Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 368.1118095999998 1 1 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.458,-.367,.4117;-.9896,2.0126,.3828;-1.2771,3.3704,.4005;-.2131,4.2706,.3755;1.0923,3.7994,.3304;1.2978,2.4236,.3196;.2807,1.5638,.3484;-2.3089,3.7211,.4383;1.9479,4.4738,.3068;2.2966,1.9864,.2902;-2.0013,.9368,.3998;-3.3727,1.1446,.3729;-1.4783,-.3054,.4332;-4.2098,.0303,.3866;-3.7802,2.1551,.3363;-2.2778,-1.3709,.4453;-3.6633,-1.2456,.4255;-1.784,-2.3431,.4706;-4.2872,-2.1389,.4356;-5.7083,.2433,.3757;-6.069,1.0632,-.614;-6.3769,-.897,.2208;-6.1161,.7997,1.5197;2.7771,-2.5647,.2526;3.5602,-3.3137,.1405;1.4603,-3.0006,.4492;3.143,-1.2115,.254;2.3202,-.2455,.3745;1.1434,-4.4637,.5185;2.04,-5.0894,.4379;.6289,-4.6785,1.4675;.4469,-4.7175,-.2958;4.5821,-.8131,.1271;4.8775,-.2427,1.0213;5.2458,-1.6783,.013;4.696,-.1446,-.7399;.4607,-2.2217,.5902;.3906,-.4157,-.9969;-.4243,5.319,.4072;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 /usr/local/CompChem/Gaussian/g16/g16 Output=2_S_opt1.log chk=2_S_opt1.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 7 13 28 37 38 3 7 11 4 8 5 39 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 1.94 1.9373 1.8665 1.8632 1.4111 1.388 1.3477 1.4769 1.3939 1.0904 1.3886 1.07 1.3911 1.0896 1.3322 1.0906 1.3873 1.3482 1.3938 1.0902 1.3322 1.3886 1.5136 1.3913 1.0907 1.0896 1.3348 1.3309 1.3359 1.0894 1.401 1.4018 1.4986 1.275 1.2746 1.4986 1.0963 1.1006 1.1012 1.101 1.0964 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 13 28 38 37 38 37 38 38 7 11 11 4 8 8 5 39 39 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 82.9542 91.475 89.8468 91.8363 87.9604 93.7436 91.7175 93.5201 121.4201 124.7897 113.7903 118.2538 120.7291 121.0164 119.9414 118.7886 121.263 118.338 121.9277 119.734 121.6927 122.1379 116.1692 114.6298 124.9801 120.3515 124.5986 113.9339 121.4651 118.2802 120.5978 121.1211 114.6316 125.0622 120.2853 119.9003 118.8188 121.2767 121.7037 116.1948 122.1015 118.3645 121.879 119.7558 111.0576 112.1852 110.7694 107.7134 107.2532 107.6508 118.4403 118.4346 123.0596 120.5955 124.2206 115.182 124.2799 120.4769 115.2381 126.6237 112.3866 109.2268 108.9414 109.5301 109.3474 107.2737 109.065 112.3524 109.1162 109.3295 107.2991 109.5471 126.7675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 7 13 7 13 1 1 1 1 37 28 37 28 13 7 13 7 -1 -1 -2 -2 174.7905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4292 183.5562 180.3221 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 28 28 38 38 7 7 37 37 38 38 7 37 38 13 28 38 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 39 39 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 4 8 4 8 1 6 1 6 12 13 12 13 5 39 5 39 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 1.5965 179.3334 -178.7256 -0.9886 89.5603 -92.7027 -0.1098 178.2245 176.334 -5.3318 -90.2075 88.1268 -172.1897 11.3429 -82.2989 168.6588 -11.3649 80.5903 0.2974 -179.3938 -179.7486 0.5602 177.305 -0.5463 -2.6538 179.4949 3.1554 -177.3886 -176.8874 2.5686 0.1667 -178.8788 179.857 0.8114 -0.3765 179.811 178.645 -1.1676 0.1373 -179.6707 179.954 0.146 -177.2928 0.3233 2.5261 -179.8579 179.6723 0.0048 0.2552 -179.4123 -1.2591 -179.6802 178.2159 -0.2052 -0.0411 179.2169 179.6246 -1.1174 -178.3115 1.6399 -0.065 179.8864 -0.2115 -179.8968 -179.4509 0.8639 51.473 172.077 -67.6002 -129.2796 -8.6756 111.6472 0.2714 179.9636 -179.6771 0.0151 0.6787 -179.8414 -176.3283 3.1516 179.8401 -1.0156 -3.1527 175.9915 2.1437 123.9172 -119.1997 -177.381 -55.6075 61.2755 6.2788 -174.2159 -6.2514 174.5639 -119.8415 1.5424 123.2374 59.3768 -179.2393 -57.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 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. Berny optimization. local minimum Step number 8 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00594 0.00785 0.01234 0.01565 0.01779 0.01884 0.02045 0.02049 0.02086 0.02162 0.02206 0.02215 0.02221 0.02222 0.02230 0.02268 0.02324 0.02328 0.02351 0.02374 0.02416 0.02448 0.02628 0.02692 0.02989 0.03522 0.04563 0.05131 0.07117 0.07144 0.07642 0.07644 0.08392 0.09450 0.10687 0.11161 0.12642 0.15442 0.15982 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16093 0.16125 0.16387 0.17514 0.18010 0.19639 0.20236 0.21013 0.22093 0.22512 0.22931 0.23266 0.23561 0.23629 0.24560 0.24797 0.24912 0.24989 0.24992 0.24999 0.25005 0.25026 0.25094 0.25699 0.29321 0.32490 0.32523 0.33288 0.33569 0.33580 0.33597 0.33754 0.34081 0.34089 0.34200 0.34735 0.34791 0.34821 0.34863 0.34879 0.35009 0.35508 0.38787 0.41672 0.42851 0.43080 0.43413 0.44192 0.44433 0.44993 0.47239 0.47701 0.49558 0.51816 0.54953 0.56728 0.58183 0.58613 0.59083 0.59627 0.70663 0.74490 -1.97191617e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.66164 3.65941 3.53062 3.52742 2.66734 2.62695 2.54785 2.79107 2.63299 2.05972 2.62838 2.06239 2.62735 2.06057 2.52275 2.06127 2.62333 2.54795 2.63293 2.05994 2.51836 2.62494 2.85983 2.62807 2.06108 2.05907 2.52291 2.51547 2.52489 2.05877 2.64774 2.64944 2.83257 2.40852 2.40765 2.83272 2.07188 2.07984 2.08099 2.08057 2.07203 2.08006 1.44838 1.59937 1.56879 1.60198 1.53644 1.63348 1.60195 1.63259 2.11999 2.18033 1.98286 2.07013 2.10635 2.10669 2.08269 2.09444 2.10606 2.07461 2.12092 2.08765 2.12194 2.13807 2.02317 2.00292 2.18272 2.09699 2.17551 1.99041 2.11722 2.06585 2.10323 2.11409 1.99943 2.18267 2.10076 2.09307 2.07371 2.11634 2.12465 2.02736 2.13117 2.06482 2.12752 2.09084 1.93875 1.95839 1.93386 1.87945 1.87143 1.87837 2.06740 2.06725 2.14736 2.10418 2.16800 2.01097 2.16989 2.10178 2.01142 2.21099 1.96187 1.90660 1.90130 1.91154 1.90817 1.87219 1.90341 1.96123 1.90472 1.90782 1.87260 1.91193 2.21326 3.05035 3.04775 3.20459 3.14485 0.02323 3.12910 -3.12162 -0.01575 1.55966 -1.61766 -0.00080 3.11352 3.07779 -0.09107 -1.57381 1.54051 -3.00515 0.19923 -1.43547 2.94197 -0.20228 1.40368 0.00383 -3.13238 -3.13945 0.00753 3.10084 -0.00695 -0.03924 3.13616 0.04911 -3.10137 -3.09406 0.03865 0.00146 -3.13925 3.13766 -0.00304 -0.00360 3.14112 3.13710 -0.00137 0.00059 -3.13785 3.13912 0.00068 -3.09940 0.00468 0.03924 -3.13986 3.13525 -0.00042 0.00316 -3.13251 -0.01970 -3.13542 3.11334 -0.00238 -0.00026 3.12867 3.13537 -0.01888 -3.11422 0.02661 -0.00138 3.13945 -0.00325 -3.13961 -3.13187 0.01496 0.89821 3.00308 -1.18004 -2.25621 -0.15134 1.94872 0.00417 3.14064 -3.13661 -0.00014 0.01038 -3.14019 -3.07816 0.05446 3.13729 -0.01939 -0.05735 3.06915 0.03795 2.16353 -2.07969 -3.09544 -0.96986 1.07011 0.11375 -3.03639 -0.10799 3.04798 -2.08876 0.02948 2.15383 1.03906 -3.12589 -1.00154 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00001 0.00001 0.00002 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00008 0.00011 -0.00007 0.00011 0.00001 0.00010 -0.00000 -0.00005 -0.00004 -0.00004 0.00012 0.00012 0.00012 0.00003 -0.00014 -0.00009 0.00001 0.00016 0.00015 0.00016 0.00006 0.00005 0.00006 0.00007 0.00003 -0.00002 -0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00006 0.00002 -0.00018 -0.00008 -0.00020 -0.00010 -0.00018 -0.00008 0.00015 0.00012 0.00020 0.00018 0.00022 0.00020 0.00025 0.00019 0.00017 -0.00035 -0.00033 -0.00034 -0.00004 -0.00002 -0.00007 -0.00005 0.00014 0.00005 0.00018 0.00008 -0.00008 -0.00002 -0.00011 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00004 -0.00001 -0.00005 -0.00013 -0.00003 -0.00010 0.00001 0.00007 0.00007 0.00001 0.00001 -0.00009 -0.00007 -0.00004 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00019 -0.00018 -0.00018 -0.00023 -0.00022 -0.00022 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00012 0.00007 -0.00004 -0.00003 -0.00014 -0.00010 -0.00022 0.00010 0.00012 0.00012 0.00020 0.00022 0.00022 0.00030 0.00019 -0.00002 0.00009 0.00064 0.00059 0.00064 0.00054 0.00048 0.00054 3.66172 3.65944 3.53060 3.52738 2.66734 2.62690 2.54790 2.79105 2.63302 2.05973 2.62835 2.06238 2.62737 2.06057 2.52270 2.06127 2.62333 2.54795 2.63293 2.05994 2.51835 2.62494 2.85983 2.62808 2.06109 2.05907 2.52291 2.51547 2.52489 2.05878 2.64773 2.64944 2.83256 2.40854 2.40765 2.83271 2.07188 2.07984 2.08100 2.08058 2.07203 2.08006 1.44836 1.59938 1.56872 1.60197 1.53643 1.63349 1.60193 1.63261 2.11997 2.18034 1.98287 2.07014 2.10638 2.10665 2.08269 2.09443 2.10606 2.07461 2.12096 2.08761 2.12194 2.13804 2.02320 2.00292 2.18273 2.09700 2.17551 1.99043 2.11722 2.06585 2.10323 2.11409 1.99945 2.18265 2.10076 2.09306 2.07371 2.11634 2.12465 2.02737 2.13116 2.06481 2.12753 2.09083 1.93877 1.95840 1.93386 1.87945 1.87141 1.87836 2.06740 2.06724 2.14736 2.10419 2.16799 2.01097 2.16989 2.10178 2.01142 2.21096 1.96187 1.90661 1.90128 1.91155 1.90816 1.87219 1.90339 1.96122 1.90475 1.90779 1.87260 1.91196 2.21322 3.05034 3.04774 3.20453 3.14487 0.02305 3.12902 -3.12182 -0.01585 1.55948 -1.61773 -0.00065 3.11364 3.07800 -0.09089 -1.57359 1.54071 -3.00491 0.19942 -1.43530 2.94162 -0.20261 1.40333 0.00380 -3.13239 -3.13952 0.00747 3.10098 -0.00690 -0.03907 3.13624 0.04904 -3.10139 -3.09417 0.03859 0.00146 -3.13925 3.13765 -0.00306 -0.00359 3.14114 3.13712 -0.00134 0.00059 -3.13789 3.13911 0.00063 -3.09953 0.00466 0.03914 -3.13986 3.13532 -0.00035 0.00317 -3.13250 -0.01979 -3.13549 3.11330 -0.00240 -0.00026 3.12863 3.13537 -0.01892 -3.11419 0.02661 -0.00137 3.13943 -0.00326 -3.13961 -3.13184 0.01500 0.89803 3.00291 -1.18022 -2.25644 -0.15156 1.94850 0.00417 3.14063 -3.13658 -0.00012 0.01037 -3.14031 -3.07809 0.05441 3.13726 -0.01953 -0.05746 3.06893 0.03804 2.16365 -2.07957 -3.09524 -0.96964 1.07033 0.11405 -3.03619 -0.10801 3.04807 -2.08811 0.03006 2.15447 1.03960 -3.12541 -1.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001415 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.859552e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 7 13 28 37 38 3 7 11 4 8 5 39 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 1.9377 1.9365 1.8683 1.8666 1.4115 1.3901 1.3483 1.477 1.3933 1.09 1.3909 1.0914 1.3903 1.0904 1.335 1.0908 1.3882 1.3483 1.3933 1.0901 1.3327 1.3891 1.5134 1.3907 1.0907 1.0896 1.3351 1.3311 1.3361 1.0895 1.4011 1.402 1.4989 1.2745 1.2741 1.499 1.0964 1.1006 1.1012 1.101 1.0965 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 13 28 38 37 38 37 38 38 7 11 11 4 8 8 5 39 39 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 82.9859 91.6373 89.8852 91.7865 88.0316 93.5913 91.7849 93.5407 121.4663 124.9239 113.6098 118.6099 120.6848 120.7046 119.3292 120.0027 120.6681 118.8666 121.5197 119.6135 121.5781 122.5025 115.9191 114.759 125.0609 120.1487 124.6477 114.0423 121.308 118.3643 120.5063 121.1285 114.5591 125.0577 120.3648 119.9238 118.8146 121.2575 121.7333 116.1594 122.1073 118.3052 121.898 119.7961 111.0824 112.2076 110.8018 107.6848 107.225 107.6227 118.4533 118.4446 123.0345 120.5609 124.2171 115.2203 124.3256 120.4234 115.2459 126.6801 112.4068 109.2399 108.9364 109.5231 109.3301 107.2687 109.0576 112.37 109.1327 109.3101 107.2921 109.5458 126.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 7 13 7 1 1 1 37 28 37 13 7 13 -1 -1 -2 174.7724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6233 183.6095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 13 13 28 28 38 38 7 7 37 37 38 38 7 37 38 13 28 38 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 39 39 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 2 6 2 6 2 6 11 16 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-55.5686 61.3129 6.5174 -173.9722 -6.1875 174.6367 -119.677 1.6888 123.4053 59.5337 -179.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0288244146 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 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1.100722 1.773196 1.794827 0.000000 1.866630 4.484141 5.864783 6.542464 6.062392 4.732358 3.798459 6.563648 6.868238 4.602009 4.009976 5.105530 2.731230 5.187253 6.099077 2.869787 4.238672 2.247819 4.748263 6.644394 7.406898 6.972218 7.295161 2.365582 3.316700 1.274536 2.885328 2.722470 2.345060 3.277678 2.614742 2.649230 4.379711 4.857529 4.849894 4.902576 0.000000 1.411494 3.114518 4.365734 4.925158 4.472543 3.260382 2.394969 5.141691 5.294082 3.326433 3.082031 4.299075 2.356795 4.826400 5.078277 3.182410 4.378141 3.257120 5.189824 6.287844 6.640299 6.895801 7.083285 3.448729 4.445363 3.151559 3.129261 2.376390 4.389182 5.161440 4.932413 4.359384 4.361989 4.927916 5.120801 4.326690 2.408745 0.000000 5.784920 3.387316 2.157123 1.091371 2.161981 3.392278 3.853431 2.495609 2.517621 4.324012 4.691089 5.144943 5.757112 6.537618 4.643834 6.977604 7.356129 7.816853 8.434761 7.357839 7.167433 8.639933 7.386079 8.541394 9.541584 8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 0.3423524 0.1332419 0.0978099 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= 449 449 449 449 449 MxSgAt= 39 MxSgA2= 39. 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. 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= 449 449 449 449 449 MxSgAt= 39 MxSgA2= 39. 