.903076 3.188095 3.388116 2.231343 1.097376 4.149717 4.067158 2.827625 1.780157 2.100975 4.216377 4.025722 2.392970 0.000000 2.458968 3.430070 4.904408 5.605523 4.906781 5.337097 5.333867 6.574030 5.333266 3.475404 2.413888 1.414489 5.951897 5.297471 0.000000 3.334600 4.303581 5.720303 6.502205 5.733328 6.241798 5.917279 7.368344 5.930905 4.353401 3.287546 2.442367 7.010180 6.223081 1.398148 0.000000 3.333266 4.291162 5.715329 6.353011 5.726193 5.962557 6.310470 7.397952 6.318058 4.342072 3.278730 2.442716 6.480190 5.932202 1.398238 2.408281 0.000000 4.601239 5.634106 7.051891 7.859680 7.080725 7.498554 7.254929 8.746894 7.287470 5.695062 4.538590 3.720346 8.315238 7.503275 2.428010 1.391162 2.791257 0.000000 4.600213 5.624448 7.047720 7.735408 7.074815 7.265377 7.582027 8.771996 7.608841 5.686250 4.532067 3.720524 7.869077 7.261405 2.428051 2.791362 1.391041 2.431711 0.000000 5.097505 6.168757 7.609967 8.380175 7.644122 7.927063 7.973878 9.353208 8.010924 6.234972 5.025900 4.194967 8.671131 7.936807 2.780485 2.394684 2.394596 1.392476 1.392550 0.000000 5.413635 6.417087 7.786534 8.623029 7.817653 8.279467 7.866426 9.446304 7.903091 6.476862 5.355562 4.597652 9.163162 8.290643 3.414394 2.157109 3.880287 1.089044 3.419260 2.164325 0.000000 5.412090 6.402099 7.779918 8.421085 7.808168 7.901609 8.396686 9.487632 8.424014 6.463128 5.345838 4.597955 8.434237 7.898761 3.414482 3.880402 2.157071 3.419244 1.089055 2.164378 4.320109 0.000000 1.587151 3.764747 4.978064 4.746337 3.368318 5.777996 5.504067 5.558555 3.570561 2.634574 3.841887 2.671638 5.097487 3.259174 3.207451 3.840978 3.853346 4.872281 4.882114 5.299536 5.603454 5.618576 0.000000 2.255372 4.173054 5.224845 4.897716 3.407794 6.167282 5.549468 5.518411 3.214869 2.982934 4.409680 3.373547 5.439772 3.404192 3.978112 4.288160 4.855791 5.349666 5.818899 6.013031 5.896631 6.639263 1.232759 0.000000 2.310845 4.499887 5.858464 5.819181 4.524589 6.576586 6.374952 6.685707 4.746576 3.590608 4.235729 2.888393 6.129881 4.436337 2.838643 3.313362 3.272468 4.072710 4.039204 4.370372 4.803078 4.752448 1.223707 2.042632 0.000000 3.556142 4.240153 5.470818 5.906952 5.459189 5.532338 6.303080 7.002221 6.284242 4.268606 3.533714 2.982167 5.742231 5.463634 2.706239 4.000288 1.728855 4.520070 2.700181 3.988039 5.609075 2.849163 4.130717 5.306656 3.845867 0.000000 3.559869 4.268442 5.482506 6.261059 5.476773 6.184760 5.379605 6.932259 5.372272 4.295103 3.551870 2.981880 7.001536 6.147889 2.706280 1.728768 4.000361 2.700092 4.520096 3.987934 2.848927 5.609114 4.106175 4.065407 3.925009 5.403773 0.000000 6.801521 7.892251 9.320283 10.112993 9.365079 9.596945 9.660920 11.087566 9.711138 7.964236 6.724248 5.929829 10.384176 9.624160 4.515348 3.990838 3.990618 2.702683 2.702551 1.734863 2.857867 2.857581 6.857767 7.528795 5.816313 5.393594 5.393645 0.000000 2.262364 4.161808 5.191239 4.653383 3.293678 5.915669 5.872569 5.459274 3.668711 2.929600 4.449976 3.436280 4.780509 2.792166 4.081219 4.924480 4.447840 5.909776 5.514935 6.146656 6.709494 6.082963 1.232573 2.011539 2.048561 4.255604 5.305424 7.668267 0.000000 C11H11BCl3N3 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 