Gaussian 16 GINC-NODO02 FUNES coments ES64L-G16RevC.02 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 437.1177191999997 1 1 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/rC:.3895,-.2254,.2703;-.9982,2.0829,.299;-1.2945,3.445,.2387;-.2288,4.3513,.2866;1.0821,3.855,.3967;1.3003,2.4649,.4228;.253,1.6348,.3404;-2.3057,3.7865,.1632;1.9096,4.5306,.4581;2.2937,2.0752,.5024;-2.0306,.9543,.351;-3.4151,1.1267,.3455;-1.4703,-.2491,.4272;-4.2187,-.0106,.4876;-3.8493,2.0991,.2409;-2.1982,-1.3598,.599;-3.602,-1.2658,.6327;-1.7175,-2.3099,.7045;-4.1969,-2.1452,.7658;-.4883,5.868,.2237;-1.2099,6.1556,-.8804;.6903,6.5245,.1747;-1.1728,6.2533,1.3217;-5.7539,.1115,.489;-6.1562,.7409,-.6355;-6.3033,-1.1207,.5362;-6.1479,.8215,1.5675;2.8034,-2.6446,.3423;3.5602,-3.3974,.416;1.4541,-3.0135,.2562;3.1614,-1.2897,.3319;2.2713,-.4044,.2452;1.0607,-4.5024,.2677;1.5179,-4.9985,-.5629;1.3941,-4.9524,1.1794;-.0031,-4.5908,.1944;4.644,-.8843,.4265;5.0571,-1.2538,1.3418;5.1809,-1.3,-.4005;4.7243,.1824,.4039;.5641,-2.1282,.1695;.3176,-.057,-1.1782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 /usr/local/CompChem/Gaussian/g16/g16 Output=CoIII_acac_H.log chk=CoIII_acac_H.chk Mem=57428MB NProc=24 #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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 -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 R43 R44 R45 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 28 28 28 30 30 31 31 33 33 33 37 37 37 7 13 32 41 42 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 1.8665 1.8665 1.8905 1.9134 1.46 1.3952 1.3296 1.5305 1.3998 1.07 1.406 1.54 1.4074 1.07 1.339 1.07 1.3952 1.3296 1.3998 1.07 1.339 1.406 1.54 1.4074 1.07 1.07 1.35 1.35 1.35 1.35 1.35 1.35 1.07 1.4014 1.4014 1.54 1.2584 1.2584 1.54 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 7 7 7 13 13 32 32 41 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 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 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 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 13 32 42 41 42 41 42 42 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 86.3662 99.6522 85.3344 94.7448 92.0499 79.2991 92.6791 93.838 122.0211 125.3186 112.6512 117.9616 121.02 121.0176 118.9471 120.5262 120.5266 119.6451 120.1776 120.1772 119.3366 120.3303 120.3323 113.8019 124.2599 121.9382 125.3186 112.6512 122.0211 117.9616 121.02 121.0176 113.8019 124.2599 121.9382 118.9471 120.5262 120.5266 119.3366 120.3323 120.3303 119.6451 120.1776 120.1772 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 140.3324 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 139.5113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 7 13 7 13 1 1 1 1 41 32 41 32 13 7 13 7 -1 -1 -2 -2 181.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.0184 179.2157 175.7112 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 D101 D102 D103 D104 D105 D106 13 13 32 32 42 42 7 7 41 41 42 42 7 41 42 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 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 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 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 4 4 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 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 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 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 -7.5942 172.4987 176.6945 -3.2125 84.7638 -95.1432 7.5942 -172.4987 -171.6215 8.2856 -77.5971 102.31 170.8258 -10.052 -103.4547 -165.733 9.8804 101.8861 -2.9937 177.319 175.8256 -3.8616 -175.0502 4.8593 5.9937 -174.0968 0.0 -178.9153 178.9153 0.0 -0.1941 179.974 179.4932 -0.3388 1.5792 -178.5637 -178.5889 1.2682 -54.9573 -174.9573 65.0427 125.2134 5.2134 -114.7866 0.0794 179.7618 -179.7777 -0.0953 176.5959 -3.3039 -3.0865 177.0137 -175.8256 3.8616 2.9937 -177.319 -5.9937 174.0968 175.0502 -4.8593 0.1941 -179.974 -179.4932 0.3388 -176.5959 3.0865 3.3039 -177.0137 -1.5792 178.5637 178.5889 -1.2682 55.3666 175.3666 -64.6334 -124.8041 -4.8042 115.1958 -0.0794 179.7777 -179.7618 0.0953 -0.0002 180.0 179.9999 0.0001 179.9999 0.0001 -0.0002 -180.0 -60.0003 59.9998 179.9998 119.9996 -120.0004 -0.0004 -7.5458 172.4544 7.7702 -172.23 -59.9997 60.0003 -179.9997 120.0005 -119.9995 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 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 37 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00119 0.00159 0.00289 0.00508 0.01198 0.01396 0.01428 0.01462 0.01783 0.01934 0.01970 0.02013 0.02026 0.02047 0.02079 0.02096 0.02131 0.02215 0.02250 0.02315 0.02471 0.02487 0.02641 0.02693 0.02856 0.03215 0.03505 0.04422 0.05064 0.06257 0.06498 0.07104 0.07374 0.07770 0.09006 0.10556 0.10655 0.10979 0.11461 0.12934 0.15417 0.15703 0.15920 0.15978 0.15993 0.16000 0.16007 0.16017 0.16020 0.16050 0.16174 0.16295 0.16475 0.16800 0.18235 0.18862 0.19977 0.20566 0.21008 0.21507 0.22492 0.22563 0.23510 0.23567 0.23880 0.24446 0.24619 0.24776 0.24935 0.24965 0.25004 0.25018 0.25105 0.25351 0.25434 0.25662 0.26141 0.27359 0.28413 0.28555 0.28740 0.29490 0.30976 0.37000 0.37043 0.37150 0.37202 0.37229 0.37231 0.37231 0.37246 0.37255 0.37292 0.37330 0.37385 0.38080 0.40345 0.41328 0.42077 0.42419 0.43845 0.44331 0.44696 0.45020 0.45301 0.46047 0.46704 0.51820 0.54678 0.54967 0.55050 0.55107 0.55330 0.55534 0.55994 0.56295 0.60136 0.75423 0.80028 -2.56096020e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A78 A79 A80 A81 A82 A83 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 D101 D102 D103 D104 D105 D106 3.66610 3.66106 3.52726 3.52100 2.66654 2.62303 2.54680 2.79086 2.63406 2.06056 2.62410 2.86008 2.62882 2.05913 2.51746 2.06100 2.62166 2.54778 2.63382 2.06012 2.51741 2.62406 2.86030 2.62917 2.06110 2.05912 2.52268 2.51510 2.52440 2.52250 2.51506 2.52448 2.05872 2.64745 2.64897 2.83198 2.40945 2.40860 2.83204 2.07180 2.07984 2.08096 2.08054 2.07195 2.08009 1.44782 1.59654 1.56812 1.60285 1.53520 1.63613 1.60077 1.63223 2.11918 2.17799 1.98601 2.06392 2.10712 2.11213 2.09337 2.07325 2.11644 2.06539 2.12804 2.08975 2.12394 2.13171 2.02753 2.00067 2.18131 2.10053 2.17466 1.98852 2.11997 2.06438 2.10483 2.11396 2.00070 2.18275 2.09937 2.09265 2.07378 2.11668 2.12413 2.02798 2.13107 2.06585 2.12719 2.09013 1.93864 1.95788 1.93282 1.87997 1.87263 1.87844 1.93832 1.95800 1.93329 1.87995 1.87192 1.87886 2.06717 2.06707 2.14780 2.10479 2.16806 2.01031 2.16909 2.10272 2.01129 2.21000 1.96152 1.90637 1.90139 1.91166 1.90847 1.87228 1.90354 1.96092 1.90444 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2.06056 2.62410 2.86008 2.62882 2.05913 2.51747 2.06100 2.62166 2.54777 2.63382 2.06012 2.51742 2.62406 2.86030 2.62917 2.06110 2.05912 2.52268 2.51510 2.52440 2.52250 2.51506 2.52448 2.05871 2.64746 2.64898 2.83198 2.40945 2.40860 2.83204 2.07180 2.07983 2.08096 2.08054 2.07195 2.08009 1.44782 1.59653 1.56811 1.60285 1.53521 1.63614 1.60076 1.63231 2.11918 2.17799 1.98601 2.06392 2.10710 2.11215 2.09337 2.07324 2.11645 2.06539 2.12803 2.08975 2.12394 2.13171 2.02753 2.00067 2.18132 2.10052 2.17465 1.98852 2.11997 2.06437 2.10482 2.11397 2.00070 2.18275 2.09937 2.09266 2.07377 2.11668 2.12413 2.02798 2.13108 2.06585 2.12718 2.09013 1.93863 1.95788 1.93283 1.87998 1.87262 1.87844 1.93832 1.95800 1.93329 1.87996 1.87192 1.87886 2.06717 2.06708 2.14780 2.10479 2.16806 2.01031 2.16909 2.10272 2.01128 2.21000 1.96153 1.90638 1.90137 1.91167 1.90845 1.87229 1.90354 1.96092 1.90444 1.90813 1.87274 1.91198 2.21252 3.05067 3.04435 3.20373 3.14722 0.02799 3.13006 -3.11923 -0.01716 1.56326 -1.61786 -0.00202 3.11049 3.07744 -0.09324 -1.57451 1.53800 -3.00536 0.19796 -1.43648 2.94379 -0.19822 1.40670 0.00520 -3.13099 -3.13713 0.00986 3.09449 -0.00957 -0.04643 3.13269 0.05510 -3.09604 -3.08718 0.04486 0.00293 -3.12198 3.13911 0.01419 -0.00659 3.13829 3.11790 -0.02040 -0.88891 -2.99402 1.19008 2.26959 0.16448 -1.93461 0.00239 -3.13580 3.14077 0.00258 -3.09428 0.00568 0.04410 -3.13913 3.13579 0.00000 0.00443 -3.13135 -0.02190 -3.13593 3.11047 -0.00356 -0.00071 3.12796 3.13505 -0.01947 -3.11212 0.02862 -0.00114 3.13960 -0.00369 -3.13978 -3.13203 0.01506 0.89853 3.00347 -1.17970 -2.25618 -0.15124 1.94878 0.00473 3.14094 -3.13596 0.00025 0.01188 -3.13877 -3.07752 0.05502 3.13888 -0.01770 -0.05490 3.07170 0.03783 2.16320 -2.07999 -3.09548 -0.97011 1.06989 0.10944 -3.04077 -0.10920 3.04667 -2.09111 0.02740 2.15141 1.03679 -3.12788 -1.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001773 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.077557e-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 R43 R44 R45 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 28 28 28 30 30 31 31 33 33 33 37 37 37 7 13 32 41 42 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 1.94 1.9373 1.8665 1.8632 1.4111 1.388 1.3477 1.4769 1.3939 1.0904 1.3886 1.5135 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 1.3349 1.3309 1.3359 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 7 7 7 13 13 32 32 41 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 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 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 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 13 32 42 41 42 41 42 42 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 82.9542 91.4751 89.8468 91.8363 87.9604 93.7436 91.7175 93.52 121.42 124.7897 113.7902 118.2539 120.729 121.0164 119.9414 118.7885 121.263 118.3381 121.9277 119.734 121.6926 122.1379 116.1692 114.6298 124.9801 120.3515 124.5986 113.934 121.4651 118.2801 120.5978 121.1212 114.6316 125.0622 120.2853 119.9003 118.8188 121.2767 121.7037 116.1948 122.1015 118.3645 121.879 119.7557 111.0759 112.178 110.7427 107.7142 107.2937 107.6268 111.0576 112.1852 110.7694 107.7134 107.2532 107.6508 118.4403 118.4346 123.0597 120.5955 124.2206 115.182 124.2799 120.4769 115.2381 126.6237 112.3867 109.2269 108.9414 109.5302 109.3473 107.2737 109.065 112.3524 109.1162 109.3295 107.2991 109.5471 126.7675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 7 13 7 1 1 1 41 32 41 13 7 13 -1 -1 -2 174.