1 -2.99091607e-02 1.24510884e+00 1.00176356e+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 30 31 32 33 34 35 36 37 38 39 27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 1 6 6 8 6 1 1 1 6 1 1 1 8 1 1 -0.000504142 0.001527471 -0.000332183 -0.001314850 -0.000416739 -0.000343117 0.001677942 -0.000795053 -0.000257274 -0.000957054 -0.011268138 0.000998944 -0.001016108 -0.002495434 -0.000223577 0.002549005 0.002151035 -0.000365448 -0.000675974 -0.002846552 0.000226387 0.000629234 0.000351043 0.000089845 0.000097809 0.000498715 0.000172393 -0.000156312 -0.000619722 0.000016172 0.001568181 0.000282857 0.000039350 -0.000788235 -0.000528700 0.000014151 -0.000236361 -0.000350439 0.000090106 0.000022071 0.000434882 -0.000003886 0.000073587 -0.000045234 0.000009130 -0.000550246 -0.000177964 0.000001074 0.000290261 -0.000542977 0.000020523 -0.000004992 -0.000025002 0.000018308 0.000004114 -0.000009348 0.000015048 0.000597064 -0.000137811 -0.000000644 -0.000165243 0.000058957 -0.000077772 -0.000191328 -0.000103097 0.000002433 -0.000171811 0.000052586 0.000101731 0.000110825 -0.000176115 -0.000017654 0.000030891 -0.000015132 0.000015008 -0.000461037 0.000309487 0.000110059 -0.000505403 0.000547334 0.000087360 0.000771825 -0.000664000 0.000039833 0.000060505 -0.000071003 0.000006665 0.000017308 -0.000041614 0.000027929 0.000024213 -0.000002007 0.000026762 0.000021548 -0.000018910 0.000027260 0.000086844 0.000003897 -0.000001734 0.000016150 0.000020320 -0.000009743 0.000051449 0.000019891 0.000000721 0.000012947 0.000010732 0.000001363 0.000411755 -0.000963490 0.000155928 0.000002411 -0.000044595 -0.000147508 -0.001428841 0.016089870 -0.000533943 0.016089870 0.001928001 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -2559.58670774325 -2559.58670844479 -0.000000701536 -2559.58670849829 -0.000000053498 -2559.58670849803 0.000000000251 -2559.58670850165 -0.000000003619 -2559.58670850181 -0.000000000158 -2559.58670850187 -0.000000000056 -2559.58670850196 -0.000000000095 -2559.58670850196 0.000000000002 -2559.58670850195 0.000000000010 -2559.58670850 10 2.546263263620e+03 -1.119511084716e+04 3.502340527457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526775018 LenY= 7526566626 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) PT9544.400S 2025-11-25T10:44:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.686589 0.147755 -0.062226 0.080620 -0.037858 0.121765 -0.278947 0.080696 0.084223 0.086457 0.172543 -0.025282 -0.274431 -0.116613 0.090088 0.136406 -0.015124 0.092371 0.087952 0.627560 -0.181630 -0.169782 -0.181742 -0.241607 0.047607 0.161626 0.161419 -0.398354 -0.012503 0.063986 0.081948 0.085464 -0.012802 0.084190 0.064033 0.083337 -0.402767 0.014624 0.068408 1.00000 -24.86573 -24.86243 -24.86137 -19.27743 -19.27720 -14.52089 -14.51349 -10.56534 -10.39364 -10.39353 -10.38938 -10.38283 -10.37338 -10.36531 -10.36500 -10.34910 -10.34405 -10.34118 -10.33640 -10.33019 -10.29714 -10.29705 -10.28561 -3.86398 -2.54293 -2.53974 -2.52786 -1.42584 -1.33060 -1.32684 -1.15261 -1.13496 -1.11181 -1.08169 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0.52186 0.52799 0.53699 0.54320 0.54409 0.54998 0.55135 0.57150 0.57303 0.58243 0.58671 0.60334 0.60624 0.62463 0.63743 0.64644 0.65433 0.65915 0.66357 0.66633 0.67255 0.67844 0.68855 0.69195 0.69533 0.70462 0.71348 0.71554 0.71805 0.72291 0.73328 0.73520 0.73903 0.73968 0.74905 0.75248 0.75525 0.75731 0.76646 0.77773 0.78071 0.78660 0.79307 0.79792 0.80787 0.81512 0.81636 0.82260 0.83197 0.84157 0.84612 0.86711 0.87981 0.88697 0.89141 0.90338 0.91855 0.92581 0.93269 0.95513 0.97118 1.00784 1.02579 1.08472 1.08762 1.09748 1.10612 1.13057 1.14968 1.15382 1.16306 1.16690 1.17638 1.18554 1.19216 1.19909 1.21527 1.23644 1.24404 1.25370 1.26282 1.26769 1.27220 1.28097 1.28948 1.29167 1.30588 1.31898 1.32794 1.33952 1.36230 1.37244 1.38538 1.39868 1.39946 1.40192 1.41474 1.43657 1.44268 1.44884 1.45025 1.45179 1.49341 1.49663 1.51107 1.51878 1.53871 1.54537 1.55185 1.56297 1.56642 1.59963 1.61421 1.61765 1.64422 1.64913 1.65945 1.66149 1.67409 1.68917 1.69118 1.70230 1.72493 1.73771 1.75133 1.76305 1.76398 1.77229 1.78134 1.78277 1.79067 1.81272 1.81479 1.82144 1.83617 1.84013 1.84083 1.84892 1.85100 1.86321 1.86926 1.87045 1.87799 1.88507 1.89236 1.90393 1.91278 1.91821 1.94000 1.95144 1.95956 1.96455 1.98026 1.98302 1.99806 2.00284 2.00508 2.01633 2.02085 2.03192 2.03897 2.06409 2.06639 2.07897 2.09758 2.10181 2.10966 2.12762 2.13351 2.13633 2.15068 2.15811 2.15989 2.17159 2.17602 2.18178 2.18406 2.21875 2.22731 2.24748 2.28040 2.28905 2.31077 2.32227 2.33493 2.33984 2.35611 2.36391 2.36933 2.37326 2.37514 2.43309 2.44250 2.45138 2.45854 2.46793 2.47603 2.49836 2.50633 2.51994 2.53193 2.55490 2.58460 2.59701 2.61650 2.63105 2.63929 2.65619 2.67583 2.69771 2.70079 2.72522 2.74353 2.78345 2.78957 2.80130 2.81171 2.81980 2.83066 2.83796 2.84369 2.86535 2.88559 2.89142 2.91398 2.92126 2.93457 2.97908 2.98270 2.98817 2.99950 3.01998 3.05291 3.07528 3.09871 3.10891 3.11209 3.11693 3.11845 3.12321 3.12520 3.13318 3.13676 3.14770 3.16070 3.18042 3.19352 3.19841 3.21168 3.25157 3.27970 3.33562 3.47855 3.50223 3.51006 3.51221 3.61509 3.62871 3.67700 3.68927 3.73903 3.74888 3.78354 3.92154 3.96335 4.92759 4.94164 4.95536 4.96069 5.03201 5.04049 5.12331 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.686866 0.149175 -0.059292 0.067373 -0.041507 0.123302 -0.281041 0.080337 0.084458 0.086751 0.172312 -0.024723 -0.275274 -0.116587 0.089851 0.136513 -0.014364 0.092497 0.088090 0.627620 -0.181803 -0.169967 -0.181924 -0.242010 0.047574 0.161327 0.161300 -0.398165 -0.012810 0.063974 0.081847 0.085411 -0.013158 0.084172 0.064002 0.083123 -0.402482 0.015053 0.082178 1.00000 -3.78782060e-02 1.26461785e+00 9.93011092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0963 3.2143 2.5240 4.0880 -113.9785 -85.6670 -143.0277 -3.7853 -0.7721 0.8665 0.2459 28.5574 -28.8033 -3.7853 -0.7721 0.8665 464.0375 55.8593 -157.4232 112.7600 -22.8652 -47.0154 119.6123 -12.8945 -30.6597 -0.6338 -8605.5030 -2971.2718 -346.7970 513.7819 203.7556 424.8602 33.9757 187.6026 -0.4957 -1842.4174 -1517.6058 -760.7149 0.7457 49.0843 194.9932 0 -2559.5867085 4.039E-9 1.723E-5 0.1828316,21.2317171,-21.4145487,-2.8143093,-0.5740342,0.644208 C01 [X(C16H15Co1F3N2O2)] 1.6735932 1.2448897 0.2830537 0.000002821 -0.000006719 0.000000816 -0.000053459 0.000030045 -0.000009177 -0.000003387 -0.000045365 -0.000027113 -0.000025217 0.000009289 -0.000029573 -0.000029735 0.000016474 -0.000033899 -0.000017566 -0.000005324 -0.000011821 0.000034012 0.000000528 -0.000029177 -0.000018788 -0.000002706 -0.000023549 -0.000012041 0.000006416 -0.000034788 -0.000007966 0.000012452 -0.000021164 0.000009729 0.000000081 -0.000006832 -0.000008046 -0.000016968 -0.000006905 -0.000009444 -0.000007004 0.000007987 0.000000236 -0.000010498 0.000003554 -0.000009255 -0.000012953 -0.000013516 0.000011115 0.000000355 0.000010513 0.000002051 -0.000016634 0.000014259 0.000009626 -0.000006419 0.000018962 0.000009492 -0.000015340 0.000019923 0.000006878 -0.000022315 0.000002018 -0.000008512 -0.000029594 0.000000710 0.000000137 -0.000025925 0.000013106 -0.000004747 -0.000013578 0.000002229 0.000007041 0.000009666 0.000019318 0.000013116 0.000014354 0.000019191 0.000018798 0.000005024 0.000007295 0.000000808 0.000018039 -0.000006075 0.000004923 0.000011471 0.000005454 0.000017220 0.000008614 0.000033349 0.000020217 0.000009854 0.000034329 0.000019440 0.000011519 0.000032531 0.000018305 -0.000001437 0.000032830 0.000002222 0.000017363 -0.000003927 0.000002544 0.000024552 -0.000003722 0.000005951 0.000020158 0.000004391 -0.000001549 0.000013532 -0.000004183 0.000002025 0.000011294 0.000026482 0.000001043 -0.000006749 -0.000000631 -0.000010035 -0.000005552 -0.000043195 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S_opt1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 7 13 28 37 38 3 7 11 4 8 5 39 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 1.9377 1.9365 1.8683 1.8666 1.4115 1.3901 1.3483 1.477 1.3933 1.09 1.3909 1.0914 1.3903 1.0904 1.335 1.0908 1.3882 1.3483 1.3933 1.0901 1.3327 1.3891 1.5134 1.3907 1.0907 1.0896 1.3351 1.3311 1.3361 1.0895 1.4011 1.402 1.4989 1.2745 1.2741 1.499 1.0964 1.1006 1.1012 1.101 1.0965 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 13 28 38 37 38 37 38 38 7 11 11 4 8 8 5 39 39 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 82.9859 91.6373 89.8852 91.7865 88.0316 93.5913 91.7849 93.5407 121.4663 124.9239 113.6098 118.6099 120.6848 120.7046 119.3292 120.0027 120.6681 118.8666 121.5197 119.6135 121.5781 122.5025 115.9191 114.759 125.0609 120.1487 124.6477 114.0423 121.308 118.3643 120.5063 121.1285 114.5591 125.0577 120.3648 119.9238 118.8146 121.2575 121.7333 116.1594 122.1073 118.3052 121.898 119.7961 111.0824 112.2076 110.8018 107.6848 107.225 107.6227 118.4533 118.4446 123.0345 120.5609 124.2171 115.2203 124.3256 120.4234 115.2459 126.6801 112.4068 109.2399 108.9364 109.5231 109.3301 107.2687 109.0576 112.37 109.1327 109.3101 107.2921 109.5458 126.8104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 7 13 7 13 1 1 1 1 37 28 37 28 13 7 13 7 -1 -1 -2 -2 174.7724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6233 183.6095 180.1868 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 28 28 38 38 7 7 37 37 38 38 7 37 38 13 28 38 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 39 39 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 3 3 3 3 7 7 7 7 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-0.1864 -179.8863 -179.443 0.8572 51.4639 172.0641 -67.6111 -129.2715 -8.6713 111.6535 0.239 179.9453 -179.7145 -0.0082 0.5946 -179.9198 -176.3655 3.1202 179.7535 -1.1109 -3.2862 175.8494 2.1741 123.9612 -119.1572 -177.3557 -55.5686 61.3129 6.5174 -173.9722 -6.1875 174.6367 -119.677 1.6888 123.4053 59.5337 -179.1005 -57.384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00066 0.00174 0.00382 0.00581 0.00748 0.00887 0.01282 0.01332 0.01371 0.01720 0.01728 0.01810 0.01849 0.01944 0.02063 0.02236 0.02451 0.02490 0.02509 0.02615 0.02722 0.02859 0.02946 0.03035 0.03135 0.03156 0.03271 0.03655 0.04070 0.04366 0.05130 0.05160 0.05468 0.05473 0.10006 0.10667 0.10718 0.11311 0.11411 0.11716 0.11979 0.12043 0.12141 0.12163 0.12183 0.12565 0.12667 0.12746 0.12844 0.13522 0.13710 0.13836 0.14253 0.14336 0.14463 0.15707 0.16648 0.17583 0.17904 0.19280 0.19549 0.19674 0.20288 0.20350 0.20402 0.20791 0.21886 0.22500 0.23777 0.23965 0.24541 0.26418 0.26946 0.28757 0.29552 0.32064 0.32715 0.32772 0.34568 0.34605 0.34711 0.34746 0.35608 0.35660 0.36859 0.36924 0.37112 0.37181 0.37202 0.37300 0.37390 0.37485 0.38529 0.39543 0.39668 0.40372 0.42136 0.44288 0.44806 0.45484 0.45963 0.49703 0.50288 0.51382 0.52138 0.56364 0.56734 0.56924 0.57737 0.66656 Angle between quadratic step and forces= 81.08 degrees. 1 2 3 0.00094079 0.00000162 0.00000000 0.00000156 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.66164 3.65941 3.53062 3.52742 2.66734 2.62695 2.54785 2.79107 2.63299 2.05972 2.62838 2.06239 2.62735 2.06057 2.52275 2.06127 2.62333 2.54795 2.63293 2.05994 2.51836 2.62494 2.85983 2.62807 2.06108 2.05907 2.52291 2.51547 2.52489 2.05877 2.64774 2.64944 2.83257 2.40852 2.40765 2.83272 2.07188 2.07984 2.08099 2.08057 2.07203 2.08006 1.44838 1.59937 1.56879 1.60198 1.53644 1.63348 1.60195 1.63259 2.11999 2.18033 1.98286 2.07013 2.10635 2.10669 2.08269 2.09444 2.10606 2.07461 2.12092 2.08765 2.12194 2.13807 2.02317 2.00292 2.18272 2.09699 2.17551 1.99041 2.11722 2.06585 2.10323 2.11409 1.99943 2.18267 2.10076 2.09307 2.07371 2.11634 2.12465 2.02736 2.13117 2.06482 2.12752 2.09084 1.93875 1.95839 1.93386 1.87945 1.87143 1.87837 2.06740 2.06725 2.14736 2.10418 2.16800 2.01097 2.16989 2.10178 2.01142 2.21099 1.96187 1.90660 1.90130 1.91154 1.90817 1.87219 1.90341 1.96123 1.90472 1.90782 1.87260 1.91193 2.21326 3.05035 3.04775 3.20459 3.14485 0.02323 3.12910 -3.12162 -0.01575 1.55966 -1.61766 -0.00080 3.11352 3.07779 -0.09107 -1.57381 1.54051 -3.00515 0.19923 -1.43547 2.94197 -0.20228 1.40368 0.00383 -3.13238 -3.13945 0.00753 3.10084 -0.00695 -0.03924 3.13616 0.04911 -3.10137 -3.09406 0.03865 0.00146 -3.13925 3.13766 -0.00304 -0.00360 3.14112 3.13710 -0.00137 0.00059 -3.13785 3.13912 0.00068 -3.09940 0.00468 0.03924 -3.13986 3.13525 -0.00042 0.00316 -3.13251 -0.01970 -3.13542 3.11334 -0.00238 -0.00026 3.12867 3.13537 -0.01888 -3.11422 0.02661 -0.00138 3.13945 -0.00325 -3.13961 -3.13187 0.01496 0.89821 3.00308 -1.18004 -2.25621 -0.15134 1.94872 0.00417 3.14064 -3.13661 -0.00014 0.01038 -3.14019 -3.07816 0.05446 3.13729 -0.01939 -0.05735 3.06915 0.03795 2.16353 -2.07969 -3.09544 -0.96986 1.07011 0.11375 -3.03639 -0.10799 3.04798 -2.08876 0.02948 2.15383 1.03906 -3.12589 -1.00154 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00009 -0.00008 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00010 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00013 -0.00002 0.00015 -0.00016 0.00000 0.00015 -0.00008 -0.00001 0.00000 -0.00006 0.00008 -0.00004 -0.00024 -0.00011 -0.00031 