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.6058,.0589,.9954;2.7402,.0426,-.9104;4.0987,.0721,-1.5297;5,-.2877,-.3184;4.1982,.09,.9503;4.1969,-.6292,-2.3677;4.308,1.0828,-1.9143;5.9726,.2185,-.3545;4.429,1.0991,1.3238;2.8371,.0578,.4515;1.5059,.0273,-1.2949;.8208,.0376,-.1037;5.1918,-1.3707,-.3164;4.3176,-.6179,1.7802;-.5934,.0118,-.1035;-1.3256,1.203,-.1081;-1.2822,-1.2048,-.0874;-2.7166,1.1896,-.1042;-2.6728,-1.2416,-.0834;-3.3734,-.0382,-.0919;-3.2762,2.1239,-.1042;-3.1984,-2.1953,-.067;1.2268,.087,2.5364;1.665,1.1566,2.9648;.0141,-.0094,2.6693;-.3919,-2.6866,-.0618;-.4895,2.7161,-.1099;-5.108,-.0696,-.0857;1.8442,-.8449,3.0557; 0.6321223 0.1907186 0.1658089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1994.39673802997 -1994.39673803 1 1.985140339543e+03 -8.044609363834e+03 2.393800991138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572628598 LenY= 1572514588 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. 8706 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. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.07D-14 1.11D-09 XBig12= 1.04D+02 4.23D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.07D-14 1.11D-09 XBig12= 7.89D+00 5.58D-01. 87 vectors produced by pass 2 Test12= 2.07D-14 1.11D-09 XBig12= 2.25D-01 7.38D-02. 87 vectors produced by pass 3 Test12= 2.07D-14 1.11D-09 XBig12= 3.13D-03 1.03D-02. 87 vectors produced by pass 4 Test12= 2.07D-14 1.11D-09 XBig12= 2.62D-05 8.08D-04. 87 vectors produced by pass 5 Test12= 2.07D-14 1.11D-09 XBig12= 1.73D-07 6.47D-05. 86 vectors produced by pass 6 Test12= 2.07D-14 1.11D-09 XBig12= 9.66D-10 4.05D-06. 39 vectors produced by pass 7 Test12= 2.07D-14 1.11D-09 XBig12= 5.13D-12 2.20D-07. 3 vectors produced by pass 8 Test12= 2.07D-14 1.11D-09 XBig12= 2.39D-14 2.34D-08. 2 vectors produced by pass 9 Test12= 2.07D-14 1.11D-09 XBig12= 1.35D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 652 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.550 0.390 160.802 -0.602 0.327 129.713 234.229 0.772 199.848 1.644 0.090 155.042 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3438.500S 2025-06-19T16:54:23.000 -101.69958 -101.69927 -101.69651 -14.55541 -14.53146 -14.49537 -10.39397 -10.39389 -10.39330 -10.39171 -10.38498 -10.38206 -10.37191 -10.34914 -10.34270 -10.34152 -10.34148 -9.60732 -9.60701 -9.60448 -7.36141 -7.36111 -7.35849 -7.35131 -7.35101 -7.35094 -7.35063 -7.34851 -7.34815 -6.76009 -1.21972 -1.08973 -1.03705 -0.99722 -0.99573 -0.97481 -0.93765 -0.92219 -0.85658 -0.85402 -0.84656 -0.77685 -0.73597 -0.72940 -0.71816 -0.70977 -0.65890 -0.64084 -0.62370 -0.61208 -0.58522 -0.57589 -0.56332 -0.56048 -0.54783 -0.54712 -0.54325 -0.53076 -0.50837 -0.49686 -0.49041 -0.48384 -0.46875 -0.46695 -0.46596 -0.42778 -0.41787 -0.41703 -0.40901 -0.40488 -0.40190 -0.39288 -0.38912 -0.35177 -0.34341 -0.33803 -0.32635 0.01539 0.02145 0.05629 0.06864 0.07614 0.11230 0.13528 0.13631 0.14563 0.15954 0.16948 0.17452 0.19301 0.20033 0.20212 0.20690 0.21269 0.21813 0.23611 0.24119 0.26635 0.27726 0.28276 0.28961 0.29943 0.31899 0.32776 0.34106 0.34380 0.34627 0.34846 0.35915 0.37920 0.38688 0.39488 0.40920 0.43717 0.44807 