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4293 183.5562 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 D101 D102 D103 D104 D105 13 13 32 32 42 42 7 7 41 41 42 42 7 41 42 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 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 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 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 4 4 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 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 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 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 1.5965 179.3334 -178.7255 -0.9886 89.5604 -92.7027 -0.1098 178.2245 176.334 -5.3318 -90.2075 88.1268 -172.1897 11.3429 -82.2988 168.6588 -11.3649 80.5903 0.2973 -179.3938 -179.7486 0.5603 177.305 -0.5463 -2.6538 179.4949 3.1554 -177.3886 -176.8874 2.5686 0.1668 -178.8788 179.857 0.8113 -0.3765 179.811 178.645 -1.1675 -50.9509 -171.5637 68.1674 130.0166 9.4037 -110.8651 0.1373 -179.6707 179.954 0.146 -177.2927 0.3233 2.5261 -179.8579 179.6723 0.0049 0.2552 -179.4122 -1.2591 -179.6802 178.2159 -0.2052 -0.041 179.217 179.6245 -1.1175 -178.3115 1.6398 -0.0649 179.8864 -0.2115 -179.8968 -179.4508 0.8638 51.4731 172.077 -67.6001 -129.2796 -8.6756 111.6472 0.2714 179.9636 -179.6771 0.0152 0.6788 -179.8414 -176.3283 3.1516 179.8401 -1.0157 -3.1527 175.9915 2.1437 123.9173 -119.1997 -177.3811 -55.6075 61.2756 6.2788 -174.2159 -6.2514 174.564 -119.8415 1.5425 123.2374 59.3767 -179.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316222359 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 0 0 0 437.1177191999997 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8.328507 9.022490 2.519084 2.703063 1.498620 3.826843 4.381584 0.000000 4.980340 7.721394 9.086983 9.627504 8.939819 7.550484 6.882444 9.825327 9.564552 7.081950 7.255924 8.256155 5.938417 8.079239 9.293409 5.698293 6.877657 4.708113 6.981372 11.139223 11.738479 11.675539 11.656877 9.406275 10.233131 9.405708 10.117992 2.636568 2.356374 2.167797 4.035833 4.852338 1.096349 0.000000 4.442150 6.969050 8.340110 9.054713 8.566420 7.225354 6.351412 8.957872 9.319490 6.970530 6.292058 7.149821 4.963298 6.837741 8.210853 4.520434 5.594062 3.502899 5.628781 10.546433 11.136016 11.240950 10.903369 8.097963 9.064342 8.058248 8.689596 3.249444 3.495186 2.131550 4.451186 4.868938 1.100603 1.794457 0.000000 4.407654 6.915120 8.298943 9.037257 8.564308 7.217949 6.316473 8.907486 9.332596 6.979057 6.200723 7.028583 4.868746 6.685253 8.093258 4.378706 5.428443 3.346988 5.440257 10.539292 10.968220 11.221369 11.080286 7.933944 8.716379 7.837559 8.764064 3.219485 3.442946 2.128344 4.456798 4.894611 1.101195 1.792917 1.773053 0.000000 4.157895 6.252521 7.204651 6.992800 5.787484 4.615152 4.919419 8.254778 5.909570 3.617642 6.817434 8.195829 6.089265 8.836068 8.875925 6.889841 8.262083 6.556343 8.973153 8.315980 9.165984 8.331860 9.015294 10.347469 10.840457 10.959699 10.908292 2.518316 2.701363 3.825532 1.498649 2.345077 5.030369 4.984492 5.689086 5.702914 0.000000 4.463067 6.318007 7.163747 6.833802 5.580619 4.518353 4.984661 8.227743 5.598108 3.487761 7.006797 8.391110 6.383201 9.113527 9.009688 7.266521 8.620061 7.006432 9.377128 8.084644 9.056661 8.032309 8.674942 10.616604 11.144743 11.301772 11.054107 3.224038 3.455734 4.428403 2.129787 2.637816 5.658008 5.646406 6.158426 6.433430 1.100975 0.000000 4.980097 7.255354 8.257632 8.082098 6.881685 5.701423 5.939372 9.295580 6.986535 4.712209 7.714186 9.076160 6.875623 9.615988 9.811642 7.542225 8.929089 7.075939 9.553475 9.410085 10.245953 9.412755 10.109586 11.127284 11.659050 11.650756 11.726147 2.633919 2.351970 4.033476 2.167463 3.277581 4.984320 4.700279 5.694936 5.688700 1.096428 1.792603 0.000000 4.397297 6.183867 7.023825 6.696058 5.448610 4.389276 4.857772 8.087036 5.475208 3.370399 6.879081 8.246443 6.286735 8.978448 8.848323 7.179225 8.511592 6.948973 9.276661 7.953405 8.733409 7.869015 8.780116 10.471108 10.833247 11.139892 11.085920 3.244061 3.479648 4.476646 2.130264 2.626083 5.732249 5.735125 6.478411 6.258050 1.100738 1.773274 1.794819 0.000000 1.863234 4.480605 5.859014 6.530675 6.059762 4.727924 3.797504 6.558217 6.864595 4.600953 4.009194 5.106253 2.730622 5.189045 6.099644 2.871207 4.241059 2.251088 4.751109 8.036183 8.590109 8.722477 8.512009 6.646683 7.407912 6.974465 7.297002 2.365916 3.316941 1.275028 2.885878 2.722091 2.344700 3.277359 2.614168 2.648448 4.380061 4.859106 4.850362 4.901172 0.000000 1.411073 3.115278 4.366753 4.920207 4.474501 3.258473 2.395861 5.143873 5.294514 3.325534 3.082354 4.298014 2.355813 4.824582 5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 0.1441617 0.1240450 0.0684015 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= 500 500 500 500 500 MxSgAt= 42 MxSgA2= 42. 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= 500 500 500 500 500 MxSgAt= 42 MxSgA2= 42. 1 -4.42772692e-01 6.28624605e-01 1.36040988e+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 40 41 42 27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 9 9 9 6 1 6 6 8 6 1 1 1 6 1 1 1 8 1 0.034996912 -0.043253806 -0.016068768 -0.032722492 -0.005927197 -0.003397496 0.018108934 -0.003494456 0.002675055 0.007564215 -0.004181299 -0.000658277 -0.018530035 -0.013996201 -0.000558848 -0.027538759 0.029803477 -0.004263085 0.018348414 0.000104201 0.007392705 -0.014623113 0.004587750 -0.000442807 0.012830809 0.007381333 0.000828886 0.011871261 -0.011594715 -0.000507088 0.002047392 0.032643275 -0.005296327 0.005384807 -0.017074396 0.003600954 0.001244430 -0.013665679 0.003559688 0.004664817 -0.007289883 -0.000726387 -0.005766163 0.014084896 -0.000717985 -0.032624341 0.023968012 -0.003400893 0.012169588 0.020103253 -0.001860922 0.012364300 -0.010253324 -0.000884539 -0.006258367 -0.013303964 0.001807260 0.006305300 -0.021106051 0.000790726 0.009581918 0.004710217 0.018589389 -0.023199680 0.000223808 0.000392512 0.008917449 0.003343451 -0.019006989 0.021537082 -0.004410688 -0.000219648 -0.003072371 -0.008952977 0.019340908 -0.002213822 0.023053647 -0.000743567 -0.003289646 -0.010245180 -0.018354167 -0.000221446 0.000551238 0.000494546 0.011177981 -0.011105906 0.000975103 0.014171068 -0.004892063 0.000394903 0.005008876 -0.014017604 -0.000146855 0.015402131 0.046958565 0.002554521 0.002183091 0.041712343 -0.001752417 0.010112528 -0.010274241 -0.015381320 0.007929444 -0.009067163 0.017270530 -0.019836463 -0.002113917 -0.001482620 -0.041455690 -0.002547554 -0.003582214 0.008438619 -0.008594895 0.017278851 0.011036374 -0.009363934 -0.015356872 0.001877367 0.019858696 -0.000440093 -0.042287455 -0.008748821 0.002365620 -0.001635266 -0.003612250 0.014938022 0.046958565 0.014915527 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -2896.28050209431 -2896.28050403687 -0.000001942559 -2896.28050414596 -0.000000109088 -2896.28050414659 -0.000000000636 -2896.28050414915 -0.000000002556 -2896.28050414929 -0.000000000140 -2896.28050414933 -0.000000000040 -2896.28050414935 -0.000000000019 -2896.28050414941 -0.000000000064 -2896.28050414933 0.000000000083 -2896.28050415 10 2.881134385177e+03 -1.332278225143e+04 4.292551065527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526663237 LenY= 7526401605 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) PT61664.900S 2024-02-27T13:49:03.000 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.710616 0.173038 0.007005 -0.136952 -0.010680 0.170092 -0.280472 0.080282 0.078168 0.090223 0.173628 0.006364 -0.285498 -0.136258 0.079961 0.167694 -0.009040 0.090136 0.077202 0.672551 -0.187632 -0.181738 -0.187248 0.672642 -0.187644 -0.181754 -0.187338 -0.241845 0.019649 0.130864 0.131919 -0.393212 0.021027 0.072232 0.072416 0.048413 0.021522 0.072061 0.072107 0.047560 -0.391061 0.039001 1.00000 -24.86628 -24.86623 -24.86312 -24.86300 -24.86199 -24.86193 -19.27920 -19.27895 -14.52343 -14.52304 -10.56612 -10.56611 -10.39479 -10.39466 -10.39261 -10.39243 -10.37523 -10.37502 -10.36692 -10.36690 -10.35178 -10.35160 -10.34596 -10.34586 -10.29763 -10.29759 -10.28663 -3.86673 -2.54579 -2.54255 -2.53046 -1.42650 -1.42649 -1.33123 -1.33121 -1.32758 -1.32747 -1.15408 -1.13640 -1.11775 -1.08910 -0.96454 -0.95760 -0.93686 -0.88385 -0.87958 -0.84293 -0.84056 -0.83047 -0.79953 -0.79837 -0.77118 -0.75549 -0.75212 -0.71378 -0.70727 -0.70444 -0.70436 -0.70295 -0.68000 -0.66510 -0.65527 -0.63923 -0.61544 -0.61175 -0.60631 -0.60087 -0.59656 -0.58060 -0.57993 -0.57882 -0.57502 -0.57393 -0.57121 -0.56235 -0.55798 -0.55073 -0.54419 -0.53857 -0.53355 -0.53132 -0.53013 -0.52294 -0.51849 -0.51541 -0.51533 -0.51264 -0.50225 -0.49704 -0.49237 -0.48903 -0.48418 -0.46924 -0.46897 -0.45927 -0.45717 -0.44484 -0.43883 -0.42045 -0.41838 -0.41628 -0.40910 -0.37689 -0.37498 -0.37224 -0.36728 -0.35054 -0.31926 -0.04401 -0.00541 -0.00056 0.01383 0.02181 0.02962 0.05977 0.09573 0.15279 0.15443 0.15645 0.15763 0.16024 0.17844 0.18565 0.19105 0.20498 0.20921 0.21145 0.22252 0.23189 0.23301 0.23385 0.23863 0.24499 0.25457 0.25962 0.26730 0.27943 0.28305 0.28345 0.28542 0.28803 0.30608 0.30705 0.31330 0.31841 0.32392 0.33915 0.34230 0.34669 0.34802 0.36998 0.38124 0.39439 0.39526 0.40037 0.40887 0.42425 0.43172 0.44119 0.45762 0.45807 0.46102 0.46238 0.47527 0.48713 0.49076 0.50194 0.50352 0.50752 0.50939 0.51212 0.51543 0.52762 0.53864 0.54103 0.54124 0.54486 0.54752 0.54997 0.56927 0.57540 0.58408 0.58445 0.61046 0.62609 0.63690 0.64366 0.65135 0.65508 0.66008 0.66269 0.67013 0.67131 0.67820 0.69072 0.69381 0.69967 0.70408 0.70472 0.71362 0.71481 0.72198 0.72277 0.72995 0.73414 0.73627 0.74229 0.74884 0.75207 0.75342 0.75745 0.77667 0.78160 0.78534 0.78657 0.79704 0.79877 0.80823 0.81398 0.81742 0.82823 0.83608 0.84008 0.85522 0.86187 0.88605 0.89553 0.90016 0.90624 0.91675 0.92764 0.93116 0.96394 0.97060 1.01631 1.05904 1.08346 1.09228 1.09360 1.11010 1.12369 1.15094 1.15612 1.16155 1.16471 1.16536 