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0.00002 -0.00007 -0.00001 -0.00010 0.00009 -0.00007 0.00012 0.00018 0.00022 0.00015 0.00019 -0.00002 -0.00004 -0.00008 -0.00010 0.00003 0.00007 0.00004 0.00009 0.00003 -0.00004 -0.00002 -0.00008 0.00012 -0.00009 0.00019 -0.00003 0.00009 0.00009 0.00005 0.00006 -0.00022 -0.00005 -0.00018 -0.00002 -0.00004 -0.00014 -0.00004 -0.00014 0.00015 0.00015 -0.00003 -0.00003 -0.00001 0.00003 0.00010 0.00013 -0.00066 -0.00063 -0.00067 -0.00076 -0.00074 -0.00077 0.00004 0.00000 0.00004 0.00001 0.00005 0.00001 0.00028 0.00025 0.00000 -0.00039 -0.00023 -0.00063 0.00053 0.00058 0.00058 0.00056 0.00061 0.00061 0.00045 0.00042 -0.00047 -0.00009 0.00358 0.00327 0.00356 0.00322 0.00291 0.00320 3.66171 3.65944 3.53067 3.52736 2.66735 2.62686 2.54795 2.79104 2.63302 2.05974 2.62835 2.06237 2.62738 2.06057 2.52269 2.06127 2.62335 2.54794 2.63292 2.05995 2.51835 2.62495 2.85982 2.62807 2.06109 2.05906 2.52290 2.51548 2.52490 2.05878 2.64772 2.64945 2.83256 2.40855 2.40764 2.83272 2.07188 2.07983 2.08100 2.08061 2.07203 2.08002 1.44837 1.59939 1.56878 1.60198 1.53644 1.63348 1.60188 1.63255 2.11998 2.18036 1.98285 2.07016 2.10637 2.10664 2.08267 2.09453 2.10598 2.07462 2.12097 2.08759 2.12195 2.13804 2.02320 2.00291 2.18274 2.09698 2.17551 1.99044 2.11721 2.06586 2.10323 2.11409 1.99945 2.18264 2.10077 2.09306 2.07373 2.11631 2.12465 2.02736 2.13117 2.06481 2.12753 2.09084 1.93879 1.95838 1.93385 1.87945 1.87142 1.87835 2.06740 2.06724 2.14735 2.10420 2.16799 2.01096 2.16989 2.10176 2.01145 2.21088 1.96187 1.90662 1.90128 1.91156 1.90814 1.87219 1.90328 1.96121 1.90488 1.90766 1.87260 1.91208 2.21318 3.05035 3.04775 3.20453 3.14493 0.02319 3.12886 -3.12174 -0.01607 1.55962 -1.61790 -0.00066 3.11349 3.07800 -0.09104 -1.57365 1.54050 -3.00424 0.20008 -1.43457 2.94104 -0.20312 1.40276 0.00380 -3.13235 -3.13952 0.00752 3.10074 -0.00685 -0.03931 3.13628 0.04930 -3.10115 -3.09390 0.03884 0.00143 -3.13929 3.13759 -0.00314 -0.00357 3.14119 3.13714 -0.00128 0.00062 -3.13789 3.13911 0.00060 -3.09928 0.00459 0.03943 -3.13989 3.13534 -0.00033 0.00321 -3.13245 -0.01992 -3.13547 3.11315 -0.00240 -0.00030 3.12853 3.13533 -0.01902 -3.11407 0.02676 -0.00141 3.13942 -0.00326 -3.13958 -3.13178 0.01509 0.89756 3.00245 -1.18070 -2.25697 -0.15208 1.94795 0.00421 3.14064 -3.13657 -0.00014 0.01042 -3.14018 -3.07787 0.05471 3.13729 -0.01978 -0.05759 3.06852 0.03847 2.16411 -2.07911 -3.09488 -0.96924 1.07072 0.11420 -3.03597 -0.10846 3.04789 -2.08518 0.03275 2.15739 1.04227 -3.12298 -0.99834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.007255 0.000941 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.777518e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 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 -0.0288077554 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.785780 0.000000 4.122685 1.390120 0.000000 4.694381 2.393470 1.393319 0.000000 4.214282 2.740271 2.402998 1.390881 0.000000 2.916946 2.325507 2.744583 2.394728 1.390331 0.000000 1.937659 1.348265 2.388925 2.762067 2.378884 1.334980 0.000000 4.938122 2.160295 1.089959 2.163387 3.397708 3.834288 3.373447 0.000000 5.065990 3.830018 3.403744 2.170089 1.090404 2.149483 3.354991 4.318153 0.000000 2.987158 3.286952 3.833837 3.403300 2.180045 1.090775 2.060326 4.923006 2.515421 0.000000 2.781780 1.476971 2.542578 3.788374 4.211711 3.619706 2.365239 2.805278 5.299436 4.423519 0.000000 4.116822 2.537700 3.062546 4.449888 5.192934 4.844722 3.677464 2.794609 6.275500 5.731958 1.388208 0.000000 1.936475 2.371087 3.685686 4.755631 4.842575 3.896095 2.566723 4.115410 5.880841 4.417062 1.348315 2.385442 0.000000 4.683224 3.782834 4.449876 5.832042 6.503313 6.007226 4.744689 4.157942 7.592506 6.794049 2.388750 1.393286 2.751761 0.000000 4.930720 2.794915 2.787397 4.150399 5.140226 5.086705 4.103909 2.156784 6.178006 6.079499 2.156789 1.090075 3.369585 2.167905 0.000000 2.913863 3.623157 4.851045 6.015643 6.171451 5.217366 3.893675 5.097485 7.213180 5.675230 2.326062 2.743587 1.332661 2.386539 3.833357 0.000000 4.213074 4.217618 5.202351 6.513766 6.932586 6.173885 4.842589 5.154936 8.012828 6.780564 2.745778 2.408659 2.379008 1.389061 3.404093 1.390716 0.000000 2.988143 4.430007 5.740767 6.806089 6.782309 5.679396 4.418697 6.091777 7.772432 5.949871 3.288616 3.832849 2.060869 3.394244 4.922067 1.090679 2.176253 0.000000 5.064734 5.304659 6.284026 7.602119 8.012203 7.215118 5.880405 6.191792 9.089291 7.770151 3.834736 3.409236 3.354910 2.171698 4.325095 2.151124 1.089611 2.511957 0.000000 6.194754 5.040288 5.427756 6.816238 7.671739 7.339124 6.132211 4.869120 8.745535 8.192159 3.772296 2.502804 4.264891 1.513356 2.714872 3.790899 2.530075 4.700280 2.774720 0.000000 6.759333 5.263141 5.416665 6.751214 7.722472 7.552279 6.442545 4.725085 8.760058 8.466676 4.194892 2.872300 4.902969 2.350782 2.708080 4.627712 3.493152 5.580287 3.812324 1.335064 0.000000 6.857098 6.126426 6.656750 8.049018 8.821698 8.365035 7.098769 6.163681 9.906123 9.140335 4.749351 3.635184 4.938590 2.363249 4.008598 4.132063 2.743710 4.821763 2.440671 1.331128 2.152677 0.000000 6.766477 5.390921 5.598759 6.946707 7.894883 7.684506 6.547034 4.928557 8.941356 8.582383 4.268314 2.993519 4.889661 2.347685 2.948341 4.538192 3.376564 5.453756 3.627715 1.336113 2.150360 2.152673 0.000000 3.202034 5.933075 7.194637 7.474883 6.589535 5.209339 4.827837 8.092584 7.094620 4.580269 5.926545 7.182954 4.821742 7.453198 8.080261 5.196116 6.574160 4.568323 7.076571 8.937108 9.600537 9.302848 9.590692 0.000000 4.290295 7.012931 8.260316 8.487520 7.537684 6.175823 5.883595 9.171014 7.962350 5.454876 7.005334 8.245980 5.875977 8.461249 9.156262 6.158916 7.516724 5.438423 7.937126 9.928529 10.604214 10.224910 10.602524 1.089457 0.000000 2.821294 5.583399 6.939640 7.473757 6.814879 5.433267 4.716712 7.711017 7.496926 5.061495 5.243083 6.366315 3.987342 6.427048 7.351325 4.075664 5.412425 3.306345 5.807619 7.865556 8.619926 8.114404 8.540736 1.401122 2.145833 0.000000 2.820942 5.246797 6.373360 6.442350 5.421326 4.082959 3.990579 7.358969 5.817630 3.312176 5.577468 6.930565 4.712951 7.457732 7.700324 5.425409 6.807240 5.056678 7.488169 8.970293 9.530213 9.524544 9.558006 1.402021 2.146543 2.463852 0.000000 1.868323 4.011293 5.106662 5.192012 4.233526 2.864780 2.729841 6.101855 4.741173 2.236561 4.482010 5.862400 3.800608 6.536884 6.558583 4.734390 6.067017 4.608144 6.873439 8.044276 8.551259 8.723829 8.577983 2.367163 3.317666 2.887577 1.274071 0.000000 4.158599 6.823259 8.205989 8.852289 8.269302 6.897231 6.092688 8.888514 8.981570 6.559002 6.250936 7.200235 4.916789 6.987451 8.249644 4.610338 5.781023 3.611771 5.902606 8.309777 9.153269 8.323732 9.019579 2.519051 2.702919 1.498929 3.827020 4.382361 0.000000 4.984096 7.724971 9.092654 9.640206 8.944630 7.556227 6.884228 9.830419 9.571051 7.085324 7.256493 8.254641 5.938820 8.076171 9.292133 5.696288 6.873630 4.704970 6.976147 9.402241 10.229844 9.400978 10.115092 2.636655 2.356291 2.168348 4.036180 4.853064 1.096391 0.000000 4.447092 6.974417 8.348638 9.069651 8.572303 7.232261 6.354237 8.966275 9.326726 6.974155 6.293589 7.148058 4.964333 6.833548 8.209377 4.517613 5.588407 3.498444 5.621064 8.092343 9.059335 8.051189 8.685638 3.249870 3.495203 2.131986 4.451950 4.870870 1.100603 1.794413 0.000000 4.410136 6.916594 8.301897 9.046133 8.565438 7.221557 6.316324 8.909707 9.335349 6.980481 6.200389 7.026330 4.868674 6.682441 8.090929 4.377434 5.425328 3.345813 5.436788 7.930450 8.712744 7.834031 8.762101 3.219216 3.442747 2.128566 4.456645 4.894745 1.101215 1.792776 1.773013 0.000000 4.160067 6.257388 7.210868 7.007609 5.796866 4.622133 4.923587 8.260330 5.920560 3.623786 6.819341 8.198499 6.090516 8.837192 8.879458 6.889692 8.261983 6.553749 8.972252 10.348516 10.844805 10.960650 10.908215 2.518168 2.700916 3.825485 1.499008 2.345079 5.030066 4.984076 5.688988 5.702770 0.000000 4.465483 6.325072 7.173485 6.853211 5.594920 4.528294 4.990916 8.236941 5.614414 3.496809 7.009352 8.394073 6.384350 9.113984 9.013944 7.265258 8.618729 7.002153 9.374438 10.616800 11.148880 11.301296 11.052983 3.222948 3.454093 4.427035 2.130019 2.638931 5.656235 5.644490 6.156695 6.432028 1.100992 0.000000 4.982497 7.259908 8.263531 8.096583 6.890856 5.708234 5.943197 9.300763 6.997601 4.718247 7.715742 9.078171 6.876580 9.616397 9.814507 7.541597 8.928223 7.072957 9.551711 11.127519 11.662376 11.650780 11.725517 2.633707 2.351379 4.033368 2.168030 3.277633 4.983730 4.699549 5.694528 5.688173 1.096471 1.792437 0.000000 4.399189 6.187637 7.027495 6.707169 5.455018 4.393782 4.861161 8.090069 5.482711 3.374533 6.881666 8.250884 6.289195 8.982259 8.853409 7.181553 8.514586 6.949207 9.279425 10.475262 10.840875 11.144597 11.088398 3.245147 3.480509 4.478239 2.130776 2.625411 5.733721 5.736340 6.479900 6.259947 1.100722 1.773196 1.794827 0.000000 1.866630 4.484141 5.864783 6.542464 6.062392 4.732358 3.798459 6.563648 6.868238 4.602009 4.009976 5.105530 2.731230 5.187253 6.099077 2.869787 4.238672 2.247819 4.748263 6.644394 7.406898 6.972218 7.295161 2.365582 3.316700 1.274536 2.885328 2.722470 2.345060 3.277678 2.614742 2.649230 4.379711 4.857529 4.849894 4.902576 0.000000 1.411494 3.114518 4.365734 4.925158 4.472543 3.260382 2.394969 5.141691 5.294082 3.326433 3.082031 4.299075 2.356795 4.826400 5.078277 3.182410 4.378141 3.257120 5.189824 6.287844 6.640299 6.895801 7.083285 3.448729 4.445363 3.151559 3.129261 2.376390 4.389182 5.161440 4.932413 4.359384 4.361989 4.927916 5.120801 4.326690 2.408745 0.000000 5.784920 3.387316 2.157123 1.091371 2.161981 3.392278 3.853431 2.495609 2.517621 4.324012 4.691089 5.144943 5.757112 6.537618 4.643834 6.977604 7.356129 7.816853 8.434761 7.357839 7.167433 8.639933 7.386079 8.541394 9.541584 8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 0.3423524 0.1332419 0.0978099 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. 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= 449 449 449 449 449 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2559.58670850193 -2559.58670850 1 2.546263262965e+03 -1.119511084759e+04 3.502340528549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526775018 LenY= 7526566626 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 12008 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 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= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 1.37D+02 4.50D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 1.22D+01 9.35D-01. 117 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 1.06D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 2.11D-02 2.33D-02. 117 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 2.45D-04 1.80D-03. 117 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 1.83D-06 1.06D-04. 117 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 1.16D-08 8.52D-06. 68 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 6.62D-11 6.55D-07. 4 vectors produced by pass 8 Test12= 3.21D-14 1.00D-09 XBig12= 3.27D-13 4.59D-08. 1 vectors produced by pass 9 Test12= 3.21D-14 1.00D-09 XBig12= 1.68D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 892 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.910 17.876 380.704 -8.247 -1.193 150.781 278.478 12.301 281.880 -4.529 -1.285 140.501 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT10188.200S 2025-11-25T10:55:46.000 -24.86573 -24.86243 -24.86137 -19.27743 -19.27720 -14.52089 -14.51349 -10.56534 -10.39364 -10.39353 -10.38938 -10.38283 -10.37338 -10.36531 -10.36500 -10.34910 -10.34405 -10.34118 -10.33640 -10.33019 -10.29714 -10.29705 -10.28561 -3.86398 -2.54293 -2.53974 -2.52786 -1.42584 -1.33060 -1.32684 -1.15261 -1.13496 -1.11181 -1.08169 -0.95974 -0.93024 -0.92687 -0.88276 -0.87152 -0.84207 -0.83436 -0.79839 -0.78993 -0.76884 -0.74432 -0.74021 -0.70405 -0.70373 -0.69291 -0.67887 -0.65512 -0.63281 -0.62684 -0.61017 -0.60399 -0.59306 -0.58833 -0.57872 -0.57794 -0.57314 -0.56699 -0.55832 -0.55014 -0.54889 -0.53997 -0.53260 -0.53096 -0.52820 -0.52062 -0.51649 -0.51480 -0.50450 -0.49235 -0.49176 -0.48550 -0.47610 -0.46838 -0.46787 -0.45562 -0.45473 -0.43791 -0.43462 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2.24748 2.28040 2.28905 2.31077 2.32227 2.33493 2.33984 2.35611 2.36391 2.36933 2.37326 2.37514 2.43309 2.44250 2.45138 2.45854 2.46793 2.47603 2.49836 2.50633 2.51994 2.53193 2.55490 2.58460 2.59701 2.61650 2.63105 2.63929 2.65619 2.67583 2.69771 2.70079 2.72522 2.74353 2.78345 2.78957 2.80130 2.81171 2.81980 2.83066 2.83796 2.84369 2.86535 2.88559 2.89142 2.91398 2.92126 2.93457 2.97908 2.98270 2.98817 2.99950 3.01998 3.05291 3.07528 3.09871 3.10891 3.11209 3.11693 3.11845 3.12321 3.12520 3.13318 3.13676 3.14770 3.16070 3.18042 3.19352 3.19841 3.21168 3.25157 3.27970 3.33562 3.47855 3.50223 3.51006 3.51221 3.61509 3.62871 3.67700 3.68927 3.73903 3.74888 3.78354 3.92154 3.96335 4.92759 4.94164 4.95536 4.96069 5.03201 5.04050 5.12331 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.686866 0.149175 -0.059292 0.067373 -0.041507 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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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4056 39.7277 46.1511 73.4342 77.1025 81.0987 89.5198 94.5300 120.4325 123.0539 165.8723 172.2008 174.0220 198.4813 216.3733 247.3602 269.6871 276.0965 287.7483 305.0701 367.3207 371.8638 380.8642 408.8388 426.3646 440.9240 452.7831 457.6302 484.7147 511.4753 519.2924 561.0642 576.9078 604.5014 662.7191 673.9413 679.9937 684.0214 689.1223 705.4035 710.0025 726.8099 754.5699 778.5191 785.7243 790.9799 810.3865 826.3229 871.0540 897.9182 932.0748 942.4154 981.4795 987.3109 1032.2300 1037.9763 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Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C16H15CoF3N2O2)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC)geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 chk=2_S_opt1.