0.45184 0.46006 0.46777 0.49739 0.49865 0.50239 0.51412 0.51622 0.52437 0.54352 0.54581 0.55760 0.56792 0.57269 0.58868 0.59656 0.59838 0.61403 0.63848 0.64371 0.64918 0.65055 0.66384 0.67443 0.68307 0.68587 0.68977 0.69617 0.69895 0.70662 0.71122 0.71816 0.72497 0.73251 0.73472 0.73786 0.74179 0.74677 0.75271 0.75617 0.76664 0.78601 0.79084 0.79448 0.79704 0.81626 0.82935 0.83496 0.83830 0.84219 0.84612 0.85891 0.86131 0.86311 0.86365 0.87201 0.88278 0.89387 0.89726 0.91092 0.91964 0.92886 0.93513 0.93914 0.95021 0.96833 0.97440 0.97959 0.99613 1.00783 1.02682 1.03401 1.04798 1.08315 1.10010 1.12206 1.13151 1.13382 1.14776 1.17756 1.18756 1.19761 1.22192 1.25089 1.27083 1.27924 1.28998 1.30227 1.31594 1.31851 1.32540 1.34865 1.35275 1.36004 1.38046 1.38829 1.43491 1.43786 1.44851 1.46407 1.48411 1.51841 1.53556 1.56208 1.57495 1.58722 1.61472 1.62057 1.62305 1.62726 1.64018 1.64585 1.65617 1.66456 1.67582 1.70270 1.75655 1.77030 1.77202 1.79049 1.80191 1.80501 1.83160 1.84191 1.85034 1.85581 1.86738 1.88092 1.89191 1.89585 1.90199 1.91443 1.93493 1.95194 1.96656 1.97652 1.98376 2.00324 2.01049 2.04354 2.07757 2.09236 2.09610 2.09928 2.10238 2.12711 2.13067 2.14461 2.16417 2.17457 2.17889 2.22886 2.26325 2.27608 2.28810 2.29305 2.30462 2.32564 2.34189 2.35057 2.36375 2.37655 2.39916 2.42053 2.42654 2.43799 2.44825 2.50295 2.51993 2.52561 2.57424 2.58694 2.62128 2.63544 2.66940 2.67873 2.68467 2.68669 2.69534 2.70524 2.72626 2.74615 2.76493 2.83131 2.84143 2.85514 2.87490 2.88749 2.92234 2.92639 2.94579 2.94887 3.01195 3.02651 3.06773 3.09753 3.11513 3.17425 3.18772 3.23798 3.41001 3.44238 3.52867 3.59186 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 Cl Cl Cl H 0.351955 -0.003509 0.054526 -0.123751 0.169284 0.078348 0.080437 0.058882 0.078098 -0.312197 -0.047064 -0.233238 0.071113 0.086856 0.152572 0.050027 0.051009 0.002023 0.001898 0.045242 0.031024 0.031006 -0.284527 -0.068930 -0.085680 -0.040100 -0.039478 -0.072983 -0.082842 -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 C C C C C N N N C C C C C C B Cl Cl Cl 0.351955 -0.003509 0.213311 0.006243 0.334238 -0.312197 -0.047064 -0.233238 0.152572 0.050027 0.051009 0.033047 0.032903 0.045242 -0.521979 -0.040100 -0.039478 -0.072983 0.00000 1.56101378e+00 -3.58940018e-02 -1.81299592e+00 2.37550299e+02 3.90345807e-01 1.60802480e+02 -6.01694825e-01 3.27448474e-01 1.29712754e+02 -0.0021 0.0015 0.0026 4.1490 5.3827 7.0702 28.2102 39.3528 40.3614 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 28.1939 39.3421 40.3492 72.7767 115.4211 126.7052 147.3358 167.1600 173.7185 193.6245 209.8342 213.1788 221.5230 259.8299 268.7578 369.9759 389.6170 392.0325 443.1147 529.9157 544.3973 556.0728 559.0121 577.5184 626.7148 633.6441 660.1070 704.6778 760.7038 776.3020 781.6204 844.4772 854.9478 864.6109 883.3790 894.9335 904.9143 907.5099 911.5688 940.1994 1025.2469 1058.7677 1090.4006 1093.1057 1115.1364 1138.2164 1144.6386 1171.9405 1190.7222 1204.0990 1206.4151 1217.9049 1238.0570 1242.2490 1313.7390 1321.4516 1333.4627 1353.8431 1372.5654 1436.6189 1444.5378 1460.3394 1478.6490 1497.9378 1517.4563 1534.4685 1575.1846 