1.16963 1.17491 1.17975 1.19673 1.19888 1.20579 1.21476 1.22531 1.24307 1.25269 1.26474 1.26698 1.27061 1.27693 1.28361 1.29042 1.29637 1.30523 1.30665 1.33475 1.35376 1.36544 1.37668 1.38797 1.39711 1.39968 1.40341 1.40861 1.42252 1.43428 1.43521 1.44073 1.44680 1.44912 1.45805 1.49267 1.49607 1.50893 1.51281 1.52966 1.53370 1.54447 1.54781 1.55940 1.56128 1.56606 1.56809 1.59780 1.61369 1.61736 1.64180 1.64734 1.65885 1.66011 1.67328 1.68393 1.68666 1.69163 1.69622 1.72581 1.73117 1.73854 1.75035 1.75639 1.77548 1.77615 1.78311 1.78866 1.80642 1.81226 1.82945 1.83143 1.83519 1.83674 1.84117 1.84808 1.86135 1.86870 1.87254 1.87761 1.88128 1.88837 1.89968 1.90735 1.91531 1.92381 1.94539 1.94941 1.95103 1.96162 1.96449 1.97818 1.98184 1.99368 1.99448 2.00069 2.01119 2.02357 2.03167 2.04390 2.05489 2.06459 2.06907 2.08731 2.10094 2.10924 2.11662 2.12339 2.13349 2.13363 2.13912 2.14892 2.15865 2.16672 2.17741 2.18085 2.18297 2.18386 2.21929 2.23124 2.25977 2.27184 2.27930 2.30874 2.32421 2.33764 2.33921 2.34530 2.35375 2.35500 2.36826 2.37300 2.42819 2.44174 2.44293 2.44741 2.45874 2.46492 2.47837 2.50072 2.50695 2.52631 2.54615 2.55462 2.58593 2.61630 2.62361 2.63290 2.63890 2.66424 2.67935 2.68980 2.70379 2.72833 2.74260 2.78174 2.78308 2.80867 2.81536 2.82949 2.83009 2.83866 2.86385 2.88081 2.88525 2.91070 2.91722 2.92608 2.97732 2.98134 2.98722 2.99299 2.99617 3.02826 3.04852 3.07283 3.07485 3.07515 3.10817 3.10851 3.11393 3.11630 3.11641 3.11844 3.12194 3.12232 3.12436 3.13374 3.13390 3.14437 3.14733 3.15504 3.15988 3.17391 3.19067 3.19374 3.21133 3.25101 3.25180 3.26025 3.31663 3.33817 3.47488 3.49552 3.50187 3.50944 3.51403 3.60298 3.61709 3.61840 3.67381 3.67907 3.68624 3.72697 3.73739 3.76043 3.78005 3.92106 3.92130 3.95826 3.96877 4.92485 4.93891 4.95276 4.95821 5.02981 5.03813 5.12099 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.688496 0.171253 -0.021971 -0.115680 -0.010901 0.138550 -0.277356 0.093738 0.089625 0.094115 0.171193 -0.022250 -0.274320 -0.115965 0.093496 0.138712 -0.011234 0.094059 0.089679 0.628503 -0.181351 -0.169427 -0.181194 0.628804 -0.181260 -0.169383 -0.181326 -0.240016 0.048602 0.162244 0.162344 -0.399586 -0.012378 0.064523 0.082462 0.085970 -0.012764 0.084678 0.064602 0.083790 -0.402315 0.021237 1.00000 1.79246586e-01 -2.81367749e-02 9.53363195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4556 -0.0715 2.4232 2.4667 -131.4714 -131.4097 -162.6863 0.2303 -0.6647 -0.8276 10.3844 10.4461 -20.8305 0.2303 -0.6647 -0.8276 496.1328 -496.5532 -183.6648 148.5541 -145.6991 -54.2276 132.6896 -136.4589 -51.2731 0.9270 -8678.4796 -8637.1777 -447.4112 727.4384 212.0919 768.3083 -208.8479 202.0655 -164.6349 -2619.7724 -1552.3597 -1538.7282 -48.7486 63.8700 274.0455 0 -2896.2805041 3.769E-9 1.369E-5 7.7205803,7.7664174,-15.4869978,0.1712356,-0.4942004,-0.6152673 C01 [X(C17H14Co1F6N2O2)] 1.8100674 -1.6884952 0.2287905 0.000006755 -0.000002027 0.000001605 -0.000009048 0.000004812 -0.000006676 -0.000013899 -0.000004151 -0.000017769 -0.000001985 0.000003084 -0.000023394 -0.000020154 0.000005465 -0.000020549 -0.000006270 0.000006374 -0.000019238 -0.000003179 -0.000006245 -0.000002532 -0.000013916 -0.000009833 -0.000016257 -0.000015806 0.000008868 -0.000023588 -0.000007383 0.000009350 -0.000009632 -0.000006476 -0.000008664 -0.000001683 -0.000005514 -0.000009234 -0.000000634 0.000006801 -0.000000573 0.000003792 0.000002284 -0.000022397 0.000004892 -0.000004100 -0.000011159 -0.000004737 0.000005779 -0.000010410 0.000011586 0.000006021 -0.000008898 0.000011112 0.000010078 -0.000003478 0.000014896 0.000009319 -0.000014354 0.000017366 -0.000018733 -0.000000727 -0.000025054 -0.000025754 -0.000010627 -0.000029906 -0.000024380 0.000002599 -0.000032849 -0.000021036 0.000005677 -0.000033298 0.000001441 -0.000017460 0.000004304 -0.000003807 -0.000027579 0.000001072 0.000004269 -0.000024146 0.000013698 -0.000001224 -0.000016184 0.000003057 0.000011382 0.000011246 0.000017574 0.000013142 0.000014275 0.000016610 0.000005150 0.000007588 0.000017908 0.000005182 0.000014006 -0.000001851 -0.000000492 0.000013001 0.000002189 0.000023394 0.000008599 0.000022518 0.000017971 0.000008173 0.000029013 0.000020098 0.000009615 0.000027444 0.000019228 -0.000000014 0.000026475 0.000006177 0.000017145 0.000004150 0.000003769 0.000020836 -0.000002465 0.000008162 0.000021191 0.000006335 -0.000001259 0.000014130 -0.000002833 0.000015583 0.000005724 0.000013962 0.000002429 -0.000003597 0.000003387 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 Gaussian 16 GINC-NODO02 FUNES 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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_acac_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 28 28 28 30 30 31 31 33 33 33 37 37 37 7 13 32 41 42 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 1.94 1.9373 1.8665 1.8632 1.4111 1.388 1.3477 1.4769 1.3939 1.0904 1.3886 1.5135 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 1.3349 1.3309 1.3359 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 7 7 7 13 13 32 32 41 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 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 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 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 13 32 42 41 42 41 42 42 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 82.9542 91.4751 89.8468 91.8363 87.9604 93.7436 91.7175 93.52 121.42 124.7897 113.7902 118.2539 120.729 121.0164 119.9414 118.7885 121.263 118.3381 121.9277 119.734 121.6926 122.1379 116.1692 114.6298 124.9801 120.3515 124.5986 113.934 121.4651 118.2801 120.5978 121.1212 114.6316 125.0622 120.2853 119.9003 118.8188 121.2767 121.7037 116.1948 122.1015 118.3645 121.879 119.7557 111.0759 112.178 110.7427 107.7142 107.2937 107.6268 111.0576 112.1852 110.7694 107.7134 107.2532 107.6508 118.4403 118.4346 123.0597 120.5955 124.2206 115.182 124.2799 120.4769 115.2381 126.6237 112.3867 109.2269 108.9414 109.5302 109.3473 107.2737 109.065 112.3524 109.1162 109.3295 107.2991 109.5471 126.7675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 7 13 7 13 1 1 1 1 41 32 41 32 13 7 13 7 -1 -1 -2 -2 174.7905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4293 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 D101 D102 D103 D104 D105 D106 13 13 32 32 42 42 7 7 41 41 42 42 7 41 42 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 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 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 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 4 4 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 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 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 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 1.5965 179.3334 -178.7255 -0.9886 89.5604 -92.7027 -0.1098 178.2245 176.334 -5.3318 -90.2075 88.1268 -172.1897 11.3429 -82.2988 168.6588 -11.3649 80.5903 0.2973 -179.3938 -179.7486 0.5603 177.305 -0.5463 -2.6538 179.4949 3.1554 -177.3886 -176.8874 2.5686 0.1668 -178.8788 179.857 0.8113 -0.3765 179.811 178.645 -1.1675 -50.9509 -171.5637 68.1674 130.0166 9.4037 -110.8651 0.1373 -179.6707 179.954 0.146 -177.2927 0.3233 2.5261 -179.8579 179.6723 0.0049 0.2552 -179.4122 -1.2591 -179.6802 178.2159 -0.2052 -0.041 179.217 179.6245 -1.1175 -178.3115 1.6398 -0.0649 179.8864 -0.2115 -179.8968 -179.4508 0.8638 51.4731 172.077 -67.6001 -129.2796 -8.6756 111.6472 0.2714 179.9636 -179.6771 0.0152 0.6788 -179.8414 -176.3283 3.1516 179.8401 -1.0157 -3.1527 175.9915 2.1437 123.9173 -119.1997 -177.3811 -55.6075 61.2756 6.2788 -174.2159 -6.2514 174.564 -119.8415 1.5425 123.2374 59.3767 -179.2393 -57.5443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00067 0.00125 0.00182 0.00390 0.00661 0.00834 0.00942 0.01302 0.01365 0.01443 0.01603 0.01726 0.01803 0.01822 0.01885 0.02025 0.02063 0.02225 0.02435 0.02496 0.02503 0.02617 0.02749 0.02894 0.03006 0.03122 0.03142 0.03274 0.03705 0.04247 0.04439 0.05130 0.05160 0.05466 0.05470 0.09930 0.10568 0.11307 0.11340 0.11733 0.11799 0.12090 0.12160 0.12176 0.12201 0.12544 0.12565 0.12691 0.12746 0.13128 0.13533 0.13720 0.13830 0.13886 0.14267 0.14392 0.14485 0.15690 0.16652 0.17619 0.17971 0.19199 0.19577 0.19656 0.19750 0.20291 0.20319 0.20757 0.21461 0.21931 0.22549 0.23755 0.23961 0.24231 0.24532 0.26325 0.26412 0.26922 0.27170 0.28944 0.29760 0.32106 0.32563 0.32766 0.34575 0.34617 0.34716 0.34751 0.35622 0.35671 0.36884 0.37192 0.37197 0.37259 0.37352 0.37397 0.37463 0.38358 0.38591 0.39498 0.39614 0.39665 0.40254 0.41351 0.43245 0.44341 0.45489 0.45631 0.46333 0.50090 0.50430 0.51887 0.52362 0.56666 0.56800 0.56863 0.57079 0.57657 0.66505 Angle between quadratic step and forces= 78.89 degrees. 