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 987 A 987 1558 1133 97 97 2586.9522296560 39 39 39 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 -0.0288077554 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785780 0.000000 4.122685 1.390120 0.000000 4.694381 2.393470 1.393319 0.000000 4.214282 2.740271 2.402998 1.390881 0.000000 2.916946 2.325507 2.744583 2.394728 1.390331 0.000000 1.937659 1.348265 2.388925 2.762067 2.378884 1.334980 0.000000 4.938122 2.160295 1.089959 2.163387 3.397708 3.834288 3.373447 0.000000 5.065990 3.830018 3.403744 2.170089 1.090404 2.149483 3.354991 4.318153 0.000000 2.987158 3.286952 3.833837 3.403300 2.180045 1.090775 2.060326 4.923006 2.515421 0.000000 2.781780 1.476971 2.542578 3.788374 4.211711 3.619706 2.365239 2.805278 5.299436 4.423519 0.000000 4.116822 2.537700 3.062546 4.449888 5.192934 4.844722 3.677464 2.794609 6.275500 5.731958 1.388208 0.000000 1.936475 2.371087 3.685686 4.755631 4.842575 3.896095 2.566723 4.115410 5.880841 4.417062 1.348315 2.385442 0.000000 4.683224 3.782834 4.449876 5.832042 6.503313 6.007226 4.744689 4.157942 7.592506 6.794049 2.388750 1.393286 2.751761 0.000000 4.930720 2.794915 2.787397 4.150399 5.140226 5.086705 4.103909 2.156784 6.178006 6.079499 2.156789 1.090075 3.369585 2.167905 0.000000 2.913863 3.623157 4.851045 6.015643 6.171451 5.217366 3.893675 5.097485 7.213180 5.675230 2.326062 2.743587 1.332661 2.386539 3.833357 0.000000 4.213074 4.217618 5.202351 6.513766 6.932586 6.173885 4.842589 5.154936 8.012828 6.780564 2.745778 2.408659 2.379008 1.389061 3.404093 1.390716 0.000000 2.988143 4.430007 5.740767 6.806089 6.782309 5.679396 4.418697 6.091777 7.772432 5.949871 3.288616 3.832849 2.060869 3.394244 4.922067 1.090679 2.176253 0.000000 5.064734 5.304659 6.284026 7.602119 8.012203 7.215118 5.880405 6.191792 9.089291 7.770151 3.834736 3.409236 3.354910 2.171698 4.325095 2.151124 1.089611 2.511957 0.000000 6.194754 5.040288 5.427756 6.816238 7.671739 7.339124 6.132211 4.869120 8.745535 8.192159 3.772296 2.502804 4.264891 1.513356 2.714872 3.790899 2.530075 4.700280 2.774720 0.000000 6.759333 5.263141 5.416665 6.751214 7.722472 7.552279 6.442545 4.725085 8.760058 8.466676 4.194892 2.872300 4.902969 2.350782 2.708080 4.627712 3.493152 5.580287 3.812324 1.335064 0.000000 6.857098 6.126426 6.656750 8.049018 8.821698 8.365035 7.098769 6.163681 9.906123 9.140335 4.749351 3.635184 4.938590 2.363249 4.008598 4.132063 2.743710 4.821763 2.440671 1.331128 2.152677 0.000000 6.766477 5.390921 5.598759 6.946707 7.894883 7.684506 6.547034 4.928557 8.941356 8.582383 4.268314 2.993519 4.889661 2.347685 2.948341 4.538192 3.376564 5.453756 3.627715 1.336113 2.150360 2.152673 0.000000 3.202034 5.933075 7.194637 7.474883 6.589535 5.209339 4.827837 8.092584 7.094620 4.580269 5.926545 7.182954 4.821742 7.453198 8.080261 5.196116 6.574160 4.568323 7.076571 8.937108 9.600537 9.302848 9.590692 0.000000 4.290295 7.012931 8.260316 8.487520 7.537684 6.175823 5.883595 9.171014 7.962350 5.454876 7.005334 8.245980 5.875977 8.461249 9.156262 6.158916 7.516724 5.438423 7.937126 9.928529 10.604214 10.224910 10.602524 1.089457 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4.478239 2.130776 2.625411 5.733721 5.736340 6.479900 6.259947 1.100722 1.773196 1.794827 0.000000 1.866630 4.484141 5.864783 6.542464 6.062392 4.732358 3.798459 6.563648 6.868238 4.602009 4.009976 5.105530 2.731230 5.187253 6.099077 2.869787 4.238672 2.247819 4.748263 6.644394 7.406898 6.972218 7.295161 2.365582 3.316700 1.274536 2.885328 2.722470 2.345060 3.277678 2.614742 2.649230 4.379711 4.857529 4.849894 4.902576 0.000000 1.411494 3.114518 4.365734 4.925158 4.472543 3.260382 2.394969 5.141691 5.294082 3.326433 3.082031 4.299075 2.356795 4.826400 5.078277 3.182410 4.378141 3.257120 5.189824 6.287844 6.640299 6.895801 7.083285 3.448729 4.445363 3.151559 3.129261 2.376390 4.389182 5.161440 4.932413 4.359384 4.361989 4.927916 5.120801 4.326690 2.408745 0.000000 5.784920 3.387316 2.157123 1.091371 2.161981 3.392278 3.853431 2.495609 2.517621 4.324012 4.691089 5.144943 5.757112 6.537618 4.643834 6.977604 7.356129 7.816853 8.434761 7.357839 7.167433 8.639933 7.386079 8.541394 9.541584 8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 C16H15CoF3N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:-1.4113,-.084,-.0463;.4999,1.9427,-.0314;1.0637,3.2131,-.0587;.2164,4.3191,-.0606;-1.1603,4.1228,-.0334;-1.6525,2.8227,-.0094;-.8366,1.7661,-.0113;2.1458,3.3409,-.0834;-1.856,4.9624,-.0334;-2.7203,2.6006,.009;1.2638,.6786,-.0233;2.6489,.5937,.014;.4943,-.4283,-.0449;3.2345,-.6705,.0249;3.2582,1.4972,.0397;1.0536,-1.6379,-.0336;2.4338,-1.8053,-.001;.3671,-2.4853,-.0505;2.8574,-2.8091,.0084;4.744,-.7749,.0484;5.2616,-.0324,1.0298;5.159,-2.0271,.2268;5.268,-.3348,-1.0992;-4.1391,-1.7531,.1154;-5.0617,-2.3213,.2293;-2.9391,-2.4558,-.0559;-4.2163,-.3535,.0854;-3.2107,.4189,-.0384;-2.9322,-3.9542,-.0945;-3.9398,-4.379,-.0149;-2.4642,-4.2907,-1.0321;-2.3117,-4.3301,.7339;-5.5438,.3358,.1828;-5.7055,.9348,-.7267;-6.3732,-.3712,.3036;-5.5269,1.0326,1.0347;-1.7992,-1.9036,-.1976;-1.3697,-.1207,1.3641;.6346,5.3269,-.084;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 0.3423524 0.1332419 0.0978099 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= 1095 1095 1095 1095 1095 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2560.48466949077 -2560.55860183624 -0.073932345470 -2561.08852455586 -0.529922719622 -2561.09027704634 -0.001752490480 -2561.09053220201 -0.000255155669 -2561.09099328491 -0.000461082900 -2561.09106645421 -0.000073169297 -2561.09107343442 -0.000006980212 -2561.09107405571 -0.000000621286 -2561.09107419277 -0.000000137068 -2561.09107423963 -0.000000046856 -2561.09107425914 -0.000000019509 -2561.09107426607 -0.000000006926 -2561.09107426857 -0.000000002507 -2561.09107426942 -0.000000000844 -2561.09107426951 -0.000000000091 -2561.09107426961 -0.000000000107 -2561.09107427 17 2.553311575204e+03 -1.120546384359e+04 3.504140846342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524606814 LenY= 7523321992 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. 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2.52577 2.53157 2.53450 2.54102 2.55046 2.55779 2.56627 2.57746 2.59220 2.61150 2.62369 2.63458 2.64233 2.65297 2.65808 2.67896 2.68277 2.69002 2.69483 2.71124 2.71574 2.72395 2.73259 2.74277 2.74767 2.76518 2.77619 2.77779 2.77989 2.78989 2.79848 2.80881 2.81565 2.82243 2.83544 2.84251 2.84456 2.85460 2.85958 2.86270 2.87035 2.87488 2.88172 2.88507 2.88825 2.89258 2.89581 2.90899 2.91070 2.91893 2.92093 2.92172 2.92921 2.93979 2.94041 2.94429 2.95054 2.95823 2.96714 2.97368 2.98676 2.98824 2.99494 2.99814 3.00130 3.00727 3.01352 3.02009 3.02636 3.04005 3.04075 3.04379 3.04677 3.05275 3.05968 3.06193 3.06843 3.07953 3.08275 3.08553 3.08620 3.09163 3.10003 3.10370 3.11370 3.11759 3.12322 3.13363 3.13747 3.14510 3.14988 3.15866 3.16306 3.17024 3.17116 3.17745 3.18020 3.18765 3.19989 3.20172 3.21207 3.21629 3.22563 3.22906 3.23263 3.23649 3.23723 3.24045 3.24446 3.24974 3.25908 3.26431 3.27125 3.27513 3.28066 3.28348 3.28760 3.29268 3.30496 3.30878 3.31847 3.31974 3.32157 3.33167 3.33459 3.34173 3.34899 3.36249 3.36609 3.37984 3.38545 3.38944 3.39072 3.40279 3.40542 3.41276 3.41693 3.42051 3.43608 3.44531 3.45426 3.45978 3.46852 3.46939 3.47752 3.47957 3.48608 3.49839 3.50406 3.50628 3.51638 3.52464 3.52520 3.53799 3.54475 3.55455 3.55725 3.56549 3.56917 3.57651 3.58223 3.58274 3.59273 3.59515 3.59740 3.60516 3.61053 3.61435 3.62214 3.62578 3.63259 3.63655 3.64060 3.65080 3.65677 3.66416 3.66966 3.67472 3.67917 3.69433 3.70580 3.71479 3.72289 3.72424 3.73382 3.74467 3.75363 3.76469 3.76830 3.77852 3.78151 3.78300 3.78969 3.79906 3.81821 3.82572 3.83255 3.84617 3.84837 3.86451 3.87381 3.88226 3.88721 3.89203 3.89325 3.90142 3.90828 3.92342 3.92777 3.93442 3.93899 3.94123 3.94539 3.95016 3.95394 3.95829 3.96268 3.97273 3.98129 3.98553 3.99100 4.00054 4.00290 4.00520 4.00914 4.01487 4.02016 4.02441 4.03295 4.04886 4.04973 4.05351 4.06155 4.08086 4.08367 4.08802 4.09613 4.09898 4.10695 4.11347 4.11963 4.12586 4.12876 4.13472 4.13787 4.14319 4.14915 4.15225 4.16273 4.16839 4.17491 4.18341 4.19617 4.19942 4.20352 4.20683 4.21983 4.22354 4.23084 4.24462 4.24929 4.25148 4.26136 4.27433 4.28346 4.28615 4.29151 4.30568 4.30918 4.33095 4.33700 4.35975 4.37566 4.37725 4.38487 4.40025 4.41001 4.41034 4.42866 4.44130 4.44533 4.44894 4.45777 4.46074 4.47063 4.47484 4.48074 4.48853 4.49180 4.49800 4.50111 4.50939 4.51534 4.53333 4.54555 4.55868 4.56736 4.59858 4.60155 4.61814 4.62600 4.62971 4.64748 4.65625 4.68052 4.69071 4.69889 4.70576 4.72266 4.73208 4.74444 4.75191 4.76524 4.78496 4.79082 4.80067 4.81615 4.81996 4.83633 4.84624 4.85732 4.85981 4.86806 4.89783 4.91470 4.92949 4.93630 4.94359 4.95703 4.96002 4.97328 4.98212 4.99767 5.00142 5.00813 5.04148 5.06182 5.07368 5.08380 5.10676 5.12044 5.12830 5.14220 5.15145 5.16474 5.17096 5.18299 5.18548 5.18836 5.19263 5.21860 5.22630 5.23325 5.23950 5.25328 5.25669 5.26996 5.27620 5.27947 5.28263 5.30496 5.30849 5.31394 5.32660 5.33676 5.34726 5.34902 5.36723 5.37482 5.38889 5.39631 5.40325 5.40767 5.41673 5.42783 5.43451 5.46240 5.46947 5.47873 5.49398 5.49508 5.51179 5.51775 5.56503 5.57951 5.58203 5.59631 5.61223 5.62621 5.64249 5.66955 5.67761 5.68451 5.69792 5.70987 5.72186 5.72303 5.73203 5.75605 5.76770 5.78501 5.79300 5.86001 5.87114 5.88985 5.92110 5.94833 5.99622 6.09392 6.09991 6.11077 6.13069 6.15166 6.17425 6.20913 6.29021 6.34766 6.42156 6.45097 6.52270 6.61503 6.63269 6.68688 6.77980 6.86845 6.87181 6.91051 6.91328 6.91758 6.92052 6.92538 6.92645 6.92969 6.93775 6.94858 6.95006 6.97593 6.99598 7.05058 7.05618 7.08707 7.13217 7.16439 7.21481 7.28805 7.30024 7.38174 7.43803 7.44043 7.45339 7.51501 7.59159 7.67567 7.70906 8.35473 8.38693 8.39346 8.53538 8.56103 8.65140 8.76588 8.84485 8.86883 8.97055 9.02435 9.06347 9.07957 9.17350 9.23417 10.07228 10.07370 10.08444 10.09944 10.13667 10.13855 10.14327 10.18938 10.24542 10.60935 10.69766 10.78472 10.79376 11.05963 11.07295 11.19322 22.87578 22.96116 23.00590 23.14994 23.18964 23.20862 23.21278 23.27289 23.34605 23.42466 23.50473 23.58055 23.69794 23.71633 23.75715 23.85318 32.94019 33.06883 44.34122 44.37446 57.23833 57.34374 57.48640 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.272688 0.161126 -0.138593 -0.068528 -0.134321 0.044493 -0.063456 0.146814 0.160466 0.174745 0.182912 -0.126939 -0.041597 -0.013195 0.147000 0.051484 -0.092187 0.174298 0.153468 0.565284 -0.181010 -0.178282 -0.179509 -0.310018 0.129814 0.329365 0.330811 -0.430649 -0.234702 0.102892 0.107304 0.107698 -0.235070 0.107694 0.102698 0.107116 -0.439506 0.042623 0.164769 1.00000 -3.7282 3.9364 -0.7904 5.4790 -108.3364 -86.2525 -144.7532 6.4896 0.0319 -0.5303 4.7776 26.8615 -31.6391 6.4896 0.0319 -0.5303 -179.9067 76.4562 -3.8632 -16.4919 -2.3450 3.5525 8.7134 -12.9725 -3.2603 -0.2637 -7674.4965 -2757.1061 -237.7217 94.8108 -26.4601 14.5220 -7.9912 16.6068 4.5350 -1724.2037 -1459.2579 -709.6163 -4.2178 -1.4866 -34.8261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2561.0910743 RMSD=4.908e-09 Dipole=1.7605151,1.2137201,0.2720869 Quadrupole=2.2978586,21.2258994,-23.523758,-1.0651945,-0.1980086,-0.2413876 PG=C01 [X(C16H15Co1F3N2O2)] 0 0.4578094067 -0.364792536 0.4105313141 0 -0.9901812558 2.0148999162 0.379636991 0 -1.2770531563 3.3750481825 0.3912390472 0 -0.2182745821 4.280446646 0.3671690683 0 1.0870281896 3.801486592 0.3306800093 0 1.2977919629 2.4272415104 0.3236314858 0 0.2800258257 1.5637530671 0.3503064433 0 -2.3085618664 3.72569221 0.4236376114 0 1.9420752021 4.4778527168 0.3105651922 0 2.2956690434 1.9874339983 0.2991125468 0 -2.0002753737 0.9375113255 0.3993260775 0 -3.3731088545 1.142222746 0.3760281873 0 -1.4776200759 -0.304948576 0.43217192 0 -4.2089096521 0.0275693262 0.3912385767 0 -3.7814486845 2.1523205662 0.3410234788 0 -2.2763467008 -1.3716429609 0.4457717891 0 -3.6614955982 -1.2485328519 0.4285420661 0 -1.7809538463 -2.3430138325 0.4703676947 0 -4.2846867479 -2.1422689292 0.4395218513 0 -5.7073586094 0.2393076172 0.3832286397 0 -6.0712180137 1.0592941024 -0.6055204613 0 -6.3758517996 -0.9014353326 0.2291996326 0 -6.114161004 0.7951275132 1.5281193744 0 2.7766065407 -2.567266169 0.2514301878 0 3.5593079029 -3.3166309481 0.138527323 0 1.4589008907 -3.0022747744 0.4452366529 0 3.1435149164 -1.2141214799 0.2577537454 0 2.3221675343 -0.2475799698 0.3779375666 0 1.140950721 -4.4657267023 0.5085244673 0 2.0371349724 -5.0920203356 0.4267792137 0 0.6247769434 -4.6840864007 1.4557365337 0 0.4456332058 -4.7159976594 -0.3079144598 0 4.5840892816 -0.8176770776 0.1369093904 0 4.8779941399 -0.2526092818 1.0349641836 0 5.2467782791 -1.6834025511 0.0202420297 0 4.7019079422 -0.14476897 -0.7261680076 0 0.4605640598 -2.222951226 0.5881406845 0 0.3920837307 -0.4120157204 -0.9986406823 0 -0.4174239598 5.3534410992 0.377845435 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C16H15CoF3N2O2)] RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 chk=2_S_opt1.