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.611,.0259,1.0129;2.7509,.0602,-.8894;4.1114,.0982,-1.5037;5.0063,-.3063,-.3019;4.2037,.038,.9758;4.2066,-.5773,-2.363;4.3298,1.1187,-1.8561;5.9829,.1931,-.3195;4.4412,1.0331,1.3813;2.8438,.032,.4725;1.5177,.0665,-1.2775;.8292,.045,-.0885;5.1896,-1.3903,-.3331;4.3151,-.6964,1.7835;-.5852,.0304,-.0929;-1.3081,1.2268,-.0623;-1.2836,-1.1807,-.1167;-2.6992,1.2243,-.0627;-2.6744,-1.2067,-.1177;-3.3656,.0019,-.0905;-3.2515,2.1625,-.0351;-3.2074,-2.1562,-.1325;1.2276,.0088,2.553;1.6729,1.0611,3.0157;.0139,-.0821,2.6795;-.4048,-2.6695,-.1349;-.4603,2.7327,-.0146;-5.1004,-.016,-.09;1.8362,-.9436,3.0446; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C11H11BCl3N3)] 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 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.611,.0259,1.0129;2.7509,.0602,-.8894;4.1114,.0982,-1.5037;5.0063,-.3063,-.3019;4.2037,.038,.9758;4.2066,-.5773,-2.363;4.3297,1.1187,-1.8561;5.9829,.1931,-.3195;4.4412,1.0331,1.3813;2.8438,.032,.4725;1.5177,.0665,-1.2775;.8292,.045,-.0885;5.1896,-1.3903,-.3331;4.3151,-.6964,1.7835;-.5852,.0304,-.0929;-1.3081,1.2268,-.0623;-1.2836,-1.1807,-.1167;-2.6992,1.2243,-.0627;-2.6744,-1.2067,-.1177;-3.3656,.0019,-.0905;-3.2515,2.1625,-.0351;-3.2074,-2.1562,-.1325;1.2276,.0088,2.553;1.6729,1.0611,3.0157;.0139,-.0821,2.6795;-.4048,-2.6695,-.1349;-.4603,2.7327,-.0146;-5.1004,-.016,-.09;1.8362,-.9436,3.0446; chk=4tay_H.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 35 35 35 1 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 34.9688527 34.9688527 34.9688527 1.0078250 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 3 3 3 1 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 14.2400000 14.2400000 14.2400000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 849 A 745 A 745 1159 849 77 77 1671.2945163408 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 -0.0232212177 0.000000 2.218004 0.000000 3.548332 1.493195 0.000000 3.656051 2.359228 1.552072 0.000000 2.592999 2.364365 2.482012 1.547617 0.000000 4.300945 2.167235 1.097201 2.227382 3.395082 0.000000 4.100833 2.132507 1.101460 2.214460 3.033706 1.774493 0.000000 4.573440 3.284492 2.216742 1.097057 2.206180 2.815105 2.439375 0.000000 3.026544 2.993312 3.050649 2.224089 1.100485 4.082756 3.240446 2.444414 0.000000 1.346076 1.365426 2.348771 2.321684 1.450029 3.204526 2.968359 3.241405 2.092721 0.000000 2.292696 1.292879 2.603725 3.641550 3.506145 2.970386 3.057699 4.568546 4.068232 2.196032 0.000000 1.350882 2.082036 3.574713 4.197265 3.538440 4.119205 4.065841 5.161001 4.022867 2.091394 1.374115 0.000000 4.077215 2.891446 2.179161 1.099825 2.173753 2.397475 3.058427 1.771072 3.061412 2.859142 4.061676 4.597114 0.000000 2.903076 3.188095 3.388116 2.231343 1.097376 4.149717 4.067158 2.827625 1.780157 2.100975 4.216377 4.025722 2.392970 0.000000 2.458968 3.430070 4.904408 5.605523 4.906781 5.337097 5.333867 6.574030 5.333266 3.475404 2.413888 1.414489 5.951897 5.297471 0.000000 3.334600 4.303581 5.720303 6.502205 5.733328 6.241798 5.917279 7.368344 5.930905 4.353401 3.287546 2.442367 7.010180 6.223081 1.398148 0.000000 3.333266 4.291162 5.715329 6.353011 