1 2 0.00037597 0.00000015 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A78 A79 A80 A81 A82 A83 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 D101 D102 D103 D104 D105 D106 3.66610 3.66106 3.52726 3.52100 2.66654 2.62303 2.54680 2.79086 2.63406 2.06056 2.62410 2.86008 2.62882 2.05913 2.51746 2.06100 2.62166 2.54778 2.63382 2.06012 2.51741 2.62406 2.86030 2.62917 2.06110 2.05912 2.52268 2.51510 2.52440 2.52250 2.51506 2.52448 2.05872 2.64745 2.64897 2.83198 2.40945 2.40860 2.83204 2.07180 2.07984 2.08096 2.08054 2.07195 2.08009 1.44782 1.59654 1.56812 1.60285 1.53520 1.63613 1.60077 1.63223 2.11918 2.17799 1.98601 2.06392 2.10712 2.11213 2.09337 2.07325 2.11644 2.06539 2.12804 2.08975 2.12394 2.13171 2.02753 2.00067 2.18131 2.10053 2.17466 1.98852 2.11997 2.06438 2.10483 2.11396 2.00070 2.18275 2.09937 2.09265 2.07378 2.11668 2.12413 2.02798 2.13107 2.06585 2.12719 2.09013 1.93864 1.95788 1.93282 1.87997 1.87263 1.87844 1.93832 1.95800 1.93329 1.87995 1.87192 1.87886 2.06717 2.06707 2.14780 2.10479 2.16806 2.01031 2.16909 2.10272 2.01129 2.21000 1.96152 1.90637 1.90139 1.91166 1.90847 1.87228 1.90354 1.96092 1.90444 1.90816 1.87272 1.91196 2.21251 3.05067 3.04436 3.20366 3.14721 0.02786 3.12996 -3.11935 -0.01726 1.56312 -1.61797 -0.00192 3.11060 3.07761 -0.09306 -1.57442 1.53810 -3.00528 0.19797 -1.43639 2.94365 -0.19835 1.40657 0.00519 -3.13101 -3.13720 0.00978 3.09456 -0.00953 -0.04632 3.13278 0.05507 -3.09602 -3.08727 0.04483 0.00291 -3.12202 3.13910 0.01416 -0.00657 3.13829 3.11794 -0.02038 -0.88926 -2.99435 1.18975 2.26922 0.16413 -1.93496 0.00240 -3.13584 3.14079 0.00255 -3.09434 0.00564 0.04409 -3.13911 3.13587 0.00009 0.00445 -3.13133 -0.02198 -3.13601 3.11046 -0.00358 -0.00072 3.12793 3.13504 -0.01950 -3.11212 0.02862 -0.00113 3.13961 -0.00369 -3.13979 -3.13201 0.01508 0.89837 3.00331 -1.17984 -2.25635 -0.15142 1.94861 0.00474 3.14096 -3.13596 0.00026 0.01185 -3.13882 -3.07751 0.05500 3.13880 -0.01773 -0.05502 3.07163 0.03741 2.16276 -2.08043 -3.09588 -0.97053 1.06946 0.10959 -3.04064 -0.10911 3.04672 -2.09163 0.02692 2.15090 1.03632 -3.12832 -1.00434 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00007 0.00001 0.00006 0.00002 -0.00000 -0.00002 0.00009 0.00001 0.00017 0.00016 0.00015 0.00015 0.00018 0.00017 -0.00019 -0.00013 -0.00028 -0.00022 -0.00021 -0.00015 -0.00014 -0.00005 -0.00012 0.00018 0.00019 0.00017 -0.00000 0.00001 0.00008 0.00009 -0.00004 -0.00004 -0.00011 -0.00011 -0.00005 -0.00011 0.00002 -0.00004 0.00004 0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00000 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 -0.00001 0.00006 -0.00004 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00014 -0.00014 -0.00007 -0.00007 0.00018 0.00012 0.00011 0.00006 0.00003 0.00009 0.00003 0.00009 -0.00007 -0.00007 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 0.00042 0.00042 0.00043 0.00048 0.00048 0.00049 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00012 -0.00003 0.00008 -0.00006 0.00018 0.00004 0.00075 0.00080 0.00079 0.00067 0.00072 0.00071 -0.00017 -0.00008 -0.00011 0.00002 0.00134 0.00124 0.00133 0.00122 0.00111 0.00120 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00007 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00007 0.00001 0.00006 0.00002 -0.00000 -0.00002 0.00009 0.00001 0.00017 0.00016 0.00015 0.00015 0.00018 0.00017 -0.00019 -0.00013 -0.00028 -0.00022 -0.00021 -0.00015 -0.00014 -0.00005 -0.00012 0.00018 0.00019 0.00017 -0.00000 0.00001 0.00008 0.00009 -0.00004 -0.00004 -0.00011 -0.00011 -0.00005 -0.00011 0.00002 -0.00004 0.00004 0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00000 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 -0.00001 0.00006 -0.00004 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00014 -0.00014 -0.00007 -0.00007 0.00018 0.00012 0.00011 0.00006 0.00003 0.00009 0.00003 0.00009 -0.00007 -0.00007 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 0.00042 0.00042 0.00043 0.00048 0.00048 0.00049 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00012 -0.00003 0.00008 -0.00006 0.00018 0.00004 0.00075 0.00080 0.00079 0.00067 0.00072 0.00071 -0.00017 -0.00008 -0.00011 0.00002 0.00134 0.00124 0.00133 0.00122 0.00111 0.00120 3.66608 3.66106 3.52724 3.52096 2.66654 2.62302 2.54681 2.79087 2.63408 2.06056 2.62408 2.86008 2.62883 2.05913 2.51746 2.06100 2.62165 2.54778 2.63383 2.06012 2.51742 2.62405 2.86030 2.62917 2.06110 2.05912 2.52269 2.51509 2.52440 2.52250 2.51506 2.52447 2.05871 2.64745 2.64898 2.83197 2.40944 2.40860 2.83204 2.07179 2.07983 2.08096 2.08055 2.07195 2.08008 1.44782 1.59653 1.56814 1.60284 1.53521 1.63615 1.60075 1.63230 2.11919 2.17799 1.98601 2.06392 2.10709 2.11216 2.09337 2.07323 2.11647 2.06540 2.12803 2.08975 2.12394 2.13171 2.02753 2.00068 2.18132 2.10052 2.17464 1.98852 2.11998 2.06437 2.10480 2.11400 2.00070 2.18276 2.09936 2.09265 2.07375 2.11671 2.12413 2.02798 2.13107 2.06586 2.12719 2.09013 1.93862 1.95788 1.93284 1.87998 1.87262 1.87844 1.93831 1.95801 1.93330 1.87995 1.87192 1.87886 2.06717 2.06707 2.14780 2.10479 2.16805 2.01031 2.16909 2.10272 2.01128 2.20999 1.96155 1.90639 1.90135 1.91167 1.90844 1.87228 1.90351 1.96093 1.90446 1.90809 1.87274 1.91201 2.21253 3.05067 3.04435 3.20375 3.14723 0.02803 3.13012 -3.11920 -0.01711 1.56330 -1.61780 -0.00210 3.11048 3.07733 -0.09328 -1.57463 1.53796 -3.00542 0.19792 -1.43651 2.94383 -0.19817 1.40673 0.00519 -3.13100 -3.13713 0.00987 3.09451 -0.00957 -0.04643 3.13267 0.05502 -3.09613 -3.08724 0.04479 0.00295 -3.12198 3.13912 0.01419 -0.00660 3.13830 3.11791 -0.02038 -0.88922 -2.99431 1.18978 2.26927 0.16417 -1.93492 0.00238 -3.13579 3.14075 0.00258 -3.09429 0.00569 0.04407 -3.13914 3.13574 -0.00005 0.00438 -3.13140 -0.02180 -3.13589 3.11057 -0.00352 -0.00068 3.12802 3.13507 -0.01942 -3.11219 0.02855 -0.00114 3.13960 -0.00367 -3.13980 -3.13205 0.01501 0.89880 3.00373 -1.17942 -2.25587 -0.15094 1.94910 0.00470 3.14095 -3.13599 0.00026 0.01183 -3.13875 -3.07763 0.05498 3.13888 -0.01779 -0.05485 3.07167 0.03816 2.16356 -2.07964 -3.09522 -0.96982 1.07017 0.10941 -3.04073 -0.10922 3.04674 -2.09029 0.02816 2.15223 1.03754 -3.12720 -1.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.002354 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.919592e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 42 42 42 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 -0.0318770175 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.785541 0.000000 4.120631 1.388049 0.000000 4.686059 2.387755 1.393886 0.000000 4.215278 2.744107 2.409006 1.388615 0.000000 2.915762 2.324963 2.744709 2.386906 1.391114 0.000000 1.940016 1.347706 2.386084 2.751561 2.378472 1.332182 0.000000 4.936517 2.159263 1.090401 2.167544 3.403879 3.834860 3.371628 0.000000 5.066064 3.833070 3.409819 2.171627 1.089642 2.150843 3.354037 4.324844 0.000000 2.988946 3.287606 3.833922 3.394586 2.176890 1.090633 2.060518 4.923563 2.511824 0.000000 2.783574 1.476861 2.539108 3.783137 4.215461 3.619581 2.367112 2.801473 5.302387 4.425524 0.000000 4.118352 2.536253 3.057234 4.444621 5.194870 4.842801 3.677443 2.788215 6.276693 5.732021 1.387320 0.000000 1.937347 2.369468 3.681473 4.747963 4.844384 3.894490 2.568059 4.111245 5.881781 4.418362 1.348226 2.386424 0.000000 4.684754 3.781412 4.444932 5.826955 6.505563 6.005550 4.745274 4.151840 7.593979 6.794738 2.387348 1.393760 2.752501 0.000000 4.932472 2.794614 2.783314 4.147421 5.142566 5.085191 4.103747 2.151163 6.179709 6.079307 2.157032 1.090169 3.370799 2.168334 0.000000 2.914306 3.620935 4.845972 6.007783 6.172758 5.215262 3.894538 5.092044 7.213598 5.676249 2.324624 2.744397 1.332158 2.387372 3.834257 0.000000 4.213893 4.214995 5.196380 6.506475 6.933790 6.171475 4.842890 5.148044 8.013194 6.781136 2.743310 2.408377 2.378739 1.388592 3.403858 1.391296 0.000000 2.989072 4.428380 5.736372 6.798282 6.784035 5.678175 4.420566 6.086889 7.773274 5.952107 3.287813 3.833704 2.060823 3.394781 4.923021 1.090687 2.176725 0.000000 5.065272 5.302037 6.278092 7.594907 8.013375 7.212670 5.880744 6.184857 9.089606 7.770786 3.832288 3.409009 3.354395 2.171100 4.324893 2.151235 1.089637 2.511797 0.000000 6.197017 3.771569 2.503095 1.513491 2.529879 3.791288 4.264697 2.713121 2.775046 4.700629 5.041875 5.424925 6.135588 6.814123 4.861987 7.340118 7.675976 8.196146 8.748986 0.000000 6.784757 4.193563 2.868426 2.350711 3.496972 4.634414 4.907479 2.700420 3.818312 5.589704 5.263710 5.389564 6.463210 6.731286 4.666234 7.569505 7.727565 8.496424 8.765266 1.334945 0.000000 6.862734 4.747820 3.634657 2.362799 2.744097 4.133182 4.938653 4.006039 2.442270 4.823532 6.126403 6.648784 7.104092 8.042380 6.147731 8.367594 8.824942 9.148122 9.908758 1.330933 2.152826 0.000000 6.739062 4.267444 2.997032 2.346764 3.369738 4.529066 4.882236 2.951932 3.619419 5.441078 5.394446 5.626611 6.529034 6.968733 4.984759 7.666161 7.898654 8.554288 8.943359 1.335856 2.151006 2.152362 0.000000 6.196548 5.039488 5.423573 6.812924 7.674446 7.337786 6.132910 4.863604 8.747542 8.192908 3.771405 2.503478 4.265888 1.513607 2.715492 3.791977 2.530131 4.700919 2.774491 7.574217 7.305778 8.863183 7.607923 0.000000 6.760140 5.262598 5.414313 6.749629 7.724236 7.549347 6.441689 4.723315 8.760744 8.464784 4.194039 2.872378 4.903537 2.350475 2.708099 4.628206 3.492675 5.580359 3.811774 7.345189 6.850360 8.619526 7.475949 1.334848 0.000000 6.858060 6.124926 6.652163 8.044866 8.823730 8.362887 7.098962 6.158119 9.907338 9.140443 4.747710 3.635442 4.938806 2.362979 4.008895 4.132522 2.743565 4.821639 2.440287 8.869582 8.599201 10.145381 8.925854 1.330911 2.152719 0.000000 6.768099 5.389231 5.592528 6.942653 7.897695 7.683952 6.547826 4.919135 8.944115 8.584404 4.266643 2.993344 4.889891 2.347268 2.948435 4.538559 3.375935 5.453871 3.627032 7.560191 7.359583 8.882050 7.358929 1.335895 2.150400 2.152707 0.000000 3.198945 5.929334 7.189197 7.461730 6.583821 5.203471 4.825546 8.087827 7.087437 4.576557 5.925810 7.182851 4.821318 7.454450 8.079710 5.197492 6.576332 4.571658 7.079502 8.946480 9.645932 9.320281 9.553515 8.938801 9.600317 9.304704 9.592356 0.000000 4.287207 7.009240 8.255012 8.474331 7.531468 6.169865 5.881212 9.166427 7.954434 5.450704 7.004605 8.245960 5.875534 8.462647 9.155762 6.160325 7.519118 5.441667 7.940392 9.943635 10.657963 10.249849 10.567593 9.930430 10.604178 10.227076 10.604396 1.089425 0.000000 2.818040 5.580170 6.934362 7.461566 6.810982 5.428170 4.715410 7.706305 7.491657 5.059104 5.242864 6.367543 3.987363 6.429592 7.352272 4.077824 5.415797 3.310259 5.811724 8.973600 9.581498 9.536429 9.501227 7.868697 8.621737 8.117746 8.543346 1.400972 2.145531 0.000000 2.819044 5.243078 6.368116 6.428937 5.414836 4.077131 3.987975 7.354405 5.809850 3.308224 5.576723 6.929587 4.712613 7.458071 7.698774 5.426432 6.808469 5.059842 7.490023 7.867535 8.640481 8.119953 8.517844 8.970856 9.528272 9.525094 9.559105 1.401777 2.146189 2.463800 0.000000 1.866546 4.006790 5.100665 5.178122 4.227454 2.858789 2.726552 6.096463 4.734532 2.233650 4.480400 5.860182 3.799386 6.535853 6.555890 4.734212 6.066694 4.610123 6.873613 6.634177 7.406647 6.961446 7.272559 8.043392 8.548028 8.722819 8.577575 2.366886 3.317523 2.887095 1.274574 0.000000 4.154929 6.819848 8.200369 8.840097 8.265396 6.891892 6.091277 