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 987 A 987 1558 1133 97 97 2586.9522296560 39 39 39 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785780 0.000000 4.122685 1.390120 0.000000 4.694381 2.393470 1.393319 0.000000 4.214282 2.740271 2.402998 1.390881 0.000000 2.916946 2.325507 2.744583 2.394728 1.390331 0.000000 1.937659 1.348265 2.388925 2.762067 2.378884 1.334980 0.000000 4.938122 2.160295 1.089959 2.163387 3.397708 3.834288 3.373447 0.000000 5.065990 3.830018 3.403744 2.170089 1.090404 2.149483 3.354991 4.318153 0.000000 2.987158 3.286952 3.833837 3.403300 2.180045 1.090775 2.060326 4.923006 2.515421 0.000000 2.781780 1.476971 2.542578 3.788374 4.211711 3.619706 2.365239 2.805278 5.299436 4.423519 0.000000 4.116822 2.537700 3.062546 4.449888 5.192934 4.844722 3.677464 2.794609 6.275500 5.731958 1.388208 0.000000 1.936475 2.371087 3.685686 4.755631 4.842575 3.896095 2.566723 4.115410 5.880841 4.417062 1.348315 2.385442 0.000000 4.683224 3.782834 4.449876 5.832042 6.503313 6.007226 4.744689 4.157942 7.592506 6.794049 2.388750 1.393286 2.751761 0.000000 4.930720 2.794915 2.787397 4.150399 5.140226 5.086705 4.103909 2.156784 6.178006 6.079499 2.156789 1.090075 3.369585 2.167905 0.000000 2.913863 3.623157 4.851045 6.015643 6.171451 5.217366 3.893675 5.097485 7.213180 5.675230 2.326062 2.743587 1.332661 2.386539 3.833357 0.000000 4.213074 4.217618 5.202351 6.513766 6.932586 6.173885 4.842589 5.154936 8.012828 6.780564 2.745778 2.408659 2.379008 1.389061 3.404093 1.390716 0.000000 2.988143 4.430007 5.740767 6.806089 6.782309 5.679396 4.418697 6.091777 7.772432 5.949871 3.288616 3.832849 2.060869 3.394244 4.922067 1.090679 2.176253 0.000000 5.064734 5.304659 6.284026 7.602119 8.012203 7.215118 5.880405 6.191792 9.089291 7.770151 3.834736 3.409236 3.354910 2.171698 4.325095 2.151124 1.089611 2.511957 0.000000 6.194754 5.040288 5.427756 6.816238 7.671739 7.339124 6.132211 4.869120 8.745535 8.192159 3.772296 2.502804 4.264891 1.513356 2.714872 3.790899 2.530075 4.700280 2.774720 0.000000 6.759333 5.263141 5.416665 6.751214 7.722472 7.552279 6.442545 4.725085 8.760058 8.466676 4.194892 2.872300 4.902969 2.350782 2.708080 4.627712 3.493152 5.580287 3.812324 1.335064 0.000000 6.857098 6.126426 6.656750 8.049018 8.821698 8.365035 7.098769 6.163681 9.906123 9.140335 4.749351 3.635184 4.938590 2.363249 4.008598 4.132063 2.743710 4.821763 2.440671 1.331128 2.152677 0.000000 6.766477 5.390921 5.598759 6.946707 7.894883 7.684506 6.547034 4.928557 8.941356 8.582383 4.268314 2.993519 4.889661 2.347685 2.948341 4.538192 3.376564 5.453756 3.627715 1.336113 2.150360 2.152673 0.000000 3.202034 5.933075 7.194637 7.474883 6.589535 5.209339 4.827837 8.092584 7.094620 4.580269 5.926545 7.182954 4.821742 7.453198 8.080261 5.196116 6.574160 4.568323 7.076571 8.937108 9.600537 9.302848 9.590692 0.000000 4.290295 7.012931 8.260316 8.487520 7.537684 6.175823 5.883595 9.171014 7.962350 5.454876 7.005334 8.245980 5.875977 8.461249 9.156262 6.158916 7.516724 5.438423 7.937126 9.928529 10.604214 10.224910 10.602524 1.089457 0.000000 2.821294 5.583399 6.939640 7.473757 6.814879 5.433267 4.716712 7.711017 7.496926 5.061495 5.243083 6.366315 3.987342 6.427048 7.351325 4.075664 5.412425 3.306345 5.807619 7.865556 8.619926 8.114404 8.540736 1.401122 2.145833 0.000000 2.820942 5.246797 6.373360 6.442350 5.421326 4.082959 3.990579 7.358969 5.817630 3.312176 5.577468 6.930565 4.712951 7.457732 7.700324 5.425409 6.807240 5.056678 7.488169 8.970293 9.530213 9.524544 9.558006 1.402021 2.146543 2.463852 0.000000 1.868323 4.011293 5.106662 5.192012 4.233526 2.864780 2.729841 6.101855 4.741173 2.236561 4.482010 5.862400 3.800608 6.536884 6.558583 4.734390 6.067017 4.608144 6.873439 8.044276 8.551259 8.723829 8.577983 2.367163 3.317666 2.887577 1.274071 0.000000 4.158599 6.823259 8.205989 8.852289 8.269302 6.897231 6.092688 8.888514 8.981570 6.559002 6.250936 7.200235 4.916789 6.987451 8.249644 4.610338 5.781023 3.611771 5.902606 8.309777 9.153269 8.323732 9.019579 2.519051 2.702919 1.498929 3.827020 4.382361 0.000000 4.984096 7.724971 9.092654 9.640206 8.944630 7.556227 6.884228 9.830419 9.571051 7.085324 7.256493 8.254641 5.938820 8.076171 9.292133 5.696288 6.873630 4.704970 6.976147 9.402241 10.229844 9.400978 10.115092 2.636655 2.356291 2.168348 4.036180 4.853064 1.096391 0.000000 4.447092 6.974417 8.348638 9.069651 8.572303 7.232261 6.354237 8.966275 9.326726 6.974155 6.293589 7.148058 4.964333 6.833548 8.209377 4.517613 5.588407 3.498444 5.621064 8.092343 9.059335 8.051189 8.685638 3.249870 3.495203 2.131986 4.451950 4.870870 1.100603 1.794413 0.000000 4.410136 6.916594 8.301897 9.046133 8.565438 7.221557 6.316324 8.909707 9.335349 6.980481 6.200389 7.026330 4.868674 6.682441 8.090929 4.377434 5.425328 3.345813 5.436788 7.930450 8.712744 7.834031 8.762101 3.219216 3.442747 2.128566 4.456645 4.894745 1.101215 1.792776 1.773013 0.000000 4.160067 6.257388 7.210868 7.007609 5.796866 4.622133 4.923587 8.260330 5.920560 3.623786 6.819341 8.198499 6.090516 8.837192 8.879458 6.889692 8.261983 6.553749 8.972252 10.348516 10.844805 10.960650 10.908215 2.518168 2.700916 3.825485 1.499008 2.345079 5.030066 4.984076 5.688988 5.702770 0.000000 4.465483 6.325072 7.173485 6.853211 5.594920 4.528294 4.990916 8.236941 5.614414 3.496809 7.009352 8.394073 6.384350 9.113984 9.013944 7.265258 8.618729 7.002153 9.374438 10.616800 11.148880 11.301296 11.052983 3.222948 3.454093 4.427035 2.130019 2.638931 5.656235 5.644490 6.156695 6.432028 1.100992 0.000000 4.982497 7.259908 8.263531 8.096583 6.890856 5.708234 5.943197 9.300763 6.997601 4.718247 7.715742 9.078171 6.876580 9.616397 9.814507 7.541597 8.928223 7.072957 9.551711 11.127519 11.662376 11.650780 11.725517 2.633707 2.351379 4.033368 2.168030 3.277633 4.983730 4.699549 5.694528 5.688173 1.096471 1.792437 0.000000 4.399189 6.187637 7.027495 6.707169 5.455018 4.393782 4.861161 8.090069 5.482711 3.374533 6.881666 8.250884 6.289195 8.982259 8.853409 7.181553 8.514586 6.949207 9.279425 10.475262 10.840875 11.144597 11.088398 3.245147 3.480509 4.478239 2.130776 2.625411 5.733721 5.736340 6.479900 6.259947 1.100722 1.773196 1.794827 0.000000 1.866630 4.484141 5.864783 6.542464 6.062392 4.732358 3.798459 6.563648 6.868238 4.602009 4.009976 5.105530 2.731230 5.187253 6.099077 2.869787 4.238672 2.247819 4.748263 6.644394 7.406898 6.972218 7.295161 2.365582 3.316700 1.274536 2.885328 2.722470 2.345060 3.277678 2.614742 2.649230 4.379711 4.857529 4.849894 4.902576 0.000000 1.411494 3.114518 4.365734 4.925158 4.472543 3.260382 2.394969 5.141691 5.294082 3.326433 3.082031 4.299075 2.356795 4.826400 5.078277 3.182410 4.378141 3.257120 5.189824 6.287844 6.640299 6.895801 7.083285 3.448729 4.445363 3.151559 3.129261 2.376390 4.389182 5.161440 4.932413 4.359384 4.361989 4.927916 5.120801 4.326690 2.408745 0.000000 5.784920 3.387316 2.157123 1.091371 2.161981 3.392278 3.853431 2.495609 2.517621 4.324012 4.691089 5.144943 5.757112 6.537618 4.643834 6.977604 7.356129 7.816853 8.434761 7.357839 7.167433 8.639933 7.386079 8.541394 9.541584 8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 C16H15CoF3N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:-1.4113,-.084,-.0463;.4999,1.9427,-.0314;1.0637,3.2131,-.0587;.2164,4.3191,-.0606;-1.1603,4.1228,-.0334;-1.6525,2.8227,-.0094;-.8366,1.7661,-.0113;2.1458,3.3409,-.0834;-1.856,4.9624,-.0334;-2.7203,2.6006,.009;1.2638,.6786,-.0233;2.6489,.5937,.014;.4943,-.4283,-.0449;3.2345,-.6705,.0249;3.2582,1.4972,.0397;1.0536,-1.6379,-.0336;2.4338,-1.8053,-.001;.3671,-2.4853,-.0505;2.8574,-2.8091,.0084;4.744,-.7749,.0484;5.2616,-.0324,1.0298;5.159,-2.0271,.2268;5.268,-.3348,-1.0992;-4.1391,-1.7531,.1154;-5.0617,-2.3213,.2293;-2.9391,-2.4558,-.0559;-4.2163,-.3535,.0854;-3.2107,.4189,-.0384;-2.9322,-3.9542,-.0945;-3.9398,-4.379,-.0149;-2.4642,-4.2907,-1.0321;-2.3117,-4.3301,.7339;-5.5438,.3358,.1828;-5.7055,.9348,-.7267;-6.3732,-.3712,.3036;-5.5269,1.0326,1.0347;-1.7992,-1.9036,-.1976;-1.3697,-.1207,1.3641;.6346,5.3269,-.084;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 0.3423524 0.1332419 0.0978099 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= 1095 1095 1095 1095 1095 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2561.21199596795 -2561.23099545363 -0.018999485680 -2561.23424709882 -0.003251645193 -2561.07238341926 0.161863679562 -2561.23235543334 -0.159972014084 -2561.24852743141 -0.016171998066 -2561.25039930851 -0.001871877099 -2561.25041555295 -0.000016244442 -2561.25041659869 -0.000001045743 -2561.25041722700 -0.000000628308 -2561.25041727454 -0.000000047543 -2561.25041727742 -0.000000002875 -2561.25041727876 -0.000000001347 -2561.25041727886 -0.000000000094 -2561.25041727892 -0.000000000057 -2561.25041728 15 2.554701230627e+03 -1.120721846850e+04 3.504317665062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524606814 LenY= 7523321992 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. 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0.02880 0.04965 0.05629 0.05957 0.06567 0.07036 0.08296 0.08498 0.09284 0.10438 0.10848 0.11132 0.12013 0.12391 0.12723 0.12803 0.13062 0.13338 0.13834 0.14132 0.14558 0.15282 0.15661 0.16340 0.16909 0.16964 0.18003 0.18535 0.19492 0.19946 0.20333 0.20536 0.20584 0.20816 0.21336 0.21659 0.22364 0.22911 0.23551 0.23876 0.24079 0.24166 0.24365 0.24627 0.24994 0.25291 0.25759 0.26144 0.26982 0.27328 0.27860 0.28570 0.28823 0.29145 0.29292 0.29647 0.30378 0.30789 0.30985 0.32050 0.32217 0.33032 0.33260 0.33512 0.34451 0.34815 0.35428 0.35501 0.35908 0.36243 0.36383 0.36553 0.37029 0.37538 0.38252 0.38460 0.38615 0.38865 0.39359 0.39909 0.40265 0.40436 0.41656 0.41752 0.42057 0.42438 0.42495 0.43111 0.43562 0.44075 0.44581 0.44719 0.45387 0.45648 0.45940 0.46881 0.47227 0.48046 0.48630 0.48816 0.49685 0.49966 0.50758 0.51429 0.52038 0.52857 0.53493 0.53659 0.54631 0.54824 0.56111 0.56467 0.57486 0.58072 0.58570 0.59009 0.59498 0.59598 0.59857 0.60309 0.60655 0.60965 0.62003 0.62343 0.63276 0.63543 0.63992 0.64408 0.64569 0.65025 0.65396 0.65722 0.66011 0.66934 0.67139 0.67355 0.67998 0.68085 0.68813 0.69291 0.69789 0.70188 0.71478 0.72168 0.72850 0.73568 0.73894 0.74502 0.74920 0.75464 0.75819 0.76441 0.77138 0.77612 0.77725 0.78091 0.79364 0.79541 0.80293 0.80574 0.81033 0.81625 0.82474 0.83438 0.83862 0.84264 0.84654 0.84968 0.86066 0.86482 0.87070 0.87462 0.87826 0.88433 0.89252 0.89812 0.90186 0.90644 0.90996 0.92902 0.92983 0.93115 0.93679 0.94272 0.94410 0.95133 0.95508 0.96151 0.96753 0.97530 0.97856 0.98225 0.98904 0.99483 1.00234 1.00444 1.01095 1.01454 1.01691 1.03157 1.03583 1.04010 1.05532 1.06213 1.06335 1.08144 1.08931 1.09453 1.10374 1.10992 1.11251 1.11941 1.12123 1.13237 1.13539 1.13962 1.14185 1.14927 1.15812 1.16358 1.16948 1.17636 1.18037 1.18384 1.19463 1.20921 1.21583 1.22066 1.22913 1.23665 1.24423 1.24997 1.25404 1.27109 1.28305 1.28437 1.28906 1.29366 1.30490 1.30773 1.31040 1.31428 1.32088 1.32327 1.32897 1.32988 1.34058 1.34901 1.35168 1.36025 1.36997 1.38046 1.38703 1.38742 1.39550 1.39921 1.40421 1.40879 1.41018 1.41209 1.41628 1.42613 1.42717 1.43266 1.44302 1.44735 1.45286 1.46077 1.46595 1.47172 1.47633 1.48136 1.48761 1.50211 1.51018 1.51211 1.52066 1.52503 1.53691 1.54269 1.54771 1.56826 1.57420 1.59628 1.59844 1.60247 1.60669 1.61076 1.62364 1.63009 1.63573 1.64064 1.65910 1.66718 1.67460 1.67912 1.68410 1.69602 1.70556 1.71351 1.72900 1.73786 1.74214 1.74850 1.75974 1.77885 1.78126 1.78710 1.79757 1.80272 1.81210 1.81794 1.83560 1.84716 1.86341 1.87018 1.87892 1.89002 1.89858 1.92166 1.92707 1.93245 1.94423 1.95038 1.95505 1.96640 1.98216 1.98863 1.99385 2.00475 2.00984 2.01566 2.02231 2.02774 2.04392 2.05921 2.06314 2.08342 2.08912 2.09273 2.10646 2.11605 2.11616 2.12935 2.14003 2.15721 2.16065 2.17031 2.19124 2.19405 2.20366 2.21138 2.22289 2.25850 2.27787 2.28607 2.28870 2.30668 2.31974 2.32398 2.33080 2.33704 2.34469 2.35261 2.35916 2.36257 