5.726193 5.962557 6.310470 7.397952 6.318058 4.342072 3.278730 2.442716 6.480190 5.932202 1.398238 2.408281 0.000000 4.601239 5.634106 7.051891 7.859680 7.080725 7.498554 7.254929 8.746894 7.287470 5.695062 4.538590 3.720346 8.315238 7.503275 2.428010 1.391162 2.791257 0.000000 4.600213 5.624448 7.047720 7.735408 7.074815 7.265377 7.582027 8.771996 7.608841 5.686250 4.532067 3.720524 7.869077 7.261405 2.428051 2.791362 1.391041 2.431711 0.000000 5.097505 6.168757 7.609967 8.380175 7.644122 7.927063 7.973878 9.353208 8.010924 6.234972 5.025900 4.194967 8.671131 7.936807 2.780485 2.394684 2.394596 1.392476 1.392550 0.000000 5.413635 6.417087 7.786534 8.623029 7.817653 8.279467 7.866426 9.446304 7.903091 6.476862 5.355562 4.597652 9.163162 8.290643 3.414394 2.157109 3.880287 1.089044 3.419260 2.164325 0.000000 5.412090 6.402099 7.779918 8.421085 7.808168 7.901609 8.396686 9.487632 8.424014 6.463128 5.345838 4.597955 8.434237 7.898761 3.414482 3.880402 2.157071 3.419244 1.089055 2.164378 4.320109 0.000000 1.587151 3.764747 4.978064 4.746337 3.368318 5.777996 5.504067 5.558555 3.570561 2.634574 3.841887 2.671638 5.097487 3.259174 3.207451 3.840978 3.853346 4.872281 4.882114 5.299536 5.603454 5.618576 0.000000 2.255372 4.173054 5.224845 4.897716 3.407794 6.167282 5.549468 5.518411 3.214869 2.982934 4.409680 3.373547 5.439772 3.404192 3.978112 4.288160 4.855791 5.349666 5.818899 6.013031 5.896631 6.639263 1.232759 0.000000 2.310845 4.499887 5.858464 5.819181 4.524589 6.576586 6.374952 6.685707 4.746576 3.590608 4.235729 2.888393 6.129881 4.436337 2.838643 3.313362 3.272468 4.072710 4.039204 4.370372 4.803078 4.752448 1.223707 2.042632 0.000000 3.556142 4.240153 5.470818 5.906952 5.459189 5.532338 6.303080 7.002221 6.284242 4.268606 3.533714 2.982167 5.742231 5.463634 2.706239 4.000288 1.728855 4.520070 2.700181 3.988039 5.609075 2.849163 4.130717 5.306656 3.845867 0.000000 3.559869 4.268442 5.482506 6.261059 5.476773 6.184760 5.379605 6.932259 5.372272 4.295103 3.551870 2.981880 7.001536 6.147889 2.706280 1.728768 4.000361 2.700092 4.520096 3.987934 2.848927 5.609114 4.106175 4.065407 3.925009 5.403773 0.000000 6.801521 7.892251 9.320283 10.112993 9.365079 9.596945 9.660920 11.087566 9.711138 7.964236 6.724248 5.929829 10.384176 9.624160 4.515348 3.990838 3.990618 2.702683 2.702551 1.734863 2.857867 2.857581 6.857767 7.528795 5.816313 5.393594 5.393645 0.000000 2.262364 4.161808 5.191239 4.653383 3.293678 5.915669 5.872569 5.459274 3.668711 2.929600 4.449976 3.436280 4.780509 2.792166 4.081219 4.924480 4.447840 5.909776 5.514935 6.146656 6.709494 6.082963 1.232573 2.011539 2.048561 4.255604 5.305424 7.668267 0.000000 C11H11BCl3N3 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 0 291.3078 