8.883393 8.976143 6.556315 6.250451 7.201998 4.916457 6.990694 8.251225 4.612477 5.785187 3.615070 5.907879 10.350941 10.906845 10.974428 10.836104 8.313944 9.156824 8.328507 9.022490 2.519084 2.703063 1.498620 3.826843 4.381584 0.000000 4.980340 7.721394 9.086983 9.627504 8.939819 7.550484 6.882444 9.825327 9.564552 7.081950 7.255924 8.256155 5.938417 8.079239 9.293409 5.698293 6.877657 4.708113 6.981372 11.139223 11.738479 11.675539 11.656877 9.406275 10.233131 9.405708 10.117992 2.636568 2.356374 2.167797 4.035833 4.852338 1.096349 0.000000 4.442150 6.969050 8.340110 9.054713 8.566420 7.225354 6.351412 8.957872 9.319490 6.970530 6.292058 7.149821 4.963298 6.837741 8.210853 4.520434 5.594062 3.502899 5.628781 10.546433 11.136016 11.240950 10.903369 8.097963 9.064342 8.058248 8.689596 3.249444 3.495186 2.131550 4.451186 4.868938 1.100603 1.794457 0.000000 4.407654 6.915120 8.298943 9.037257 8.564308 7.217949 6.316473 8.907486 9.332596 6.979057 6.200723 7.028583 4.868746 6.685253 8.093258 4.378706 5.428443 3.346988 5.440257 10.539292 10.968220 11.221369 11.080286 7.933944 8.716379 7.837559 8.764064 3.219485 3.442946 2.128344 4.456798 4.894611 1.101195 1.792917 1.773053 0.000000 4.157895 6.252521 7.204651 6.992800 5.787484 4.615152 4.919419 8.254778 5.909570 3.617642 6.817434 8.195829 6.089265 8.836068 8.875925 6.889841 8.262083 6.556343 8.973153 8.315980 9.165984 8.331860 9.015294 10.347469 10.840457 10.959699 10.908292 2.518316 2.701363 3.825532 1.498649 2.345077 5.030369 4.984492 5.689086 5.702914 0.000000 4.463067 6.318007 7.163747 6.833802 5.580619 4.518353 4.984661 8.227743 5.598108 3.487761 7.006797 8.391110 6.383201 9.113527 9.009688 7.266521 8.620061 7.006432 9.377128 8.084644 9.056661 8.032309 8.674942 10.616604 11.144743 11.301772 11.054107 3.224038 3.455734 4.428403 2.129787 2.637816 5.658008 5.646406 6.158426 6.433430 1.100975 0.000000 4.980097 7.255354 8.257632 8.082098 6.881685 5.701423 5.939372 9.295580 6.986535 4.712209 7.714186 9.076160 6.875623 9.615988 9.811642 7.542225 8.929089 7.075939 9.553475 9.410085 10.245953 9.412755 10.109586 11.127284 11.659050 11.650756 11.726147 2.633919 2.351970 4.033476 2.167463 3.277581 4.984320 4.700279 5.694936 5.688700 1.096428 1.792603 0.000000 4.397297 6.183867 7.023825 6.696058 5.448610 4.389276 4.857772 8.087036 5.475208 3.370399 6.879081 8.246443 6.286735 8.978448 8.848323 7.179225 8.511592 6.948973 9.276661 7.953405 8.733409 7.869015 8.780116 10.471108 10.833247 11.139892 11.085920 3.244061 3.479648 4.476646 2.130264 2.626083 5.732249 5.735125 6.478411 6.258050 1.100738 1.773274 1.794819 0.000000 1.863234 4.480605 5.859014 6.530675 6.059762 4.727924 3.797504 6.558217 6.864595 4.600953 4.009194 5.106253 2.730622 5.189045 6.099644 2.871207 4.241059 2.251088 4.751109 8.036183 8.590109 8.722477 8.512009 6.646683 7.407912 6.974465 7.297002 2.365916 3.316941 1.275028 2.885878 2.722091 2.344700 3.277359 2.614168 2.648448 4.380061 4.859106 4.850362 4.901172 0.000000 1.411073 3.115278 4.366753 4.920207 4.474501 3.258473 2.395861 5.143873 5.294514 3.325534 3.082354 4.298014 2.355813 4.824582 5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 0.1441617 0.1240450 0.0684015 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= 500 500 500 500 500 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2896.28050414938 -2896.28050415 1 2.881134386548e+03 -1.332278225038e+04 4.292551063114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526663237 LenY= 7526401605 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12958 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= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 1.41D+02 4.39D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 1.23D+01 9.16D-01. 126 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 1.09D+00 1.78D-01. 126 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 2.15D-02 2.26D-02. 126 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 2.55D-04 1.91D-03. 126 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 1.97D-06 1.22D-04. 126 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 1.27D-08 9.11D-06. 66 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 7.27D-11 8.13D-07. 4 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 3.55D-13 5.27D-08. 2 vectors produced by pass 9 Test12= 4.14D-14 1.00D-09 XBig12= 1.88D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 954 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.434 16.960 393.866 -8.407 -0.985 162.326 291.352 12.274 293.098 -4.691 -1.302 152.906 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT11179.200S 2024-02-27T13:57:13.000 -24.86628 -24.86623 -24.86312 -24.86300 -24.86199 -24.86193 -19.27920 -19.27895 -14.52343 -14.52304 -10.56612 -10.56611 -10.39479 -10.39466 -10.39261 -10.39243 -10.37523 -10.37502 -10.36692 -10.36690 -10.35178 -10.35160 -10.34596 -10.34586 -10.29763 -10.29759 -10.28663 -3.86673 -2.54579 -2.54255 -2.53046 -1.42650 -1.42649 -1.33123 -1.33121 -1.32758 -1.32747 -1.15408 -1.13640 -1.11775 -1.08910 -0.96454 -0.95760 -0.93686 -0.88385 -0.87958 -0.84293 -0.84056 -0.83047 -0.79953 -0.79837 -0.77118 -0.75549 -0.75212 -0.71378 -0.70727 -0.70444 -0.70436 -0.70295 -0.68000 -0.66510 -0.65527 -0.63923 -0.61544 -0.61175 -0.60631 -0.60087 -0.59656 -0.58060 -0.57993 -0.57882 -0.57502 -0.57393 -0.57121 -0.56235 -0.55798 -0.55073 -0.54419 -0.53857 -0.53355 -0.53132 -0.53013 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0.72995 0.73414 0.73627 0.74229 0.74884 0.75207 0.75342 0.75745 0.77667 0.78160 0.78534 0.78657 0.79704 0.79877 0.80823 0.81398 0.81742 0.82823 0.83608 0.84008 0.85522 0.86187 0.88605 0.89553 0.90016 0.90624 0.91675 0.92764 0.93116 0.96394 0.97060 1.01631 1.05904 1.08346 1.09228 1.09360 1.11010 1.12369 1.15094 1.15612 1.16155 1.16471 1.16536 1.16963 1.17491 1.17975 1.19673 1.19888 1.20579 1.21476 1.22531 1.24307 1.25269 1.26474 1.26698 1.27061 1.27693 1.28361 1.29042 1.29637 1.30523 1.30665 1.33475 1.35376 1.36544 1.37668 1.38797 1.39711 1.39968 1.40341 1.40861 1.42252 1.43428 1.43521 1.44073 1.44680 1.44912 1.45805 1.49267 1.49607 1.50893 1.51281 1.52966 1.53370 1.54447 1.54781 1.55940 1.56128 1.56606 1.56809 1.59780 1.61369 1.61736 1.64180 1.64734 1.65885 1.66011 1.67328 1.68393 1.68666 1.69163 1.69622 1.72581 1.73117 1.73854 1.75035 1.75639 1.77548 1.77615 1.78311 1.78866 1.80642 1.81226 1.82945 1.83143 1.83519 1.83674 1.84117 1.84808 1.86135 1.86870 1.87254 1.87761 1.88128 1.88837 1.89968 1.90735 1.91531 1.92381 1.94539 1.94941 1.95103 1.96162 1.96449 1.97818 1.98184 1.99368 1.99448 2.00069 2.01119 2.02357 2.03167 2.04390 2.05489 2.06459 2.06907 2.08731 2.10094 2.10924 2.11662 2.12339 2.13349 2.13363 2.13912 2.14892 2.15865 2.16672 2.17741 2.18085 2.18297 2.18386 2.21929 2.23124 2.25977 2.27184 2.27930 2.30874 2.32421 2.33764 2.33921 2.34530 2.35375 2.35500 2.36826 2.37300 2.42819 2.44174 2.44293 2.44741 2.45874 2.46492 2.47837 2.50072 2.50695 2.52631 2.54615 2.55462 2.58593 2.61630 2.62360 2.63290 2.63890 2.66424 2.67935 2.68980 2.70379 2.72833 2.74260 2.78174 2.78308 2.80867 2.81536 2.82949 2.83009 2.83866 2.86385 2.88081 2.88525 2.91070 2.91722 2.92608 2.97732 2.98134 2.98722 2.99299 2.99617 3.02826 3.04852 3.07283 3.07485 3.07515 3.10817 3.10851 3.11393 3.11630 3.11641 3.11844 3.12194 3.12232 3.12436 3.13374 3.13390 3.14437 3.14733 3.15504 3.15988 3.17391 3.19067 3.19374 3.21133 3.25101 3.25180 3.26025 3.31663 3.33817 3.47488 3.49552 3.50187 3.50944 3.51403 3.60298 3.61709 3.61840 3.67381 3.67907 3.68624 3.72697 3.73739 3.76043 3.78005 3.92106 3.92130 3.95826 3.96877 4.92485 4.93891 4.95276 4.95821 5.02981 5.03813 5.12099 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.688496 0.171253 -0.021971 -0.115679 -0.010901 0.138550 -0.277356 0.093738 0.089625 0.094115 0.171193 -0.022250 -0.274320 -0.115965 0.093496 0.138712 -0.011234 0.094059 0.089679 0.628503 -0.181351 -0.169427 -0.181194 0.628804 -0.181260 -0.169383 -0.181326 -0.240016 0.048602 0.162244 0.162344 -0.399586 -0.012378 0.064523 0.082462 0.085970 -0.012764 0.084678 0.064602 0.083790 -0.402315 0.021237 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 16 17 20 21 22 23 24 25 26 27 28 30 31 32 33 37 41 Co C C C C C N C C N C C C C F F F C F F F C C C O C C O 0.709733 0.171253 0.071767 -0.115679 0.078724 0.232665 -0.277356 0.171193 0.071247 -0.274320 -0.115965 0.232771 0.078445 0.628503 -0.181351 -0.169427 -0.181194 0.628804 -0.181260 -0.169383 -0.181326 -0.191414 0.162244 0.162344 -0.399586 0.220576 0.220307 -0.402315 1.00000 1.79246086e-01 -2.81364327e-02 9.53363217e-01 3.91433766e+02 1.69601777e+01 3.93865761e+02 -8.40734821e+00 -9.85483659e-01 1.62325852e+02 -0.0049 -0.0038 0.0014 2.6431 11.5507 15.2501 25.5127 32.8073 36.5285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4109 32.4476 36.3891 44.0890 66.1106 71.7741 74.4421 79.1875 81.4502 94.4176 97.1202 148.0921 159.2213 166.6173 169.6398 179.7124 191.9582 205.8814 243.9995 265.9417 275.3685 283.7951 294.5365 330.2814 364.8397 369.8916 377.0643 382.7137 416.7450 418.7828 441.1560 453.4994 454.0528 488.7189 494.1481 523.3713 528.8190 555.5701 576.9857 598.2151 610.8319 652.5575 669.4502 683.7310 688.8786 703.2654 707.0296 712.0584 714.7617 728.9281 756.6561 774.0754 789.8890 807.0890 811.6186 827.2017 897.4652 899.4019 903.5044 931.0573 952.8616 981.8169 987.8802 1038.3900 1041.0595 1041.6025 1042.1468 1049.8169 1063.2884 1065.9099 1072.4317 1110.7847 1125.9659 1129.9088 1150.6516 1168.4176 1199.9847 1200.5066 1223.2792 1224.4092 1226.4601 1286.1832 1305.1634 1312.4189 1331.1933 1333.8150 1354.1486 1357.4439 1374.1864 1384.3719 1384.8433 1421.9801 1436.1733 1436.4259 1456.2766 1469.4695 1488.5007 1501.4038 1553.5677 1555.6474 1584.9598 1654.6470 1670.9213 1673.7012 1723.2551 1732.9678 2168.5881 3064.3017 3064.5344 3158.0805 3158.5153 3198.9066 3199.3720 3240.9791 3247.2915 3249.6304 3252.2062 3255.8570 3264.6490 3264.9850 17.5061 18.0841 5.9176 4.1222 10.0890 4.3680 4.0713 4.8628 1.3551 1.1305 4.5568 6.2577 10.8591 3.9154 4.5254 7.7298 