2.36827 2.37954 2.38202 2.39342 2.39775 2.40928 2.42600 2.42920 2.43889 2.44705 2.45260 2.46007 2.46316 2.46981 2.48021 2.50744 2.51356 2.51960 2.53377 2.54416 2.56487 2.57520 2.58498 2.59321 2.59886 2.62294 2.62455 2.64134 2.65306 2.65489 2.66687 2.67321 2.68337 2.69016 2.71135 2.72498 2.73020 2.73295 2.74162 2.74794 2.75333 2.75601 2.75799 2.76594 2.77096 2.77512 2.77584 2.78151 2.78448 2.79864 2.81068 2.81534 2.81636 2.82128 2.82704 2.83651 2.84592 2.85296 2.85976 2.86222 2.86521 2.87206 2.87895 2.88595 2.88722 2.88771 2.90112 2.91192 2.91697 2.92929 2.93049 2.93250 2.93948 2.94518 2.95131 2.95647 2.96075 2.97110 2.97949 2.98615 2.98924 2.99658 2.99914 3.00490 3.00899 3.01527 3.02092 3.02200 3.02777 3.03269 3.03975 3.04115 3.04922 3.05608 3.06416 3.07367 3.08999 3.09036 3.09266 3.10009 3.11156 3.11327 3.11961 3.13001 3.13431 3.13729 3.13998 3.14298 3.15315 3.15844 3.16404 3.17091 3.17956 3.18632 3.19111 3.19324 3.19912 3.19998 3.20740 3.21136 3.21569 3.21812 3.22768 3.23480 3.24020 3.24388 3.24575 3.24953 3.26176 3.27483 3.27597 3.28476 3.28948 3.29162 3.29283 3.30397 3.30596 3.32875 3.34141 3.35031 3.35572 3.36327 3.36704 3.37931 3.39013 3.39445 3.40663 3.40888 3.41354 3.41894 3.42752 3.43601 3.45276 3.45388 3.45792 3.46532 3.47010 3.47153 3.47238 3.48064 3.48373 3.48706 3.50371 3.52549 3.53887 3.53961 3.54539 3.54851 3.55589 3.56468 3.56858 3.57523 3.58094 3.58535 3.58770 3.59967 3.60306 3.60716 3.61159 3.61535 3.61838 3.62054 3.62865 3.63342 3.64104 3.64612 3.66154 3.66684 3.66979 3.67849 3.68325 3.69486 3.70744 3.71554 3.73700 3.74217 3.74643 3.75930 3.76243 3.77541 3.77811 3.79555 3.79932 3.80451 3.80860 3.81677 3.83110 3.83880 3.85787 3.87492 3.87798 3.88961 3.89290 3.90107 3.90416 3.90899 3.91490 3.91987 3.92771 3.93019 3.93535 3.94433 3.94773 3.94897 3.95739 3.96499 3.96997 3.97734 3.98184 3.98801 3.99160 3.99592 4.00364 4.00581 4.01029 4.01949 4.02170 4.03964 4.04201 4.04841 4.06243 4.06762 4.07093 4.07456 4.08232 4.08637 4.09592 4.10446 4.10849 4.11872 4.12185 4.12850 4.13469 4.13757 4.14528 4.15090 4.15296 4.16745 4.17502 4.19383 4.21723 4.22478 4.23158 4.23423 4.24240 4.24379 4.24701 4.26122 4.26391 4.27777 4.28276 4.28336 4.29408 4.29699 4.30015 4.30340 4.33381 4.33608 4.34709 4.37115 4.37900 4.41582 4.41808 4.42144 4.43124 4.43669 4.44204 4.46502 4.46918 4.47847 4.48099 4.48810 4.49344 4.49678 4.50177 4.51060 4.51854 4.52374 4.52656 4.53109 4.53686 4.55453 4.56118 4.57734 4.57991 4.58909 4.61473 4.62128 4.63048 4.65672 4.66384 4.66776 4.68171 4.69976 4.70735 4.71906 4.73392 4.75148 4.75393 4.76109 4.77575 4.78908 4.79677 4.80694 4.81276 4.82068 4.83384 4.85116 4.85951 4.86655 4.87335 4.89345 4.91433 4.91958 4.93713 4.94938 4.96204 4.96751 4.97312 4.97575 4.99187 5.00337 5.00484 5.02587 5.04844 5.07882 5.08240 5.09017 5.11058 5.12328 5.13449 5.13721 5.15112 5.17214 5.18001 5.18329 5.20361 5.20784 5.21075 5.22198 5.24486 5.24788 5.25479 5.25857 5.27811 5.28413 5.29431 5.30134 5.31048 5.32190 5.32375 5.33164 5.33346 5.34524 5.35756 5.36114 5.36403 5.38183 5.38739 5.39300 5.40757 5.40885 5.41473 5.41975 5.44075 5.45367 5.47364 5.48307 5.51129 5.52737 5.53919 5.54789 5.58098 5.59551 5.61258 5.62571 5.63624 5.65333 5.66278 5.69845 5.71298 5.73263 5.74690 5.75676 5.77278 5.78193 5.78960 5.80609 5.82186 5.82944 5.83322 5.89708 5.92595 5.92957 5.95180 5.98681 6.03674 6.13747 6.14794 6.15758 6.17472 6.19374 6.22076 6.25616 6.32814 6.38890 6.45542 6.48934 6.56172 6.67612 6.69900 6.73633 6.83542 6.93366 6.94725 6.97472 6.97730 6.98493 6.98619 6.99292 6.99451 6.99786 7.00277 7.01417 7.01857 7.04879 7.06112 7.11946 7.12607 7.15763 7.20149 7.23448 7.28825 7.34756 7.35868 7.46595 7.51678 7.52998 7.53246 7.59632 7.67207 7.75571 7.78990 8.40676 8.44090 8.44799 8.59742 8.62427 8.72067 8.84546 8.92639 8.95166 9.05667 9.11323 9.15602 9.17260 9.27192 9.33568 10.07990 10.08133 10.09119 10.10430 10.14674 10.14911 10.15586 10.20776 10.27410 10.57319 10.60806 10.70635 10.71444 11.01925 11.03330 11.15927 22.87110 22.95520 23.00396 23.14781 23.18873 23.20805 23.21102 23.27190 23.34596 23.42456 23.50447 23.58114 23.69531 23.71574 23.76142 23.85813 32.98370 33.11378 44.42851 44.46192 57.38581 57.49199 57.63567 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.458002 0.277096 -0.163609 -0.168056 -0.242574 0.157019 -0.493276 0.242493 0.233814 0.283046 0.302821 -0.148599 -0.467103 -0.111429 0.237095 0.161178 -0.167109 0.281600 0.234998 0.862586 -0.266080 -0.265936 -0.264816 -0.516213 0.207696 0.613834 0.618573 -0.651055 -0.362344 0.150523 0.139352 0.135876 -0.362546 0.138070 0.150530 0.136974 -0.657512 0.057654 0.227425 1.00000 -4.0835 3.6957 -0.9917 5.5961 -108.2824 -88.7459 -142.8368 6.5785 0.4041 -0.4459 5.0059 24.5425 -29.5484 6.5785 0.4041 -0.4459 -175.1783 67.6156 -4.3230 -17.0019 -5.2023 2.4085 8.5508 -12.2204 -3.0791 -0.3036 -7641.5634 -2824.5923 -229.5801 91.7314 -22.4759 10.5325 -6.7902 16.9320 4.2523 -1731.4794 -1439.1855 -697.2152 -3.2523 -0.9207 -33.2881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2561.2504173 RMSD=2.941e-09 Dipole=1.8785114,1.0931403,0.3515452 Quadrupole=2.3653199,19.6080383,-21.9733582,-1.5083754,0.0842643,-0.3098839 PG=C01 [X(C16H15Co1F3N2O2)] 0 0.4578094067 -0.364792536 0.4105313141 0 -0.9901812558 2.0148999162 0.379636991 0 -1.2770531563 3.3750481825 0.3912390472 0 -0.2182745821 4.280446646 0.3671690683 0 1.0870281896 3.801486592 0.3306800093 0 1.2977919629 2.4272415104 0.3236314858 0 0.2800258257 1.5637530671 0.3503064433 0 -2.3085618664 3.72569221 0.4236376114 0 1.9420752021 4.4778527168 0.3105651922 0 2.2956690434 1.9874339983 0.2991125468 0 -2.0002753737 0.9375113255 0.3993260775 0 -3.3731088545 1.142222746 0.3760281873 0 -1.4776200759 -0.304948576 0.43217192 0 -4.2089096521 0.0275693262 0.3912385767 0 -3.7814486845 2.1523205662 0.3410234788 0 -2.2763467008 -1.3716429609 0.4457717891 0 -3.6614955982 -1.2485328519 0.4285420661 0 -1.7809538463 -2.3430138325 0.4703676947 0 -4.2846867479 -2.1422689292 0.4395218513 0 -5.7073586094 0.2393076172 0.3832286397 0 -6.0712180137 1.0592941024 -0.6055204613 0 -6.3758517996 -0.9014353326 0.2291996326 0 -6.114161004 0.7951275132 1.5281193744 0 2.7766065407 -2.567266169 0.2514301878 0 3.5593079029 -3.3166309481 0.138527323 0 1.4589008907 -3.0022747744 0.4452366529 0 3.1435149164 -1.2141214799 0.2577537454 0 2.3221675343 -0.2475799698 0.3779375666 0 1.140950721 -4.4657267023 0.5085244673 0 2.0371349724 -5.0920203356 0.4267792137 0 0.6247769434 -4.6840864007 1.4557365337 0 0.4456332058 -4.7159976594 -0.3079144598 0 4.5840892816 -0.8176770776 0.1369093904 0 4.8779941399 -0.2526092818 1.0349641836 0 5.2467782791 -1.6834025511 0.0202420297 0 4.7019079422 -0.14476897 -0.7261680076 0 0.4605640598 -2.222951226 0.5881406845 0 0.3920837307 -0.4120157204 -0.9986406823 0 -0.4174239598 5.3534410992 0.377845435 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C16H15CoF3N2O2)] RM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 chk=2_S_opt1.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 987 A 987 1558 1133 97 97 2586.9522296560 39 39 39 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785780 0.000000 4.122685 1.390120 0.000000 4.694381 2.393470 1.393319 0.000000 4.214282 2.740271 2.402998 1.390881 0.000000 2.916946 2.325507 2.744583 2.394728 1.390331 0.000000 1.937659 1.348265 2.388925 2.762067 2.378884 1.334980 0.000000 4.938122 2.160295 1.089959 2.163387 3.397708 3.834288 3.373447 0.000000 5.065990 3.830018 3.403744 2.170089 1.090404 2.149483 3.354991 4.318153 0.000000 2.987158 3.286952 3.833837 3.403300 2.180045 1.090775 2.060326 4.923006 2.515421 0.000000 2.781780 1.476971 2.542578 3.788374 4.211711 3.619706 2.365239 2.805278 5.299436 4.423519 0.000000 4.116822 2.537700 3.062546 4.449888 5.192934 4.844722 3.677464 2.794609 6.275500 5.731958 1.388208 0.000000 1.936475 2.371087 3.685686 4.755631 4.842575 3.896095 2.566723 4.115410 5.880841 4.417062 1.348315 2.385442 0.000000 4.683224 3.782834 4.449876 5.832042 6.503313 6.007226 4.744689 4.157942 7.592506 6.794049 2.388750 1.393286 2.751761 0.000000 4.930720 2.794915 2.787397 4.150399 5.140226 5.086705 4.103909 2.156784 6.178006 6.079499 2.156789 1.090075 3.369585 2.167905 0.000000 2.913863 3.623157 4.851045 6.015643 6.171451 5.217366 3.893675 5.097485 7.213180 5.675230 2.326062 2.743587 1.332661 2.386539 3.833357 0.000000 4.213074 4.217618 5.202351 6.513766 6.932586 6.173885 4.842589 5.154936 8.012828 6.780564 2.745778 2.408659 2.379008 1.389061 3.404093 1.390716 0.000000 2.988143 4.430007 5.740767 6.806089 6.782309 5.679396 4.418697 6.091777 7.772432 5.949871 3.288616 3.832849 2.060869 3.394244 4.922067 1.090679 2.176253 0.000000 5.064734 5.304659 6.284026 7.602119 8.012203 7.215118 5.880405 6.191792 9.089291 7.770151 3.834736 3.409236 3.354910 2.171698 4.325095 2.151124 1.089611 2.511957 0.000000 6.194754 5.040288 5.427756 6.816238 7.671739 7.339124 6.132211 4.869120 8.745535 8.192159 3.772296 2.502804 4.264891 1.513356 2.714872 3.790899 2.530075 4.700280 2.774720 0.000000 6.759333 5.263141 5.416665 6.751214 7.722472 7.552279 6.442545 4.725085 8.760058 8.466676 4.194892 2.872300 4.902969 2.350782 2.708080 4.627712 3.493152 5.580287 3.812324 1.335064 0.000000 6.857098 6.126426 6.656750 8.049018 8.821698 8.365035 7.098769 6.163681 9.906123 9.140335 4.749351 3.635184 4.938590 2.363249 4.008598 4.132063 2.743710 4.821763 2.440671 1.331128 2.152677 0.000000 6.766477 5.390921 5.598759 6.946707 7.894883 7.684506 6.547034 4.928557 8.941356 8.582383 4.268314 2.993519 4.889661 2.347685 2.948341 4.538192 3.376564 5.453756 3.627715 1.336113 2.150360 2.152673 0.000000 3.202034 5.933075 7.194637 7.474883 6.589535 5.209339 4.827837 8.092584 7.094620 4.580269 5.926545 7.182954 4.821742 7.453198 8.080261 5.196116 6.574160 4.568323 7.076571 8.937108 9.600537 9.302848 9.590692 0.000000 4.290295 7.012931 8.260316 8.487520 7.537684 6.175823 5.883595 9.171014 7.962350 5.454876 7.005334 8.245980 5.875977 8.461249 9.156262 6.158916 7.516724 5.438423 7.937126 9.928529 10.604214 10.224910 10.602524 1.089457 0.000000 2.821294 5.583399 6.939640 7.473757 6.814879 5.433267 4.716712 7.711017 7.496926 5.061495 5.243083 6.366315 3.987342 6.427048 7.351325 4.075664 5.412425 3.306345 5.807619 7.865556 8.619926 8.114404 8.540736 1.401122 2.145833 0.000000 2.820942 5.246797 6.373360 6.442350 5.421326 4.082959 3.990579 7.358969 5.817630 3.312176 5.577468 6.930565 4.712951 7.457732 7.700324 5.425409 6.807240 5.056678 7.488169 8.970293 9.530213 9.524544 9.558006 1.402021 2.146543 2.463852 0.000000 1.868323 4.011293 5.106662 5.192012 4.233526 2.864780 2.729841 6.101855 4.741173 2.236561 4.482010 5.862400 3.800608 6.536884 6.558583 4.734390 6.067017 4.608144 6.873439 8.044276 8.551259 8.723829 8.577983 2.367163 3.317666 2.887577 1.274071 0.000000 4.158599 6.823259 8.205989 8.852289 8.269302 6.897231 6.092688 8.888514 8.981570 6.559002 6.250936 7.200235 4.916789 6.987451 8.249644 4.610338 5.781023 3.611771 5.902606 8.309777 9.153269 8.323732 9.019579 2.519051 2.702919 1.498929 3.827020 4.382361 0.000000 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8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 C16H15CoF3N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:-1.4113,-.084,-.0463;.4999,1.9427,-.0314;1.0637,3.2131,-.0587;.2164,4.3191,-.0606;-1.1603,4.1228,-.0334;-1.6525,2.8227,-.0094;-.8366,1.7661,-.0113;2.1458,3.3409,-.0834;-1.856,4.9624,-.0334;-2.7203,2.6006,.009;1.2638,.6786,-.0233;2.6489,.5937,.014;.4943,-.4283,-.0449;3.2345,-.6705,.0249;3.2582,1.4972,.0397;1.0536,-1.6379,-.0336;2.4338,-1.8053,-.001;.3671,-2.4853,-.0505;2.8574,-2.8091,.0084;4.744,-.7749,.0484;5.2616,-.0324,1.0298;5.159,-2.0271,.2268;5.268,-.3348,-1.0992;-4.1391,-1.7531,.1154;-5.0617,-2.3213,.2293;-2.9391,-2.4558,-.0559;-4.2163,-.3535,.0854;-3.2107,.4189,-.0384;-2.9322,-3.9542,-.0945;-3.9398,-4.379,-.0149;-2.4642,-4.2907,-1.0321;-2.3117,-4.3301,.7339;-5.5438,.3358,.1828;-5.7055,.9348,-.7267;-6.3732,-.3712,.3036;-5.5269,1.0326,1.0347;-1.7992,-1.9036,-.1976;-1.3697,-.1207,1.3641;.6346,5.3269,-.084;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 0.3423524 0.1332419 0.0978099 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= 1092 1092 1092 1092 1092 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2560.63098953148 -2560.66586176324 -0.034872231762 -2560.66315293965 0.002708823590 -2560.66717490553 -0.004021965877 -2560.66785974877 -0.000684843240 -2560.66792816377 -0.000068414999 -2560.66793664565 -0.000008481881 -2560.66794049095 -0.000003845297 -2560.66794060361 -0.000000112664 -2560.66794067290 -0.000000069290 -2560.66794068665 -0.000000013753 -2560.66794069213 -0.000000005473 -2560.66794069323 -0.000000001107 -2560.66794069366 -0.000000000423 -2560.66794069 14 2.553220716738e+03 -1.120577182637e+04 3.504934013406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524606814 LenY= 7523321992 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. 