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,28,27,26,11,10,12/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,16.2/rA:29nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHClClClH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s17;s16;s20;s23;/rC:1.6058,.0589,.9954;2.7402,.0426,-.9104;4.0987,.0721,-1.5297;5,-.2877,-.3184;4.1982,.09,.9503;4.1969,-.6292,-2.3677;4.308,1.0828,-1.9143;5.9726,.2185,-.3545;4.429,1.0991,1.3238;2.8371,.0578,.4515;1.5059,.0273,-1.2949;.8208,.0376,-.1037;5.1918,-1.3707,-.3164;4.3176,-.6179,1.7802;-.5934,.0118,-.1035;-1.3256,1.203,-.1081;-1.2822,-1.2048,-.0874;-2.7166,1.1896,-.1042;-2.6728,-1.2416,-.0834;-3.3734,-.0382,-.0919;-3.2762,2.1239,-.1042;-3.1984,-2.1953,-.067;1.2268,.087,2.5364;1.665,1.1566,2.9648;.0141,-.0094,2.6693;-.3919,-2.6866,-.0618;-.4895,2.7161,-.1099;-5.108,-.0696,-.0857;1.8442,-.8449,3.0557; 0.6321223 0.1907186 0.1658089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 834 834 834 834 834 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1995.10054680809 -1995.20481373688 -0.104266928789 -1995.52592627284 -0.321112535963 -1995.52710415472 -0.001177881883 -1995.52719212767 -0.000087972951 -1995.52720312268 -0.000010995010 -1995.52720437183 -0.000001249144 -1995.52720459783 -0.000000226005 -1995.52720462814 -0.000000030307 -1995.52720463225 -0.000000004105 -1995.52720463339 -0.000000001148 -1995.52720463343 -0.000000000041 -1995.52720463 12 1.990261875337e+03 -8.052110409318e+03 2.395050034225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571404366 LenY= 1570682716 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. PT4755.400S 2025-06-19T17:01:11.000 -101.71756 -101.71728 -101.71618 -14.54560 -14.52088 -14.48805 -10.38664 -10.38657 -10.38428 -10.38229 -10.37385 -10.37124 -10.35991 -10.33759 -10.33117 -10.32933 -10.32929 -9.60285 -9.60258 -9.60159 -7.34959 -7.34932 -7.34820 -7.34063 -7.34035 -7.34023 -7.33995 -7.33940 -7.33903 -6.74848 -1.22436 -1.09566 -1.04070 -1.00043 -0.99717 -0.97985 -0.94099 -0.92496 -0.86152 -0.85905 -0.85179 -0.77979 -0.73864 -0.73227 -0.71894 -0.71252 -0.65911 -0.63913 -0.62233 -0.61373 -0.58655 -0.57607 -0.56285 -0.56039 -0.54735 -0.54640 -0.54336 -0.52994 -0.50776 -0.49544 -0.48864 -0.48237 -0.47074 -0.46835 -0.46657 -0.43262 -0.42150 -0.42025 -0.40971 -0.40741 -0.40597 -0.39715 -0.38918 -0.35484 -0.34386 -0.34130 -0.33014 0.01218 0.01643 0.05240 0.05453 0.07212 0.08545 0.11382 0.11396 0.12466 0.12705 0.13246 0.14597 0.16126 0.16175 0.16595 0.17206 0.17874 0.18133 0.18457 0.19057 0.19140 0.19545 0.20449 0.21850 0.22000 0.22034 0.23087 0.23912 0.24999 0.25210 0.25739 0.27359 0.27613 0.28297 0.28819 0.29253 0.29612 0.29821 0.30099 0.30888 0.31531 0.32045 0.32505 0.33633 0.34028 0.34707 0.35690 0.36281 0.36688 0.37147 0.37549 0.38351 0.38617 0.38818 0.39161 0.39698 0.39968 0.40952 0.40999 0.41333 0.41994 0.42393 0.43039 0.43186 0.44094 0.44438 0.44482 0.45271 0.45425 0.45805 0.46123 0.46868 0.47588 0.47867 0.48142 0.48604 0.48986 0.49506 0.50066 0.50283 0.50509 0.51368 0.51686 0.52065 0.52623 0.53265 0.54276 0.55532 0.55845 0.55953 0.56847 0.57773 0.58421 0.58578 0.58807 0.60629 0.61202 0.61919 0.62253 0.63243 0.63803 0.64235 0.65465 0.65756 0.67293 0.67950 0.68351 0.69192 0.69547 0.70187 0.70979 0.71450 0.72505 0.73114 0.73815 0.74027 0.74594 0.75421 0.76515 0.77034 0.77308 0.78141 0.78735 0.79380 0.79649 0.80531 0.81058 0.81312 0.82805 0.83329 0.84012 0.84725 0.85181 0.85646 0.86610 0.86805 0.88114 0.88672 0.89251 0.89497 0.90911 0.92194 0.93925 0.94243 0.95711 0.97034 0.97575 0.97746 0.98591 0.99034 0.99645 