7.7933 6.3724 10.3530 4.6904 5.9580 6.3816 7.0050 6.7548 6.7450 7.3325 10.3309 10.5134 7.6307 7.5802 3.1694 4.4476 7.5723 6.2310 4.0722 10.3845 7.9349 6.8122 2.7904 12.3623 8.3894 6.0141 5.0890 7.5388 2.7276 7.1144 8.4497 4.1638 5.1558 1.2406 1.4645 9.0720 1.9785 2.8807 1.1426 10.8664 1.4244 1.4034 6.3696 1.4170 1.6366 2.4335 4.1161 1.4777 1.7865 1.4217 1.3953 1.7342 6.2667 2.5335 6.9317 5.9938 1.7116 2.3936 1.4560 1.4124 12.5554 12.5404 7.2014 1.2993 6.9660 1.6562 2.1033 1.3506 2.1913 11.4279 4.7332 4.2445 1.2213 1.5856 3.3650 1.4599 1.0426 1.0459 1.4385 3.4982 3.0280 4.8241 3.5581 4.1805 4.7177 9.0383 8.7112 9.0278 6.6762 7.4731 1.0260 1.0384 1.0383 1.1027 1.1027 1.1066 1.1065 1.0974 1.0942 1.0959 1.0944 1.0931 1.0987 1.0994 0.0067 0.0112 0.0046 0.0047 0.0260 0.0133 0.0133 0.0180 0.0053 0.0059 0.0253 0.0809 0.1622 0.0640 0.0767 0.1471 0.1692 0.1591 0.3632 0.1954 0.2662 0.3028 0.3580 0.4341 0.5290 0.5911 0.8654 0.9073 0.7808 0.7833 0.3634 0.5389 0.9198 0.8769 0.5859 1.6759 1.3074 1.2388 0.5473 2.6065 1.8443 1.5089 1.3437 2.0765 0.7626 2.0731 2.4887 1.2439 1.5519 0.3884 0.4940 3.2027 0.7273 1.1056 0.4435 4.3808 0.6759 0.6689 3.0636 0.7237 0.8755 1.3821 2.3667 0.9388 1.1408 0.9088 0.8928 1.1261 4.1744 1.6960 4.6971 4.3573 1.2785 1.8005 1.1358 1.1361 10.6520 10.6486 6.3491 1.1477 6.1737 1.6142 2.1109 1.3706 2.2878 11.9786 5.1137 4.6081 1.3588 1.7903 3.8022 1.7393 1.2670 1.2714 1.7974 4.4505 3.9528 6.4071 5.0597 5.9607 6.9826 14.5797 14.3298 14.9000 11.6810 13.2231 2.8429 5.7450 5.7453 6.4796 6.4817 6.6718 6.6732 6.7913 6.7984 6.8183 6.8199 6.8271 6.8995 6.9052 0.0429 0.0161 0.0879 0.0268 0.6058 0.2751 0.0560 0.0247 2.0776 0.1354 14.2235 0.2163 7.5014 0.2358 0.1726 0.4666 0.2083 1.5977 1.3121 4.2187 0.7665 9.0183 11.4994 3.8839 2.2224 11.3173 0.5516 20.3246 6.2001 9.8465 8.4479 5.6201 1.4588 76.7588 0.4410 0.3729 1.4197 0.0528 0.0269 1.2542 5.9791 34.5368 34.4336 0.5536 14.2391 78.9178 52.3033 61.2280 0.8882 4.7801 1.6612 1.2104 2.6833 0.4177 31.6138 7.0123 94.1974 17.7449 33.9078 31.7495 0.2172 7.7661 30.0626 2.5949 52.5948 3.2093 0.2318 0.6738 6.4788 68.9449 20.4701 95.4459 2.0155 81.5408 4.4312 66.8546 240.8746 564.0700 453.9705 45.9966 376.4972 105.5869 263.5124 12.9617 17.8406 7.4578 176.3826 572.2185 53.3684 26.9661 231.2726 271.9990 2.3021 34.3045 109.0163 451.2801 247.1398 47.5192 13.7230 23.9376 730.7357 1209.0946 3.3602 38.9233 18.7008 10.1737 54.8981 2.5173 1.1256 1.1719 1.2006 10.3425 8.1697 2.1836 0.0378 21.4672 22.9013 23.4794 10.4348 12.5362 -0.00 0.00 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AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C17H14CoF6N2O2)] 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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 chk=CoIII_acac_H.chk Mem=57428MB NProc=24 #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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_acac_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1262 A 1097 A 1097 1745 1262 113 113 3252.8494409719 42 42 42 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 -0.0318770175 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785541 0.000000 4.120631 1.388049 0.000000 4.686059 2.387755 1.393886 0.000000 4.215278 2.744107 2.409006 1.388615 0.000000 2.915762 2.324963 2.744709 2.386906 1.391114 0.000000 1.940016 1.347706 2.386084 2.751561 2.378472 1.332182 0.000000 4.936517 2.159263 1.090401 2.167544 3.403879 3.834860 3.371628 0.000000 5.066064 3.833070 3.409819 2.171627 1.089642 2.150843 3.354037 4.324844 0.000000 2.988946 3.287606 3.833922 3.394586 2.176890 1.090633 2.060518 4.923563 2.511824 0.000000 2.783574 1.476861 2.539108 3.783137 4.215461 3.619581 2.367112 2.801473 5.302387 4.425524 0.000000 4.118352 2.536253 3.057234 4.444621 5.194870 4.842801 3.677443 2.788215 6.276693 5.732021 1.387320 0.000000 1.937347 2.369468 3.681473 4.747963 4.844384 3.894490 2.568059 4.111245 5.881781 4.418362 1.348226 2.386424 0.000000 4.684754 3.781412 4.444932 5.826955 6.505563 6.005550 4.745274 4.151840 7.593979 6.794738 2.387348 1.393760 2.752501 0.000000 4.932472 2.794614 2.783314 4.147421 5.142566 5.085191 4.103747 2.151163 6.179709 6.079307 2.157032 1.090169 3.370799 2.168334 0.000000 2.914306 3.620935 4.845972 6.007783 6.172758 5.215262 3.894538 5.092044 7.213598 5.676249 2.324624 2.744397 1.332158 2.387372 3.834257 0.000000 4.213893 4.214995 5.196380 6.506475 6.933790 6.171475 4.842890 5.148044 8.013194 6.781136 2.743310 2.408377 2.378739 1.388592 3.403858 1.391296 0.000000 2.989072 4.428380 5.736372 6.798282 6.784035 5.678175 4.420566 6.086889 7.773274 5.952107 3.287813 3.833704 2.060823 3.394781 4.923021 1.090687 2.176725 0.000000 5.065272 5.302037 6.278092 7.594907 8.013375 7.212670 5.880744 6.184857 9.089606 7.770786 3.832288 3.409009 3.354395 2.171100 4.324893 2.151235 1.089637 2.511797 0.000000 6.197017 3.771569 2.503095 1.513491 2.529879 3.791288 4.264697 2.713121 2.775046 4.700629 5.041875 5.424925 6.135588 6.814123 4.861987 7.340118 7.675976 8.196146 8.748986 0.000000 6.784757 4.193563 2.868426 2.350711 3.496972 4.634414 4.907479 2.700420 3.818312 5.589704 5.263710 5.389564 6.463210 6.731286 4.666234 7.569505 7.727565 8.496424 8.765266 1.334945 0.000000 6.862734 4.747820 3.634657 2.362799 2.744097 4.133182 4.938653 4.006039 2.442270 4.823532 6.126403 6.648784 7.104092 8.042380 6.147731 8.367594 8.824942 9.148122 9.908758 1.330933 2.152826 0.000000 6.739062 4.267444 2.997032 2.346764 3.369738 4.529066 4.882236 2.951932 3.619419 5.441078 5.394446 5.626611 6.529034 6.968733 4.984759 7.666161 7.898654 8.554288 8.943359 1.335856 2.151006 2.152362 0.000000 6.196548 5.039488 5.423573 6.812924 7.674446 7.337786 6.132910 4.863604 8.747542 8.192908 3.771405 2.503478 4.265888 1.513607 2.715492 3.791977 2.530131 4.700919 2.774491 7.574217 7.305778 8.863183 7.607923 0.000000 6.760140 5.262598 5.414313 6.749629 7.724236 7.549347 6.441689 4.723315 8.760744 8.464784 4.194039 2.872378 4.903537 2.350475 2.708099 4.628206 3.492675 5.580359 3.811774 7.345189 6.850360 8.619526 7.475949 1.334848 0.000000 6.858060 6.124926 6.652163 8.044866 8.823730 8.362887 7.098962 6.158119 9.907338 9.140443 4.747710 3.635442 4.938806 2.362979 4.008895 4.132522 2.743565 4.821639 2.440287 8.869582 8.599201 10.145381 8.925854 1.330911 2.152719 0.000000 6.768099 5.389231 5.592528 6.942653 7.897695 7.683952 6.547826 4.919135 8.944115 8.584404 4.266643 2.993344 4.889891 2.347268 2.948435 4.538559 3.375935 5.453871 3.627032 7.560191 7.359583 8.882050 7.358929 1.335895 2.150400 2.152707 0.000000 3.198945 5.929334 7.189197 7.461730 6.583821 5.203471 4.825546 8.087827 7.087437 4.576557 5.925810 7.182851 4.821318 7.454450 8.079710 5.197492 6.576332 4.571658 7.079502 8.946480 9.645932 9.320281 9.553515 8.938801 9.600317 9.304704 9.592356 0.000000 4.287207 7.009240 8.255012 8.474331 7.531468 6.169865 5.881212 9.166427 7.954434 5.450704 7.004605 8.245960 5.875534 8.462647 9.155762 6.160325 7.519118 5.441667 7.940392 9.943635 10.657963 10.249849 10.567593 9.930430 10.604178 10.227076 10.604396 1.089425 0.000000 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5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 C17H14CoF6N2O2(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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/rC:-1.8154,-.0027,.0406;.8713,-.7367,-.0015;2.0134,-1.5254,.0139;1.8589,-2.9107,-.0007;.5866,-3.4659,-.0333;-.5083,-2.6077,-.0426;-.3601,-1.2839,-.0238;3.0041,-1.0708,.0419;.4284,-4.5438,-.0486;-1.5344,-2.9766,-.0626;.867,.7401,.0054;2.0058,1.5314,-.0345;-.3664,1.2833,.0435;1.8482,2.9162,-.0292;2.996,1.0772,-.0747;-.5178,2.6068,.0475;.5746,3.4678,.0145;-1.5445,2.9738,.0773;.414,4.5455,.0184;3.0954,-3.7824,.0418;3.9766,-3.4115,-.8898;2.8114,-5.0672,-.1581;3.7044,-3.6823,1.2266;3.083,3.7912,-.0544;3.9018,3.4367,-1.0473;2.7839,5.0779,-.2161;3.7693,3.675,1.0858;-5.0114,-.001,-.097;-6.0958,.0041,-.2019;-4.3531,1.2219,.0868;-4.3472,-1.2354,-.0917;-3.0849,-1.3709,.0212;-5.1279,2.503,.1526;-6.2098,2.3408,.0804;-4.8955,3.0191,1.0965;-4.802,3.1604,-.6684;-5.1197,-2.5147,-.2046;-4.9362,-3.126,.6925;-6.1972,-2.343,-.3127;-4.7488,-3.0845,-1.0703;-3.0908,1.344,.2185;-1.8094,.0693,-1.3686;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 0.1441617 0.1240450 0.0684015 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= 1204 1204 1204 1204 1204 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2897.41894497186 -2897.51298445428 -0.094039482412 -2898.18614756832 -0.673163114041 -2898.18840869864 -0.002261130326 -2898.18864641726 -0.000237718620 -2898.18905935059 -0.000412933330 -2898.18915773954 -0.000098388948 -2898.18916532042 -0.000007580875 -2898.18916592440 -0.000000603983 -2898.18916606677 -0.000000142368 -2898.18916611165 -0.000000044884 -2898.18916613006 -0.000000018405 -2898.18916613674 -0.000000006679 -2898.18916613927 -0.000000002537 -2898.18916614011 -0.000000000836 -2898.18916614037 -0.000000000265 -2898.18916614031 0.000000000062 -2898.18916614031 0.000000000006 -2898.18916614 18 2.889339394241e+03 -1.333486598765e+04 4.294521130662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7523975654 LenY= 7522381748 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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2.07577 2.08253 2.10240 2.10338 2.11707 2.11773 2.13236 2.14351 2.16175 2.16502 2.16909 2.18461 2.18809 2.19701 2.19720 2.19954 2.21279 2.21807 2.22892 2.23971 2.25292 2.26042 2.27127 2.28132 2.28809 2.30025 2.31850 2.32880 2.34261 2.34900 2.35729 2.37822 2.38053 2.38671 2.40200 2.40461 2.40951 2.42154 2.42683 2.42975 2.43134 2.44013 2.44534 2.44665 2.45315 2.45746 2.46776 2.48355 2.48920 2.50033 2.50833 2.52096 2.53040 2.53888 2.54536 2.55297 2.55591 2.56615 2.57865 2.58022 2.59028 2.59906 2.61351 2.62273 2.63459 2.63624 2.65016 2.66637 2.67057 2.68132 2.69059 2.69740 2.70366 2.71236 2.72020 2.72824 2.73022 2.74070 2.74763 2.74885 2.76136 2.76920 2.77916 2.78667 2.79847 2.80235 2.81595 2.82188 2.82945 2.83757 2.84747 2.85210 2.85405 2.86125 2.86449 2.86960 