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3.22788 3.22979 3.23608 3.24437 3.25663 3.26791 3.27052 3.27833 3.28304 3.28671 3.28829 3.29238 3.30645 3.31186 3.32147 3.32517 3.33994 3.34257 3.34947 3.35370 3.35756 3.36477 3.36757 3.37185 3.37534 3.38572 3.39137 3.39660 3.41461 3.42039 3.42727 3.43231 3.43588 3.44403 3.44974 3.45337 3.45870 3.46297 3.46828 3.47323 3.48633 3.48706 3.49162 3.49607 3.50124 3.50486 3.50940 3.51086 3.51645 3.52402 3.52924 3.53746 3.55093 3.55411 3.55528 3.57154 3.57747 3.58715 3.59901 3.60718 3.61657 3.63155 3.63448 3.64269 3.64709 3.65914 3.66357 3.66781 3.67274 3.69825 3.70522 3.71388 3.72534 3.74181 3.74712 3.75274 3.76360 3.76552 3.77588 3.77836 3.78159 3.78396 3.79488 3.79572 3.80154 3.81224 3.81490 3.81974 3.82148 3.82512 3.82880 3.83416 3.84036 3.84433 3.85011 3.85358 3.86291 3.87280 3.87522 3.88027 3.88955 3.89138 3.89552 3.91362 3.92471 3.92795 3.93735 3.94703 3.95710 3.96407 3.96554 3.96763 3.98008 3.98573 3.99073 3.99479 3.99938 4.00219 4.01076 4.02632 4.02831 4.03070 4.04677 4.04759 4.05374 4.05651 4.06224 4.06967 4.07562 4.07764 4.08351 4.09734 4.09846 4.10730 4.11955 4.12521 4.12924 4.13552 4.14158 4.14996 4.15828 4.17024 4.17767 4.18446 4.19697 4.20295 4.23566 4.24375 4.24596 4.26252 4.26522 4.27803 4.28512 4.28935 4.29991 4.31200 4.31450 4.31766 4.32375 4.33095 4.34169 4.34246 4.35051 4.35719 4.35919 4.36545 4.36862 4.37939 4.38787 4.40906 4.42078 4.44220 4.44873 4.46626 4.47234 4.48576 4.49220 4.50748 4.52282 4.53513 4.55135 4.55589 4.56256 4.56781 4.57133 4.59319 4.60144 4.60730 4.62358 4.63676 4.63994 4.64662 4.65054 4.66383 4.67578 4.68720 4.70024 4.71003 4.73313 4.75525 4.76402 4.76948 4.77003 4.79063 4.79961 4.81745 4.83207 4.84122 4.84603 4.87085 4.87988 4.90523 4.91696 4.92631 4.94292 4.95447 4.95681 4.96520 4.96882 4.98603 4.99443 5.00024 5.01423 5.02611 5.03201 5.03550 5.03953 5.05401 5.07147 5.09143 5.09934 5.10649 5.11340 5.11924 5.12533 5.12904 5.13317 5.13902 5.15051 5.15508 5.15799 5.17234 5.18929 5.19161 5.19563 5.19993 5.20745 5.21737 5.24861 5.25513 5.26979 5.28809 5.30970 5.31694 5.32786 5.33383 5.34646 5.36708 5.39118 5.40813 5.42525 5.44601 5.45939 5.48379 5.48907 5.50720 5.52982 5.54427 5.54586 5.55986 5.56765 5.59296 5.59792 5.61159 5.62664 5.63016 5.64970 5.69313 5.73659 5.75703 5.77282 5.81373 5.84944 5.92447 5.94907 5.98160 6.01868 6.02460 6.03604 6.04993 6.09970 6.18963 6.29931 6.32528 6.43741 6.50059 6.51397 6.66518 6.68847 6.71686 6.81416 6.83285 6.85280 6.85531 6.86254 6.87070 6.87130 6.87867 6.88493 6.88928 6.88993 6.93132 6.96680 6.99457 6.99910 7.02891 7.07682 7.10663 7.15587 7.22246 7.23587 7.34085 7.38039 7.39268 7.40031 7.45120 7.53961 7.61262 7.64517 8.35295 8.38504 8.39122 8.53279 8.55812 8.64924 8.74856 8.83160 8.85490 8.95896 9.01177 9.04539 9.06135 9.16249 9.22314 9.99633 9.99772 10.00397 10.02437 10.06017 10.06272 10.07202 10.11776 10.18473 10.59112 10.60400 10.70100 10.70798 10.99334 11.00601 11.12115 22.74411 22.83039 22.87502 23.01891 23.05978 23.07788 23.08301 23.14299 23.21570 23.29357 23.37602 23.45000 23.56542 23.58493 23.62670 23.72268 32.81313 32.94237 44.21100 44.24416 57.10738 57.21309 57.35567 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.165686 0.163563 -0.158328 -0.178539 -0.230425 0.034243 -0.259453 0.268458 0.256473 0.308033 0.130222 -0.072893 -0.236020 -0.182857 0.270231 0.037445 -0.152245 0.304298 0.255275 0.733473 -0.219102 -0.221661 -0.217761 -0.341348 0.218186 0.368789 0.372909 -0.486958 -0.419528 0.170682 0.169908 0.168473 -0.419757 0.170012 0.170693 0.168085 -0.492599 0.138262 0.246072 1.00000 -3.7818 3.9571 -0.6946 5.5175 -109.2236 -87.0401 -144.2766 6.3450 -0.0262 -0.4963 4.2898 26.4733 -30.7632 6.3450 -0.0262 -0.4963 -177.8853 74.6824 -3.6486 -16.2851 -2.6864 3.2687 8.8562 -12.5982 -3.3212 -0.3696 -7703.1383 -2790.6604 -236.4405 83.3586 -24.1064 12.5845 -7.3510 16.4904 4.3945 -1738.6069 -1456.4733 -707.2271 -3.1679 -0.9352 -34.9723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2560.6679407 RMSD=6.641e-09 Dipole=1.7823707,1.2167557,0.2340753 Quadrupole=1.9810909,20.8900854,-22.8711763,-0.9526735,-0.2352096,-0.2444648 PG=C01 [X(C16H15Co1F3N2O2)] 0 0.4578094067 -0.364792536 0.4105313141 0 -0.9901812558 2.0148999162 0.379636991 0 -1.2770531563 3.3750481825 0.3912390472 0 -0.2182745821 4.280446646 0.3671690683 0 1.0870281896 3.801486592 0.3306800093 0 1.2977919629 2.4272415104 0.3236314858 0 0.2800258257 1.5637530671 0.3503064433 0 -2.3085618664 3.72569221 0.4236376114 0 1.9420752021 4.4778527168 0.3105651922 0 2.2956690434 1.9874339983 0.2991125468 0 -2.0002753737 0.9375113255 0.3993260775 0 -3.3731088545 1.142222746 0.3760281873 0 -1.4776200759 -0.304948576 0.43217192 0 -4.2089096521 0.0275693262 0.3912385767 0 -3.7814486845 2.1523205662 0.3410234788 0 -2.2763467008 -1.3716429609 0.4457717891 0 -3.6614955982 -1.2485328519 0.4285420661 0 -1.7809538463 -2.3430138325 0.4703676947 0 -4.2846867479 -2.1422689292 0.4395218513 0 -5.7073586094 0.2393076172 0.3832286397 0 -6.0712180137 1.0592941024 -0.6055204613 0 -6.3758517996 -0.9014353326 0.2291996326 0 -6.114161004 0.7951275132 1.5281193744 0 2.7766065407 -2.567266169 0.2514301878 0 3.5593079029 -3.3166309481 0.138527323 0 1.4589008907 -3.0022747744 0.4452366529 0 3.1435149164 -1.2141214799 0.2577537454 0 2.3221675343 -0.2475799698 0.3779375666 0 1.140950721 -4.4657267023 0.5085244673 0 2.0371349724 -5.0920203356 0.4267792137 0 0.6247769434 -4.6840864007 1.4557365337 0 0.4456332058 -4.7159976594 -0.3079144598 0 4.5840892816 -0.8176770776 0.1369093904 0 4.8779941399 -0.2526092818 1.0349641836 0 5.2467782791 -1.6834025511 0.0202420297 0 4.7019079422 -0.14476897 -0.7261680076 0 0.4605640598 -2.222951226 0.5881406845 0 0.3920837307 -0.4120157204 -0.9986406823 0 -0.4174239598 5.3534410992 0.377845435 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C16H15CoF3N2O2)] RPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:.4578,-.3648,.4105;-.9902,2.0149,.3796;-1.2771,3.375,.3912;-.2183,4.2804,.3672;1.087,3.8015,.3307;1.2978,2.4272,.3236;.28,1.5638,.3503;-2.3086,3.7257,.4236;1.9421,4.4779,.3106;2.2957,1.9874,.2991;-2.0003,.9375,.3993;-3.3731,1.1422,.376;-1.4776,-.3049,.4322;-4.2089,.0276,.3912;-3.7814,2.1523,.341;-2.2763,-1.3716,.4458;-3.6615,-1.2485,.4285;-1.781,-2.343,.4704;-4.2847,-2.1423,.4395;-5.7074,.2393,.3832;-6.0712,1.0593,-.6055;-6.3759,-.9014,.2292;-6.1142,.7951,1.5281;2.7766,-2.5673,.2514;3.5593,-3.3166,.1385;1.4589,-3.0023,.4452;3.1435,-1.2141,.2578;2.3222,-.2476,.3779;1.141,-4.4657,.5085;2.0371,-5.092,.4268;.6248,-4.6841,1.4557;.4456,-4.716,-.3079;4.5841,-.8177,.1369;4.878,-.2526,1.035;5.2468,-1.6834,.0202;4.7019,-.1448,-.7262;.4606,-2.223,.5881;.3921,-.412,-.9986;-.4174,5.3534,.3778;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 chk=2_S_opt1.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 987 A 987 1558 1133 97 97 2586.9522296560 39 39 39 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0459868069 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785780 0.000000 4.122685 1.390120 0.000000 4.694381 2.393470 1.393319 0.000000 4.214282 2.740271 2.402998 1.390881 0.000000 2.916946 2.325507 2.744583 2.394728 1.390331 0.000000 1.937659 1.348265 2.388925 2.762067 2.378884 1.334980 0.000000 4.938122 2.160295 1.089959 2.163387 3.397708 3.834288 3.373447 0.000000 5.065990 3.830018 3.403744 2.170089 1.090404 2.149483 3.354991 4.318153 0.000000 2.987158 3.286952 3.833837 3.403300 2.180045 1.090775 2.060326 4.923006 2.515421 0.000000 2.781780 1.476971 2.542578 3.788374 4.211711 3.619706 2.365239 2.805278 5.299436 4.423519 0.000000 4.116822 2.537700 3.062546 4.449888 5.192934 4.844722 3.677464 2.794609 6.275500 5.731958 1.388208 0.000000 1.936475 2.371087 3.685686 4.755631 4.842575 3.896095 2.566723 4.115410 5.880841 4.417062 1.348315 2.385442 0.000000 4.683224 3.782834 4.449876 5.832042 6.503313 6.007226 4.744689 4.157942 7.592506 6.794049 2.388750 1.393286 2.751761 0.000000 4.930720 2.794915 2.787397 4.150399 5.140226 5.086705 4.103909 2.156784 6.178006 6.079499 2.156789 1.090075 3.369585 2.167905 0.000000 2.913863 3.623157 4.851045 6.015643 6.171451 5.217366 3.893675 5.097485 7.213180 5.675230 2.326062 2.743587 1.332661 2.386539 3.833357 0.000000 4.213074 4.217618 5.202351 6.513766 6.932586 6.173885 4.842589 5.154936 8.012828 6.780564 2.745778 2.408659 2.379008 1.389061 3.404093 1.390716 0.000000 2.988143 4.430007 5.740767 6.806089 6.782309 5.679396 4.418697 6.091777 7.772432 5.949871 3.288616 3.832849 2.060869 3.394244 4.922067 1.090679 2.176253 0.000000 5.064734 5.304659 6.284026 7.602119 8.012203 7.215118 5.880405 6.191792 9.089291 7.770151 3.834736 3.409236 3.354910 2.171698 4.325095 2.151124 1.089611 2.511957 0.000000 6.194754 5.040288 5.427756 6.816238 7.671739 7.339124 6.132211 4.869120 8.745535 8.192159 3.772296 2.502804 4.264891 1.513356 2.714872 3.790899 2.530075 4.700280 2.774720 0.000000 6.759333 5.263141 5.416665 6.751214 7.722472 7.552279 6.442545 4.725085 8.760058 8.466676 4.194892 2.872300 4.902969 2.350782 2.708080 4.627712 3.493152 5.580287 3.812324 1.335064 0.000000 6.857098 6.126426 6.656750 8.049018 8.821698 8.365035 7.098769 6.163681 9.906123 9.140335 4.749351 3.635184 4.938590 2.363249 4.008598 4.132063 2.743710 4.821763 2.440671 1.331128 2.152677 0.000000 6.766477 5.390921 5.598759 6.946707 7.894883 7.684506 6.547034 4.928557 8.941356 8.582383 4.268314 2.993519 4.889661 2.347685 2.948341 4.538192 3.376564 5.453756 3.627715 1.336113 2.150360 2.152673 0.000000 3.202034 5.933075 7.194637 7.474883 6.589535 5.209339 4.827837 8.092584 7.094620 4.580269 5.926545 7.182954 4.821742 7.453198 8.080261 5.196116 6.574160 4.568323 7.076571 8.937108 9.600537 9.302848 9.590692 0.000000 4.290295 7.012931 8.260316 8.487520 7.537684 6.175823 5.883595 9.171014 7.962350 5.454876 7.005334 8.245980 5.875977 8.461249 9.156262 6.158916 7.516724 5.438423 7.937126 9.928529 10.604214 10.224910 10.602524 1.089457 0.000000 2.821294 5.583399 6.939640 7.473757 6.814879 5.433267 4.716712 7.711017 7.496926 5.061495 5.243083 6.366315 3.987342 6.427048 7.351325 4.075664 5.412425 3.306345 5.807619 7.865556 8.619926 8.114404 8.540736 1.401122 2.145833 0.000000 2.820942 5.246797 6.373360 6.442350 5.421326 4.082959 3.990579 7.358969 5.817630 3.312176 5.577468 6.930565 4.712951 7.457732 7.700324 5.425409 6.807240 5.056678 7.488169 8.970293 9.530213 9.524544 9.558006 1.402021 2.146543 2.463852 0.000000 1.868323 4.011293 5.106662 5.192012 4.233526 2.864780 2.729841 6.101855 4.741173 2.236561 4.482010 5.862400 3.800608 6.536884 6.558583 4.734390 6.067017 4.608144 6.873439 8.044276 8.551259 8.723829 8.577983 2.367163 3.317666 2.887577 1.274071 0.000000 4.158599 6.823259 8.205989 8.852289 8.269302 6.897231 6.092688 8.888514 8.981570 6.559002 6.250936 7.200235 4.916789 6.987451 8.249644 4.610338 5.781023 3.611771 5.902606 8.309777 9.153269 8.323732 9.019579 2.519051 2.702919 1.498929 3.827020 4.382361 0.000000 4.984096 7.724971 9.092654 9.640206 8.944630 7.556227 6.884228 9.830419 9.571051 7.085324 7.256493 8.254641 5.938820 8.076171 9.292133 5.696288 6.873630 4.704970 6.976147 9.402241 10.229844 9.400978 10.115092 2.636655 2.356291 2.168348 4.036180 4.853064 1.096391 0.000000 4.447092 6.974417 8.348638 9.069651 8.572303 7.232261 6.354237 8.966275 9.326726 6.974155 6.293589 7.148058 4.964333 6.833548 8.209377 4.517613 5.588407 3.498444 5.621064 8.092343 9.059335 8.051189 8.685638 3.249870 3.495203 2.131986 4.451950 4.870870 1.100603 1.794413 0.000000 4.410136 6.916594 8.301897 9.046133 8.565438 7.221557 6.316324 8.909707 9.335349 6.980481 6.200389 7.026330 4.868674 6.682441 8.090929 4.377434 5.425328 3.345813 5.436788 7.930450 8.712744 7.834031 8.762101 3.219216 3.442747 2.128566 4.456645 4.894745 1.101215 1.792776 1.773013 0.000000 4.160067 6.257388 7.210868 7.007609 5.796866 4.622133 4.923587 8.260330 5.920560 3.623786 6.819341 8.198499 6.090516 8.837192 8.879458 6.889692 8.261983 6.553749 8.972252 10.348516 10.844805 10.960650 10.908215 2.518168 2.700916 3.825485 1.499008 2.345079 5.030066 4.984076 5.688988 5.702770 0.000000 4.465483 6.325072 7.173485 6.853211 5.594920 4.528294 4.990916 8.236941 5.614414 3.496809 7.009352 8.394073 6.384350 9.113984 9.013944 7.265258 8.618729 7.002153 9.374438 10.616800 11.148880 11.301296 11.052983 3.222948 3.454093 4.427035 2.130019 2.638931 5.656235 5.644490 6.156695 6.432028 1.100992 0.000000 4.982497 7.259908 8.263531 8.096583 6.890856 5.708234 5.943197 9.300763 6.997601 4.718247 7.715742 9.078171 6.876580 9.616397 9.814507 7.541597 8.928223 7.072957 9.551711 11.127519 11.662376 11.650780 11.725517 2.633707 2.351379 4.033368 2.168030 3.277633 4.983730 4.699549 5.694528 5.688173 1.096471 1.792437 0.000000 4.399189 6.187637 7.027495 6.707169 5.455018 4.393782 4.861161 8.090069 5.482711 3.374533 6.881666 8.250884 6.289195 8.982259 8.853409 7.181553 8.514586 6.949207 9.279425 10.475262 10.840875 11.144597 11.088398 3.245147 3.480509 4.478239 2.130776 2.625411 5.733721 5.736340 6.479900 6.259947 1.100722 1.773196 1.794827 0.000000 1.866630 4.484141 5.864783 