0.99954 1.00595 1.02267 1.02982 1.03364 1.04092 1.05547 1.05702 1.06469 1.07677 1.08178 1.08890 1.09313 1.10271 1.10653 1.11471 1.12406 1.12577 1.14221 1.16000 1.16297 1.16693 1.17645 1.18361 1.19877 1.20325 1.20971 1.21942 1.23795 1.24334 1.25268 1.26045 1.26583 1.27181 1.28648 1.29642 1.31373 1.31752 1.32800 1.34020 1.34798 1.35509 1.36237 1.36726 1.37418 1.37695 1.37980 1.38338 1.39049 1.40109 1.41222 1.42607 1.43080 1.43792 1.45012 1.45896 1.46546 1.47493 1.48506 1.49639 1.50314 1.51332 1.51950 1.52327 1.54054 1.54573 1.55728 1.56796 1.58207 1.58951 1.59262 1.60267 1.60929 1.62736 1.63034 1.63351 1.64267 1.65335 1.65927 1.67461 1.67731 1.68443 1.69671 1.70758 1.70876 1.71277 1.72854 1.73327 1.73855 1.75324 1.76207 1.77930 1.78272 1.80729 1.82064 1.82573 1.83119 1.83964 1.85096 1.85717 1.87043 1.87780 1.87977 1.88896 1.89073 1.89358 1.90424 1.90797 1.91519 1.92122 1.92820 1.93351 1.94103 1.95327 1.97369 1.98000 1.98355 1.99893 2.00320 2.01642 2.02727 2.04401 2.05190 2.06350 2.07584 2.07971 2.08197 2.09478 2.10387 2.11691 2.12794 2.13783 2.14305 2.16157 2.16421 2.16935 2.17299 2.17375 2.18856 2.19196 2.19592 2.20282 2.20834 2.21478 2.21757 2.23012 2.23731 2.25152 2.27902 2.28341 2.29610 2.29962 2.30947 2.31735 2.31959 2.32541 2.32886 2.33911 2.34075 2.34868 2.35367 2.36164 2.37557 2.38203 2.39191 2.39721 2.39834 2.40211 2.40581 2.41285 2.42209 2.42850 2.44460 2.45742 2.46282 2.46831 2.48635 2.50580 2.51778 2.52929 2.54274 2.55125 2.57021 2.58299 2.59168 2.60694 2.61329 2.62918 2.64777 2.66553 2.68862 2.70436 2.71707 2.72274 2.73600 2.73835 2.75126 2.75751 2.77847 2.78547 2.79413 2.80195 2.82613 2.83618 2.86172 2.87470 2.88193 2.88758 2.89959 2.90416 2.92527 2.93542 2.95103 2.95462 2.96856 2.97268 2.97503 2.97985 2.99399 3.00416 3.00942 3.01651 3.02799 3.04034 3.04782 3.05174 3.05870 3.06564 3.07601 3.07867 3.08920 3.10398 3.11867 3.13003 3.13499 3.14259 3.14587 3.15606 3.16787 3.18067 3.19679 3.20924 3.21240 3.21671 3.22160 3.22765 3.23219 3.24187 3.24785 3.25868 3.26805 3.27686 3.28452 3.28624 3.29926 3.30659 3.31197 3.31683 3.32972 3.33467 3.35282 3.36612 3.36773 3.37876 3.39145 3.39849 3.40689 3.41206 3.42213 3.42423 3.42759 3.44274 3.45748 3.47343 3.47717 3.48264 3.49049 3.50703 3.51198 3.51833 3.52477 3.54010 3.54427 3.54833 3.55185 3.55970 3.56355 3.56981 3.57320 3.60072 3.60808 3.62873 3.63384 3.64890 3.65826 3.67322 3.67758 3.68011 3.68875 3.70096 3.71058 3.71583 3.72617 3.73263 3.74669 3.76228 3.76539 3.77758 3.79243 3.82224 3.82498 3.83020 3.84071 3.85132 3.86862 3.87190 3.87532 3.88680 3.88853 3.90502 3.91980 3.92679 3.94539 3.94969 3.95249 3.95798 3.98096 3.99211 4.00755 4.01785 4.02421 4.05136 4.05507 4.06484 4.06683 4.06845 4.08101 4.08458 4.10349 4.11973 4.13240 4.14027 4.14143 4.15289 4.16569 4.17117 4.18059 4.18495 4.19138 4.20157 4.21348 4.22358 4.22775 4.23514 4.24722 4.25898 4.26257 4.26550 4.27399 4.27555 4.27961 4.28387 4.29413 4.32463 4.32930 4.34673 4.36309 4.36651 4.38364 4.39286 4.40150 4.40917 4.42246 4.42509 4.44343 4.45598 4.46141 4.48994 4.49121 4.51478 4.53807 4.55273 4.56710 4.58901 4.60324 4.60955 4.63504 4.66423 4.68790 4.69081 4.71541 4.72659 4.73847 4.75048 4.75971 