2.87631 2.88090 2.88615 2.88874 2.89140 2.90333 2.90465 2.91094 2.91665 2.91886 2.92078 2.92676 2.93092 2.94209 2.94809 2.94998 2.95095 2.95859 2.96345 2.96690 2.98353 2.99250 2.99939 3.00106 3.00309 3.00754 3.00940 3.01887 3.02141 3.03128 3.03164 3.03725 3.04318 3.05037 3.05347 3.05526 3.06282 3.06430 3.07038 3.07418 3.07727 3.08163 3.08941 3.09275 3.09952 3.10034 3.11046 3.11304 3.11764 3.12066 3.13168 3.14238 3.14545 3.15708 3.15818 3.16808 3.16927 3.17642 3.17845 3.18041 3.19050 3.19356 3.20712 3.21091 3.21256 3.22151 3.22441 3.22791 3.23157 3.23386 3.23911 3.24415 3.24555 3.25137 3.25756 3.25936 3.26136 3.26579 3.27349 3.28174 3.29495 3.30104 3.30438 3.30805 3.31320 3.31388 3.32741 3.32894 3.33076 3.33359 3.34171 3.34902 3.34934 3.35410 3.36627 3.37344 3.37703 3.38105 3.38725 3.39429 3.40182 3.40569 3.41678 3.42053 3.43549 3.43926 3.44765 3.44933 3.45246 3.46569 3.46971 3.48192 3.48348 3.49167 3.49543 3.49691 3.50974 3.51446 3.51613 3.52755 3.54038 3.55201 3.55619 3.56310 3.56469 3.56537 3.56692 3.57267 3.58498 3.58586 3.58881 3.59444 3.59565 3.60449 3.60849 3.61018 3.61900 3.62444 3.63171 3.63621 3.63689 3.64587 3.64988 3.65827 3.66074 3.66895 3.67639 3.68714 3.69895 3.70752 3.71643 3.72103 3.73337 3.73814 3.74225 3.75429 3.75666 3.75905 3.76873 3.76946 3.78461 3.79468 3.79905 3.80772 3.81632 3.81885 3.82326 3.83409 3.84833 3.86093 3.86829 3.88339 3.88883 3.89291 3.89561 3.89885 3.90688 3.91814 3.91839 3.93509 3.93621 3.93933 3.94441 3.94465 3.95104 3.95364 3.95966 3.96818 3.97037 3.97634 3.98268 3.98532 3.99448 3.99912 4.00901 4.01275 4.01534 4.01852 4.02182 4.02492 4.02757 4.03139 4.05051 4.05748 4.06706 4.07085 4.08068 4.08129 4.08677 4.08933 4.09554 4.09844 4.11062 4.11314 4.11667 4.12004 4.12322 4.12919 4.13049 4.13635 4.14618 4.15155 4.15781 4.16254 4.16874 4.17427 4.17694 4.18305 4.19738 4.19970 4.20493 4.22097 4.22329 4.22710 4.22891 4.23778 4.24867 4.25570 4.26249 4.27658 4.28849 4.29102 4.29902 4.30468 4.30553 4.33135 4.33375 4.35799 4.36244 4.37595 4.38437 4.39080 4.41014 4.42329 4.43498 4.44580 4.44626 4.44838 4.45786 4.46765 4.47035 4.47490 4.48266 4.48892 4.48990 4.49684 4.49926 4.51192 4.52174 4.52749 4.53394 4.54983 4.56807 4.57142 4.58368 4.61173 4.62400 4.62623 4.63127 4.64878 4.66108 4.66502 4.69225 4.69447 4.71852 4.72224 4.74538 4.74981 4.76538 4.78437 4.78621 4.79075 4.79940 4.82666 4.84216 4.84632 4.85531 4.88618 4.88959 4.89155 4.89902 4.91128 4.93535 4.94872 4.95476 4.95882 4.96478 4.97886 4.99139 5.00037 5.02624 5.05417 5.06951 5.07499 5.08724 5.09624 5.11527 5.11834 5.12920 5.14915 5.15204 5.17035 5.17636 5.18229 5.18822 5.19126 5.19323 5.21820 5.22009 5.23190 5.23486 5.24848 5.25927 5.26888 5.27887 5.29147 5.30739 5.31221 5.31698 5.32461 5.34031 5.34159 5.34520 5.35655 5.37737 5.38841 5.38919 5.40077 5.40680 5.42221 5.42355 5.43002 5.45373 5.45987 5.46597 5.47015 5.48302 5.50825 5.51256 5.56176 5.57073 5.57780 5.59166 5.60888 5.60998 5.61770 5.62732 5.64450 5.67438 5.67915 5.69046 5.69820 5.71174 5.72185 5.72286 5.73047 5.74173 5.76808 5.78345 5.84817 5.86677 5.86867 5.90251 5.93172 5.93796 6.07161 6.07319 6.10481 6.12133 6.12681 6.13057 6.16218 6.26596 6.32824 6.41837 6.44746 6.52150 6.56239 6.62466 6.68596 6.77868 6.80584 6.86825 6.86855 6.90989 6.91008 6.91257 6.91297 6.91562 6.91968 6.92020 6.92374 6.92578 6.92600 6.92776 6.93105 6.93562 6.93934 6.94383 6.94720 6.94920 6.95217 6.97508 6.99564 7.04803 7.05263 7.05552 7.05631 7.08254 7.09177 7.13150 7.13209 7.16058 7.16654 7.21351 7.21532 7.28776 7.29955 7.38288 7.43708 7.43798 7.44136 7.45184 7.45551 7.51040 7.51843 7.59179 7.59298 7.67525 7.67592 7.70726 7.71020 8.35322 8.35590 8.38617 8.38671 8.39185 8.39429 8.53412 8.53539 8.55705 8.56520 8.64660 8.65586 8.76552 8.76617 8.84373 8.84595 8.86664 8.87025 8.96813 8.97180 9.02252 9.02503 9.06232 9.06343 9.07844 9.07940 9.17062 9.17610 9.23123 9.23552 10.06987 10.07121 10.08225 10.09713 10.13458 10.13612 10.14118 10.18795 10.24374 10.60703 10.69544 10.78327 10.79199 11.05902 11.07140 11.19165 22.84125 22.95980 23.00021 23.00578 23.12085 23.19060 23.20765 23.24482 23.30012 23.36107 23.42397 23.50457 23.58039 23.69809 23.71632 23.73385 23.81716 32.94850 33.06775 44.34304 44.37541 57.23357 57.24497 57.33559 57.35236 57.46860 57.50873 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.282965 0.156466 -0.120912 -0.017361 -0.079534 0.045750 -0.052608 0.148287 0.153940 0.176114 0.165164 -0.119191 -0.045587 -0.019565 0.148403 0.050871 -0.079618 0.174184 0.153846 0.562305 -0.180429 -0.177700 -0.178687 0.562613 -0.180392 -0.177700 -0.178843 -0.306969 0.129971 0.328865 0.330705 -0.432207 -0.233875 0.102914 0.107654 0.107974 -0.234193 0.107907 0.102961 0.107063 -0.437676 0.046123 1.00000 -6.6079 -0.0354 0.6302 6.6380 -122.6631 -131.8338 -164.3323 0.0111 -0.8068 1.0152 16.9467 7.7759 -24.7225 0.0111 -0.8068 1.0152 -201.6344 -0.1307 4.2810 -91.7676 -0.0476 -1.4488 12.4603 -0.2629 -0.5326 -2.3966 -7650.2522 -6808.2657 -317.7934 -0.1478 20.9649 -0.7676 6.0792 -16.4964 -4.1730 -2642.6223 -1592.9460 -1262.4565 16.8143 -2.7121 0.8921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-02-27T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2898.1891661 RMSD=1.763e-09 Dipole=1.9004199,-1.7764318,0.230276 Quadrupole=9.3833386,8.9925215,-18.3758601,-3.4125917,-0.348174,-0.9365305 PG=C01 [X(C17H14Co1F6N2O2)] 0 0.4579949364 -0.3670425344 0.4117403287 0 -0.9896412486 2.0126107521 0.3827824611 0 -1.277128597 3.3704463403 0.4005199444 0 -0.2131377779 4.2705656805 0.3754614946 0 1.0923358155 3.7994390476 0.3304189446 0 1.2978294328 2.4236292418 0.3195675948 0 0.2806779913 1.5638145412 0.34839975 0 -2.3089312893 3.7210642575 0.4382563426 0 1.9478622226 4.4738539258 0.3067701878 0 2.2965558904 1.9864062328 0.2901979439 0 -2.0013016882 0.9367987523 0.3997770658 0 -3.3727091777 1.1445850321 0.3728634576 0 -1.4782518797 -0.3053833433 0.4332010021 0 -4.2098105153 0.0302966576 0.3866196337 0 -3.7802365998 2.155057692 0.3363426896 0 -2.2777623482 -1.3708796276 0.4452622785 0 -3.6632675923 -1.2456215222 0.4254995899 0 -1.7839784504 -2.3430596812 0.4706029757 0 -4.2872175018 -2.1388704417 0.4355841356 0 -0.5118563958 5.7536057647 0.4203515697 0 -1.4157872798 6.0893846958 -0.5028167291 0 0.5754488572 6.4917127104 0.2097641078 0 -1.0116237428 6.0997732941 1.6098520032 0 -5.7083164357 0.2432901239 0.3756846236 0 -6.0690082859 1.0631928421 -0.614001824 0 -6.3768884018 -0.8970377603 0.2208065713 0 -6.1160644913 0.7997372208 1.5196796439 0 2.7770957845 -2.5646965928 0.2525674444 0 3.5602387376 -3.3136746999 0.140468566 0 1.460254901 -3.0005609247 0.4492242393 0 3.1429552411 -1.2115062831 0.2540037067 0 2.3202085931 -0.2455278372 0.3744709288 0 1.1433913854 -4.4636586587 0.5185343945 0 2.0400405546 -5.0893553868 0.437878696 0 0.6289319409 -4.6785268275 1.4674756172 0 0.4469182763 -4.7175255816 -0.295779413 0 4.5820883342 -0.8130731817 0.1271294848 0 4.8774917779 -0.24266515 1.0212863301 0 5.2457852103 -1.6783041504 0.0129578107 0 4.695962016 -0.1446129745 -0.7399446988 0 0.4606517503 -2.221707171 0.5902094899 0 0.3905855597 -0.4156502745 -0.9968835541 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C17H14CoF6N2O2)] 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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 chk=CoIII_acac_H.chk Mem=57428MB NProc=24 #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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_acac_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1262 A 1097 A 1097 1745 1262 113 113 3252.8494409719 42 42 42 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 2.785541 0.000000 4.120631 1.388049 0.000000 4.686059 2.387755 1.393886 0.000000 4.215278 2.744107 2.409006 1.388615 0.000000 2.915762 2.324963 2.744709 2.386906 1.391114 0.000000 1.940016 1.347706 2.386084 2.751561 2.378472 1.332182 0.000000 4.936517 2.159263 1.090401 2.167544 3.403879 3.834860 3.371628 0.000000 5.066064 3.833070 3.409819 2.171627 1.089642 2.150843 3.354037 4.324844 0.000000 2.988946 3.287606 3.833922 3.394586 2.176890 1.090633 2.060518 4.923563 2.511824 0.000000 2.783574 1.476861 2.539108 3.783137 4.215461 3.619581 2.367112 2.801473 5.302387 4.425524 0.000000 4.118352 2.536253 3.057234 4.444621 5.194870 4.842801 3.677443 2.788215 6.276693 5.732021 1.387320 0.000000 1.937347 2.369468 3.681473 4.747963 4.844384 3.894490 2.568059 4.111245 5.881781 4.418362 1.348226 2.386424 0.000000 4.684754 3.781412 4.444932 5.826955 6.505563 6.005550 4.745274 4.151840 7.593979 6.794738 2.387348 1.393760 2.752501 0.000000 4.932472 2.794614 2.783314 4.147421 5.142566 5.085191 4.103747 2.151163 6.179709 6.079307 2.157032 1.090169 3.370799 2.168334 0.000000 2.914306 3.620935 4.845972 6.007783 6.172758 5.215262 3.894538 5.092044 7.213598 5.676249 2.324624 2.744397 1.332158 2.387372 3.834257 0.000000 4.213893 4.214995 5.196380 6.506475 6.933790 6.171475 4.842890 5.148044 8.013194 6.781136 2.743310 2.408377 2.378739 1.388592 3.403858 1.391296 0.000000 2.989072 4.428380 5.736372 6.798282 6.784035 5.678175 4.420566 6.086889 7.773274 5.952107 3.287813 3.833704 2.060823 3.394781 4.923021 1.090687 2.176725 0.000000 5.065272 5.302037 6.278092 7.594907 8.013375 7.212670 5.880744 6.184857 9.089606 7.770786 3.832288 3.409009 3.354395 2.171100 4.324893 2.151235 1.089637 2.511797 0.000000 6.197017 3.771569 2.503095 1.513491 2.529879 3.791288 4.264697 2.713121 2.775046 4.700629 5.041875 5.424925 6.135588 6.814123 4.861987 7.340118 7.675976 8.196146 8.748986 0.000000 6.784757 4.193563 2.868426 2.350711 3.496972 4.634414 4.907479 2.700420 3.818312 5.589704 5.263710 5.389564 6.463210 6.731286 4.666234 7.569505 7.727565 8.496424 8.765266 1.334945 0.000000 6.862734 4.747820 3.634657 2.362799 2.744097 4.133182 4.938653 4.006039 2.442270 4.823532 6.126403 6.648784 7.104092 8.042380 6.147731 8.367594 8.824942 9.148122 9.908758 1.330933 2.152826 0.000000 6.739062 4.267444 2.997032 2.346764 3.369738 4.529066 4.882236 2.951932 3.619419 5.441078 5.394446 5.626611 6.529034 6.968733 4.984759 