6.542464 6.062392 4.732358 3.798459 6.563648 6.868238 4.602009 4.009976 5.105530 2.731230 5.187253 6.099077 2.869787 4.238672 2.247819 4.748263 6.644394 7.406898 6.972218 7.295161 2.365582 3.316700 1.274536 2.885328 2.722470 2.345060 3.277678 2.614742 2.649230 4.379711 4.857529 4.849894 4.902576 0.000000 1.411494 3.114518 4.365734 4.925158 4.472543 3.260382 2.394969 5.141691 5.294082 3.326433 3.082031 4.299075 2.356795 4.826400 5.078277 3.182410 4.378141 3.257120 5.189824 6.287844 6.640299 6.895801 7.083285 3.448729 4.445363 3.151559 3.129261 2.376390 4.389182 5.161440 4.932413 4.359384 4.361989 4.927916 5.120801 4.326690 2.408745 0.000000 5.784920 3.387316 2.157123 1.091371 2.161981 3.392278 3.853431 2.495609 2.517621 4.324012 4.691089 5.144943 5.757112 6.537618 4.643834 6.977604 7.356129 7.816853 8.434761 7.357839 7.167433 8.639933 7.386079 8.541394 9.541584 8.564060 7.471786 6.235126 9.942920 10.730094 10.148891 10.129597 7.947068 7.739577 9.040367 7.593202 7.629994 5.982517 0.000000 C16H15CoF3N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1118095999998 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;29,33,24,26,27,37,28;1;38/E:(12,13,14);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;;/rA:39nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;s1;s4;/rC:-1.4113,-.084,-.0463;.4999,1.9427,-.0314;1.0637,3.2131,-.0587;.2164,4.3191,-.0606;-1.1603,4.1228,-.0334;-1.6525,2.8227,-.0094;-.8366,1.7661,-.0113;2.1458,3.3409,-.0834;-1.856,4.9624,-.0334;-2.7203,2.6006,.009;1.2638,.6786,-.0233;2.6489,.5937,.014;.4943,-.4283,-.0449;3.2345,-.6705,.0249;3.2582,1.4972,.0397;1.0536,-1.6379,-.0336;2.4338,-1.8053,-.001;.3671,-2.4853,-.0505;2.8574,-2.8091,.0084;4.744,-.7749,.0484;5.2616,-.0324,1.0298;5.159,-2.0271,.2268;5.268,-.3348,-1.0992;-4.1391,-1.7531,.1154;-5.0617,-2.3213,.2293;-2.9391,-2.4558,-.0559;-4.2163,-.3535,.0854;-3.2107,.4189,-.0384;-2.9322,-3.9542,-.0945;-3.9398,-4.379,-.0149;-2.4642,-4.2907,-1.0321;-2.3117,-4.3301,.7339;-5.5438,.3358,.1828;-5.7055,.9348,-.7267;-6.3732,-.3712,.3036;-5.5269,1.0326,1.0347;-1.7992,-1.9036,-.1976;-1.3697,-.1207,1.3641;.6346,5.3269,-.084;/R:/0/N:29,33,4,5,3,17,6,16,24,12,26,27,14,2,11,20,1,21,22,23,7,13,37,28/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.5 0.3423524 0.1332419 0.0978099 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= 1095 1092 1092 1095 1095 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2559.93140721278 -2559.94817765681 -0.016770444030 -2559.94559201152 0.002585645296 -2559.95063273151 -0.005040719997 -2559.95083586938 -0.000203137868 -2559.95089769398 -0.000061824603 -2559.95090141753 -0.000003723550 -2559.95090170329 -0.000000285756 -2559.95090172725 -0.000000023962 -2559.95090173506 -0.000000007813 -2559.95090173745 -0.000000002382 -2559.95090173831 -0.000000000859 -2559.95090173847 -0.000000000168 -2559.95090173866 -0.000000000184 -2559.95090174 14 2.552425889461e+03 -1.120413126530e+04 3.504851305382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524606814 LenY= 7523321992 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. PT8937.400S 2025-11-25T11:37:29.000 -277.86938 -32.99780 -28.60818 -28.60655 -28.60065 -24.81988 -24.81777 -24.81732 -19.22811 -19.22789 -14.45967 -14.45283 -10.49014 -10.31778 -10.31773 -10.31401 -10.30766 -10.29602 -10.29296 -10.28801 -10.27405 -10.26908 -10.26532 -10.26155 -10.25583 -10.22093 -10.22086 -10.21483 -3.80503 -2.47419 -2.47110 -2.46265 -1.37055 -1.27925 -1.27650 -1.09173 -1.07515 -1.04212 -1.01227 -0.88857 -0.85796 -0.85567 -0.81496 -0.79996 -0.77288 -0.76700 -0.72771 -0.71642 -0.69781 -0.67193 -0.66692 -0.63282 -0.63223 -0.61722 -0.61041 -0.58226 -0.55839 -0.55213 -0.53671 -0.53071 -0.51833 -0.51468 -0.50763 -0.50537 -0.50196 -0.48921 -0.48506 -0.47525 -0.47401 -0.46917 -0.46019 -0.45876 -0.45444 -0.44577 -0.44534 -0.44406 -0.43238 -0.42112 -0.41819 -0.41337 -0.40268 -0.39699 -0.39667 -0.38496 -0.38246 -0.36628 -0.36413 -0.34727 -0.34325 -0.33912 -0.33501 -0.30632 -0.30175 -0.29622 -0.29272 -0.28033 -0.25362 -0.09921 -0.06688 -0.05630 -0.05166 -0.04520 -0.03810 -0.00292 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0.65772 0.65854 0.66264 0.66443 0.66831 0.67401 0.67980 0.68033 0.68873 0.69205 0.69316 0.69804 0.70390 0.70552 0.71210 0.71613 0.71807 0.73873 0.74416 0.74558 0.75317 0.75632 0.76266 0.76623 0.77393 0.77770 0.78380 0.79134 0.79381 0.79833 0.79920 0.81073 0.81692 0.82033 0.82419 0.82873 0.83622 0.84266 0.85331 0.85805 0.86111 0.86498 0.87233 0.88423 0.88678 0.89299 0.89592 0.89996 0.90666 0.91218 0.91581 0.92312 0.92847 0.93366 0.93886 0.94078 0.94198 0.95293 0.95988 0.96697 0.97259 0.97930 0.98231 0.98638 0.99056 0.99685 0.99792 1.00311 1.01241 1.02005 1.02352 1.02541 1.03103 1.03167 1.04534 1.05130 1.05673 1.06966 1.07140 1.07783 1.09539 1.10385 1.11266 1.11576 1.12373 1.12746 1.13493 1.13814 1.14282 1.14935 1.15178 1.15584 1.16618 1.17255 1.18302 1.18371 1.19036 1.19756 1.20038 1.20531 1.21956 1.22679 1.23053 1.23766 1.24944 1.25553 1.26350 1.27547 1.28522 1.29336 1.29521 1.29920 1.30973 1.31116 1.32054 1.32349 1.32630 1.33345 1.33404 1.34074 1.34439 1.35365 1.35726 1.36132 1.37479 1.37874 1.38212 1.39112 1.39586 1.40618 1.41980 1.42018 1.42349 1.42472 1.42924 1.43508 1.43803 1.44426 1.44815 1.45456 1.46255 1.46627 1.47193 1.47435 1.47841 1.48668 1.49515 1.49918 1.50221 1.50694 1.51904 1.52949 1.53334 1.54686 1.54976 1.55738 1.56414 1.57612 1.59199 1.60003 1.60336 1.60707 1.61393 1.62612 1.63430 1.63810 1.64503 1.65602 1.66040 1.66613 1.67903 1.68589 1.69485 1.69705 1.71005 1.72104 1.73383 1.74156 1.74399 1.75216 1.76801 1.76977 1.78211 1.78813 1.79624 1.81423 1.81765 1.83051 1.83995 1.85273 1.86095 1.87408 1.88040 1.88887 1.90934 1.91250 1.92433 1.93542 1.94149 1.94360 1.95253 1.96755 1.98026 1.98808 1.99142 1.99326 2.00087 2.00783 2.00937 2.02461 2.04214 2.04987 2.06793 2.07652 2.07971 2.09206 2.10334 2.11728 2.11867 2.12927 2.14493 2.14969 2.16082 2.18219 2.18748 2.19454 2.20153 2.21707 2.25016 2.26432 2.27564 2.27824 2.30135 2.30831 2.31747 2.32547 2.32933 2.33861 2.34727 2.35017 2.35738 2.36301 2.36703 2.36915 2.37847 2.38932 2.39258 2.41972 2.42304 2.42531 2.45347 2.45605 2.46230 2.46990 2.47943 2.48693 2.48916 2.50192 2.51768 2.53779 2.55196 2.55961 2.56596 2.57786 2.58442 2.60394 2.60844 2.61643 2.62305 2.63599 2.64116 2.64896 2.65813 2.66581 2.67168 2.68917 2.70083 2.70330 2.70512 2.71428 2.72247 2.73444 2.74443 2.74788 2.76185 2.76870 2.77035 2.78353 2.78571 2.78866 2.79792 2.80137 2.80840 2.81206 2.81431 2.82116 2.82441 2.83462 2.83604 2.84502 2.84737 2.84825 2.85666 2.86535 2.86674 2.87183 2.87971 2.88696 2.89467 2.90009 2.91326 2.91525 2.92143 2.92544 2.92828 2.93476 2.94168 2.94791 2.95153 2.96766 2.96922 2.97087 2.97469 2.97963 2.98622 2.98778 2.99587 3.00585 3.00892 3.01237 3.01469 3.01795 3.02666 3.03186 3.03871 3.04375 3.04992 3.06114 3.06373 3.07002 3.07689 3.08597 3.09060 3.09666 3.09677 3.10310 3.10709 3.11535 3.12638 3.12874 3.13949 3.14053 3.15293 3.15580 3.15981 3.16302 3.16366 3.16622 3.17165 3.17722 3.18654 3.19095 3.19754 3.20257 3.20783 3.21115 3.21515 3.22007 3.23199 3.23402 3.24498 3.24571 3.24847 3.25804 3.26090 3.26956 3.27648 3.28862 3.29278 3.30552 3.31007 3.31552 3.31753 3.32887 3.32958 3.33976 3.34365 3.34723 3.36240 3.37068 3.38090 3.38555 3.39407 3.39561 3.40387 3.40629 3.41218 3.42492 3.43060 3.43343 3.44318 3.45113 3.45170 3.46347 3.46959 3.48097 3.48389 3.49019 3.49315 3.50173 3.50762 3.50890 3.51805 3.52095 3.52297 3.52914 3.53551 3.54030 3.54765 3.55276 3.55867 3.56324 3.56696 3.57701 3.58394 3.58979 3.59636 3.60091 3.60643 3.62120 3.63243 3.64105 3.64955 3.65012 3.65898 3.67038 3.67970 3.69070 3.69374 3.70361 3.70696 3.70841 3.71470 3.72523 3.74335 3.75177 3.75896 3.77329 3.77536 3.79044 3.79969 3.80762 3.81347 3.81852 3.81888 3.82689 3.83413 3.84657 3.85274 3.85986 3.86451 3.86684 3.87102 3.87584 3.87888 3.88278 3.88726 3.89854 3.90520 3.91068 3.91572 3.92647 3.92770 3.93076 3.93425 3.94090 3.94643 3.95081 3.95980 3.97554 3.97597 3.98013 3.98712 4.00582 4.00966 4.01262 4.02355 4.02595 4.03251 4.04005 4.04828 4.05295 4.05496 4.06119 4.06378 4.06885 4.07477 4.07923 4.09010 4.09354 4.09795 4.10648 4.12079 4.12596 4.12844 4.13240 4.14384 4.14911 4.15641 4.16837 4.17419 4.17568 4.18744 4.20039 4.20937 4.21226 4.21705 4.23119 4.23399 4.25532 4.26391 4.28662 4.29946 4.30144 4.31048 4.32574 4.33631 4.33730 4.35396 4.36734 4.37066 4.37513 4.38405 4.38682 4.39625 4.40087 4.40621 4.41477 4.41733 4.42380 4.42686 4.43505 4.44096 4.45981 4.47191 4.48550 4.49512 4.52612 4.52919 4.54531 4.55202 4.55641 4.57374 4.58455 4.60783 4.61689 4.62672 4.63382 4.64877 4.65904 4.67224 4.67988 4.69111 4.71141 4.71893 4.72757 4.74386 4.74732 4.76365 4.77374 4.78545 4.78751 4.79484 4.82705 4.84262 4.85717 4.86374 4.87160 4.88423 4.88762 4.90082 4.90939 4.92488 4.92920 4.93625 4.96947 4.99024 5.00215 5.01056 5.03503 5.04777 5.05504 5.07027 5.08019 5.09320 5.09928 5.11198 5.11387 5.11707 5.12133 5.14697 5.15396 5.16173 5.16859 5.18001 5.18307 5.19956 5.20410 5.20659 5.21127 5.23339 5.23660 5.24280 5.25423 5.26577 5.27553 5.27865 5.29489 5.30330 5.31649 5.32614 5.33303 5.33552 5.34494 5.35630 5.36284 5.39124 5.39894 5.40719 5.42147 5.42337 5.44183 5.44793 5.49329 5.50774 5.51142 5.52466 5.54124 5.55492 5.57235 5.59793 5.60464 5.61260 5.62532 5.63915 5.65063 5.65168 5.66016 5.68681 5.69637 5.71328 5.72149 5.78820 5.79889 5.81801 5.85012 5.87828 5.92583 6.02344 6.02801 6.03711 6.05593 6.08087 6.10093 6.13685 6.21819 6.27505 6.34946 6.37902 6.45172 6.54176 6.55977 6.61563 6.70752 6.79473 6.79793 6.83581 6.83852 6.84459 6.84592 6.85284 6.85457 6.85506 6.86317 6.87411 6.87653 6.90468 6.92417 6.97780 6.98328 7.01429 7.05983 7.09212 7.14199 7.21977 7.23172 7.30915 7.36610 7.36775 7.38108 7.44293 7.52044 7.60370 7.63719 8.28970 8.32180 8.32830 8.47000 8.49556 8.58579 8.69929 8.77825 8.80221 8.90382 8.95775 8.99710 9.01324 9.10629 9.16669 10.00540 10.00684 10.01777 10.03229 10.06909 10.07103 10.07568 10.12133 10.17714 10.54503 10.63052 10.71840 10.72728 10.99198 11.00520 11.12418 22.84651 22.93122 22.97680 23.12057 23.16039 23.17998 23.18338 23.24320 23.31657 23.39577 23.47478 23.55141 23.66876 23.68703 23.72752 23.82327 32.91796 33.04671 44.32922 44.36250 57.23995 57.34547 57.48808 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 30 31 32 33 34 35 36 37 38 39 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H H 0.238301 0.158511 -0.161818 -0.074345 -0.121880 0.015350 0.006919 0.145656 0.164982 0.153252 0.200692 -0.187354 0.028615 0.042618 0.144269 0.019137 -0.095713 0.154093 0.162982 0.482492 -0.163031 -0.159141 -0.161242 -0.298144 0.133473 0.293893 0.294389 -0.372781 -0.268664 0.110806 0.114568 0.115786 -0.269142 0.115324 0.110615 0.114888 -0.381433 0.024175 0.168901 1.00000 -3.9315 3.8810 -0.7425 5.5741 -107.8864 -86.1778 -144.8689 6.6926 -0.0649 -0.5394 5.0913 26.7999 -31.8912 6.6926 -0.0649 -0.5394 -183.7887 76.0380 -3.6580 -17.6100 -3.1263 3.7886 8.4457 -13.0489 -3.2150 -0.1675 -7675.4514 -2765.6684 -238.0606 102.2115 -27.4125 14.4693 -8.0792 16.2004 4.4795 -1723.5788 -1460.8641 -710.9845 -4.7334 -1.6120 -34.4303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2559.9509017 RMSD=4.776e-09 Dipole=1.8339933,1.1755045,0.2528832 Quadrupole=2.4558443,21.2542263,-23.7100706,-1.2605835,-0.268499,-0.2204285 PG=C01 [X(C16H15Co1F3N2O2)] 0 0.4578094067 -0.364792536 0.4105313141 0 -0.9901812558 2.0148999162 0.379636991 0 -1.2770531563 3.3750481825 0.3912390472 0 -0.2182745821 4.280446646 0.3671690683 0 1.0870281896 3.801486592 0.3306800093 0 1.2977919629 2.4272415104 0.3236314858 0 0.2800258257 1.5637530671 0.3503064433 0 -2.3085618664 3.72569221 0.4236376114 0 1.9420752021 4.4778527168 0.3105651922 0 2.2956690434 1.9874339983 0.2991125468 0 -2.0002753737 0.9375113255 0.3993260775 0 -3.3731088545 1.142222746 0.3760281873 0 -1.4776200759 -0.304948576 0.43217192 0 -4.2089096521 0.0275693262 0.3912385767 0 -3.7814486845 2.1523205662 0.3410234788 0 -2.2763467008 -1.3716429609 0.4457717891 0 -3.6614955982 -1.2485328519 0.4285420661 0 -1.7809538463 -2.3430138325 0.4703676947 0 -4.2846867479 -2.1422689292 0.4395218513 0 -5.7073586094 0.2393076172 0.3832286397 0 -6.0712180137 1.0592941024 -0.6055204613 0 -6.3758517996 -0.9014353326 0.2291996326 0 -6.114161004 0.7951275132 1.5281193744 0 2.7766065407 -2.567266169 0.2514301878 0 3.5593079029 -3.3166309481 0.138527323 0 1.4589008907 -3.0022747744 0.4452366529 0 3.1435149164 -1.2141214799 0.2577537454 0 2.3221675343 -0.2475799698 0.3779375666 0 1.140950721 -4.4657267023 0.5085244673 0 2.0371349724 -5.0920203356 0.4267792137 0 0.6247769434 -4.6840864007 1.4557365337 0 0.4456332058 -4.7159976594 -0.3079144598 0 4.5840892816 -0.8176770776 0.1369093904 0 4.8779941399 -0.2526092818 1.0349641836 0 5.2467782791 -1.6834025511 0.0202420297 0 4.7019079422 -0.14476897 -0.7261680076 0 0.4605640598 -2.222951226 0.5881406845 0 0.3920837307 -0.4120157204 -0.9986406823 0 -0.4174239598 5.3534410992 0.377845435