4.77541 4.78929 4.79502 4.80121 4.80754 4.82494 4.83286 4.85826 4.87002 4.87641 4.88411 4.88799 4.89509 4.90152 4.93283 4.94564 4.95551 4.97997 4.98480 4.99791 5.01279 5.02572 5.04008 5.05029 5.06048 5.06893 5.08362 5.09293 5.12631 5.13007 5.15654 5.16312 5.20028 5.20466 5.22085 5.24782 5.26011 5.28146 5.30146 5.31604 5.33673 5.35529 5.36508 5.37754 5.38929 5.41674 5.43417 5.44067 5.45280 5.50044 5.50372 5.52442 5.55202 5.55663 5.58104 5.58485 5.61305 5.62656 5.64436 5.65045 5.67403 5.68736 5.74059 5.75021 5.77500 5.78138 5.82734 5.84329 5.84705 5.86694 5.97126 6.00796 6.03087 6.03291 6.06288 6.15893 6.24999 6.40193 6.51244 7.12184 8.12427 8.14326 8.16759 8.17761 8.19281 8.19968 8.21807 8.22788 8.24085 8.33491 8.35211 8.37564 8.39660 8.40390 8.47595 10.82069 10.84124 10.85688 10.91050 10.96361 10.97152 11.45907 11.49234 11.50445 16.16733 22.43895 22.83478 22.87902 23.14384 23.20067 23.25091 23.35846 23.45648 23.52641 23.62681 23.66901 26.13594 26.22059 26.36587 32.47214 33.15473 33.40506 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 Cl Cl Cl H 0.091625 0.106257 -0.078422 -0.139971 -0.049267 0.094824 0.092574 0.084385 0.103873 -0.053493 -0.231982 0.076705 0.090030 0.109121 0.131543 -0.015767 -0.024646 -0.071985 -0.071043 0.067565 0.116282 0.116301 -0.315461 -0.016578 -0.037323 -0.042193 -0.042140 -0.058021 -0.032793 -0.00000 4.1335 -0.1011 -4.4689 6.0882 -92.1611 -122.9178 -144.6419 0.0934 -6.7334 -0.5324 27.7458 -3.0109 -24.7350 0.0934 -6.7334 -0.5324 133.2987 -1.3430 -73.4739 -9.4853 1.7743 -21.7603 -10.7787 -2.4358 -11.9847 -0.5364 -5549.6475 -1423.4318 -990.6764 9.9165 -66.9529 -0.3622 -4.8414 -104.2383 -5.4595 -1214.7621 -1168.9948 -401.9552 -2.6682 -17.6137 -4.7869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-1995.5272046 RMSD=9.754e-09 Dipole=1.6310863,0.002319,-1.7541344 Quadrupole=20.6574479,-2.2316638,-18.4257841,0.0452938,-4.8940185,0.1480628 PG=C01 [X(C11H11B1Cl3N3)] 0 1.6110179168 0.0258954359 1.0129220549 0 2.7509371706 0.0601502385 -0.889432805 0 4.1113774775 0.0982260583 -1.5037486463 0 5.0062528227 -0.3063150181 -0.3018871309 0 4.2037231425 0.0379889186 0.9758131057 0 4.2066121063 -0.5773470141 -2.3630394395 0 4.3297501554 1.1187181051 -1.8560611126 0 5.9828664002 0.1931339413 -0.3194901339 0 4.4411744938 1.0330948482 1.3813364168 0 2.8438470928 0.0320388634 0.4725389146 0 1.5176939427 0.0665078695 -1.2775140577 0 0.8291631787 0.0450207751 -0.0885410171 0 5.1896122084 -1.3902984998 -0.3330867803 0 4.315128329 -0.6964413377 1.7835481936 0 -0.5852436614 0.0304226943 -0.0929429397 0 -1.3080758685 1.226832503 -0.0623459638 0 -1.2835725083 -1.1807097567 -0.1167287338 0 -2.699235588 1.2243042647 -0.0626839743 0 -2.6743711083 -1.2066582909 -0.1176570168 0 -3.3655819206 0.0019289884 -0.0904524431 0 -3.2514840404 2.1625347237 -0.0350739058 0 -3.2073777593 -2.1562498815 -0.1325129689 0 1.2276033479 0.0088182692 2.5529705753 0 1.6729027865 1.0610769945 3.0157387007 0 0.0138531586 -0.0820895607 2.6794775344 0 -0.4048199995 -2.6694687132 -0.1349274816 0 -0.4602655556 2.732679734 -0.0145859508 0 -5.1003517018 -0.0160135694 -0.0900068577 0 1.8362372012 -0.9436121937 3.0445771634