7.666161 7.898654 8.554288 8.943359 1.335856 2.151006 2.152362 0.000000 6.196548 5.039488 5.423573 6.812924 7.674446 7.337786 6.132910 4.863604 8.747542 8.192908 3.771405 2.503478 4.265888 1.513607 2.715492 3.791977 2.530131 4.700919 2.774491 7.574217 7.305778 8.863183 7.607923 0.000000 6.760140 5.262598 5.414313 6.749629 7.724236 7.549347 6.441689 4.723315 8.760744 8.464784 4.194039 2.872378 4.903537 2.350475 2.708099 4.628206 3.492675 5.580359 3.811774 7.345189 6.850360 8.619526 7.475949 1.334848 0.000000 6.858060 6.124926 6.652163 8.044866 8.823730 8.362887 7.098962 6.158119 9.907338 9.140443 4.747710 3.635442 4.938806 2.362979 4.008895 4.132522 2.743565 4.821639 2.440287 8.869582 8.599201 10.145381 8.925854 1.330911 2.152719 0.000000 6.768099 5.389231 5.592528 6.942653 7.897695 7.683952 6.547826 4.919135 8.944115 8.584404 4.266643 2.993344 4.889891 2.347268 2.948435 4.538559 3.375935 5.453871 3.627032 7.560191 7.359583 8.882050 7.358929 1.335895 2.150400 2.152707 0.000000 3.198945 5.929334 7.189197 7.461730 6.583821 5.203471 4.825546 8.087827 7.087437 4.576557 5.925810 7.182851 4.821318 7.454450 8.079710 5.197492 6.576332 4.571658 7.079502 8.946480 9.645932 9.320281 9.553515 8.938801 9.600317 9.304704 9.592356 0.000000 4.287207 7.009240 8.255012 8.474331 7.531468 6.169865 5.881212 9.166427 7.954434 5.450704 7.004605 8.245960 5.875534 8.462647 9.155762 6.160325 7.519118 5.441667 7.940392 9.943635 10.657963 10.249849 10.567593 9.930430 10.604178 10.227076 10.604396 1.089425 0.000000 2.818040 5.580170 6.934362 7.461566 6.810982 5.428170 4.715410 7.706305 7.491657 5.059104 5.242864 6.367543 3.987363 6.429592 7.352272 4.077824 5.415797 3.310259 5.811724 8.973600 9.581498 9.536429 9.501227 7.868697 8.621737 8.117746 8.543346 1.400972 2.145531 0.000000 2.819044 5.243078 6.368116 6.428937 5.414836 4.077131 3.987975 7.354405 5.809850 3.308224 5.576723 6.929587 4.712613 7.458071 7.698774 5.426432 6.808469 5.059842 7.490023 7.867535 8.640481 8.119953 8.517844 8.970856 9.528272 9.525094 9.559105 1.401777 2.146189 2.463800 0.000000 1.866546 4.006790 5.100665 5.178122 4.227454 2.858789 2.726552 6.096463 4.734532 2.233650 4.480400 5.860182 3.799386 6.535853 6.555890 4.734212 6.066694 4.610123 6.873613 6.634177 7.406647 6.961446 7.272559 8.043392 8.548028 8.722819 8.577575 2.366886 3.317523 2.887095 1.274574 0.000000 4.154929 6.819848 8.200369 8.840097 8.265396 6.891892 6.091277 8.883393 8.976143 6.556315 6.250451 7.201998 4.916457 6.990694 8.251225 4.612477 5.785187 3.615070 5.907879 10.350941 10.906845 10.974428 10.836104 8.313944 9.156824 8.328507 9.022490 2.519084 2.703063 1.498620 3.826843 4.381584 0.000000 4.980340 7.721394 9.086983 9.627504 8.939819 7.550484 6.882444 9.825327 9.564552 7.081950 7.255924 8.256155 5.938417 8.079239 9.293409 5.698293 6.877657 4.708113 6.981372 11.139223 11.738479 11.675539 11.656877 9.406275 10.233131 9.405708 10.117992 2.636568 2.356374 2.167797 4.035833 4.852338 1.096349 0.000000 4.442150 6.969050 8.340110 9.054713 8.566420 7.225354 6.351412 8.957872 9.319490 6.970530 6.292058 7.149821 4.963298 6.837741 8.210853 4.520434 5.594062 3.502899 5.628781 10.546433 11.136016 11.240950 10.903369 8.097963 9.064342 8.058248 8.689596 3.249444 3.495186 2.131550 4.451186 4.868938 1.100603 1.794457 0.000000 4.407654 6.915120 8.298943 9.037257 8.564308 7.217949 6.316473 8.907486 9.332596 6.979057 6.200723 7.028583 4.868746 6.685253 8.093258 4.378706 5.428443 3.346988 5.440257 10.539292 10.968220 11.221369 11.080286 7.933944 8.716379 7.837559 8.764064 3.219485 3.442946 2.128344 4.456798 4.894611 1.101195 1.792917 1.773053 0.000000 4.157895 6.252521 7.204651 6.992800 5.787484 4.615152 4.919419 8.254778 5.909570 3.617642 6.817434 8.195829 6.089265 8.836068 8.875925 6.889841 8.262083 6.556343 8.973153 8.315980 9.165984 8.331860 9.015294 10.347469 10.840457 10.959699 10.908292 2.518316 2.701363 3.825532 1.498649 2.345077 5.030369 4.984492 5.689086 5.702914 0.000000 4.463067 6.318007 7.163747 6.833802 5.580619 4.518353 4.984661 8.227743 5.598108 3.487761 7.006797 8.391110 6.383201 9.113527 9.009688 7.266521 8.620061 7.006432 9.377128 8.084644 9.056661 8.032309 8.674942 10.616604 11.144743 11.301772 11.054107 3.224038 3.455734 4.428403 2.129787 2.637816 5.658008 5.646406 6.158426 6.433430 1.100975 0.000000 4.980097 7.255354 8.257632 8.082098 6.881685 5.701423 5.939372 9.295580 6.986535 4.712209 7.714186 9.076160 6.875623 9.615988 9.811642 7.542225 8.929089 7.075939 9.553475 9.410085 10.245953 9.412755 10.109586 11.127284 11.659050 11.650756 11.726147 2.633919 2.351970 4.033476 2.167463 3.277581 4.984320 4.700279 5.694936 5.688700 1.096428 1.792603 0.000000 4.397297 6.183867 7.023825 6.696058 5.448610 4.389276 4.857772 8.087036 5.475208 3.370399 6.879081 8.246443 6.286735 8.978448 8.848323 7.179225 8.511592 6.948973 9.276661 7.953405 8.733409 7.869015 8.780116 10.471108 10.833247 11.139892 11.085920 3.244061 3.479648 4.476646 2.130264 2.626083 5.732249 5.735125 6.478411 6.258050 1.100738 1.773274 1.794819 0.000000 1.863234 4.480605 5.859014 6.530675 6.059762 4.727924 3.797504 6.558217 6.864595 4.600953 4.009194 5.106253 2.730622 5.189045 6.099644 2.871207 4.241059 2.251088 4.751109 8.036183 8.590109 8.722477 8.512009 6.646683 7.407912 6.974465 7.297002 2.365916 3.316941 1.275028 2.885878 2.722091 2.344700 3.277359 2.614168 2.648448 4.380061 4.859106 4.850362 4.901172 0.000000 1.411073 3.115278 4.366753 4.920207 4.474501 3.258473 2.395861 5.143873 5.294514 3.325534 3.082354 4.298014 2.355813 4.824582 5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 C17H14CoF6N2O2(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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/rC:-1.8154,-.0027,.0406;.8713,-.7367,-.0015;2.0134,-1.5254,.0139;1.8589,-2.9107,-.0007;.5866,-3.4659,-.0333;-.5083,-2.6077,-.0426;-.3601,-1.2839,-.0238;3.0041,-1.0708,.0419;.4284,-4.5438,-.0486;-1.5344,-2.9766,-.0626;.867,.7401,.0054;2.0058,1.5314,-.0345;-.3664,1.2833,.0435;1.8482,2.9162,-.0292;2.996,1.0772,-.0747;-.5178,2.6068,.0475;.5746,3.4678,.0145;-1.5445,2.9738,.0773;.414,4.5455,.0184;3.0954,-3.7824,.0418;3.9766,-3.4115,-.8898;2.8114,-5.0672,-.1581;3.7044,-3.6823,1.2266;3.083,3.7912,-.0544;3.9018,3.4367,-1.0473;2.7839,5.0779,-.2161;3.7693,3.675,1.0858;-5.0114,-.001,-.097;-6.0958,.0041,-.2019;-4.3531,1.2219,.0868;-4.3472,-1.2354,-.0917;-3.0849,-1.3709,.0212;-5.1279,2.503,.1526;-6.2098,2.3408,.0804;-4.8955,3.0191,1.0965;-4.802,3.1604,-.6684;-5.1197,-2.5147,-.2046;-4.9362,-3.126,.6925;-6.1972,-2.343,-.3127;-4.7488,-3.0845,-1.0703;-3.0908,1.344,.2185;-1.8094,.0693,-1.3686;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 0.1441617 0.1240450 0.0684015 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= 1204 1204 1204 1204 1204 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2898.34456502455 -2898.36581398320 -0.021248958652 -2898.37358016758 -0.007766184378 -2898.11787982951 0.255700338071 -2898.35512701567 -0.237247186155 -2898.38644214205 -0.031315126379 -2898.38752892689 -0.001086784850 -2898.38754128161 -0.000012354710 -2898.38754223916 -0.000000957552 -2898.38754273259 -0.000000493435 -2898.38754276929 -0.000000036698 -2898.38754277694 -0.000000007646 -2898.38754277742 -0.000000000483 -2898.38754277757 -0.000000000155 -2898.38754278 14 2.890936310163e+03 -1.333708042324e+04 4.294908396678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7523975654 LenY= 7522381748 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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2.97612 2.97853 2.98361 2.99165 2.99621 2.99877 3.00369 3.00957 3.00987 3.01384 3.01806 3.02137 3.02540 3.02563 3.03021 3.03728 3.04286 3.04944 3.05836 3.06607 3.07338 3.08593 3.09156 3.09453 3.10741 3.11106 3.11357 3.12350 3.12887 3.13708 3.13931 3.14624 3.15207 3.16300 3.16657 3.16931 3.17217 3.18448 3.18567 3.18630 3.18947 3.19470 3.19818 3.20538 3.20752 3.20971 3.21507 3.22007 3.22451 3.23653 3.23998 3.24219 3.25326 3.26038 3.26572 3.27555 3.27760 3.28252 3.28323 3.28626 3.28877 3.29200 3.29879 3.30288 3.31045 3.32267 3.32936 3.34345 3.34647 3.36167 3.36256 3.36975 3.37272 3.38907 3.40096 3.40453 3.40764 3.41353 3.41862 3.42243 3.43660 3.44384 3.45712 3.45955 3.46181 3.46549 3.47375 3.47565 3.47914 3.48035 3.48389 3.51672 3.52095 3.54120 3.54279 3.54491 3.54837 3.55364 3.56002 3.56356 3.56904 3.57225 3.57767 3.58135 3.58707 3.60151 3.60368 3.60617 3.61075 3.61709 3.61779 3.61934 3.62926 3.62973 3.63409 3.64407 3.65335 3.66276 3.66891 3.67283 3.68328 3.68965 3.69882 3.71592 3.72116 3.73071 3.73517 3.74086 3.75659 3.75799 3.76679 3.77788 3.78463 3.78650 3.79963 3.80178 3.80443 3.81242 3.81623 3.83368 3.84584 3.85687 3.87346 3.87883 3.88508 3.90074 3.90198 3.90790 3.91221 3.92453 3.92590 3.92715 3.93271 3.94153 3.94337 3.94703 3.94782 3.94899 3.95821 3.96153 3.97449 3.97915 3.98234 3.98561 3.98955 3.99255 4.00278 4.00514 4.00983 4.01295 4.01930 4.03029 4.03259 4.04490 4.05149 4.06442 4.06592 4.07103 4.07368 4.08117 4.08841 4.08929 4.09343 4.09634 4.10711 4.11400 4.11595 4.12305 4.12916 4.13452 4.13752 4.14063 4.15211 4.15548 4.16362 4.16566 4.18522 4.20006 4.21723 4.22732 4.23075 4.23337 4.24126 4.24259 4.24749 4.25679 4.26492 4.27357 4.27592 4.28223 4.29376 4.29685 4.29995 4.30349 4.32749 4.33897 4.35450 4.37011 4.37224 4.38296 4.41690 4.42047 4.42911 4.44106 4.44717 4.46711 4.47330 4.47482 4.48168 4.48868 4.49189 4.49236 4.49580 4.50766 4.51213 4.52329 4.52790 4.52966 4.53875 4.55202 4.55338 4.56162 4.57460 4.58548 4.59784 4.60187 4.63724 4.65195 4.65979 4.66358 4.67028 4.67710 4.68664 4.69180 4.73119 4.73570 4.75195 4.76485 4.77493 4.78562 4.78751 4.79865 4.80956 4.81982 4.82468 4.84518 4.84922 4.88532 4.89244 4.89838 4.90857 4.91884 4.92905 4.94744 4.95951 4.96265 4.96344 4.96960 4.98583 5.00216 5.02200 5.05750 5.05893 5.07642 5.09263 5.10099 5.10286 5.10839 5.12528 5.13006 5.14445 5.16940 5.17281 5.17956 5.20036 5.20440 5.20754 5.21196 5.23233 5.24687 5.25331 5.25492 5.25791 5.26818 5.27810 5.29401 5.31098 5.31603 5.32076 5.32562 5.33992 5.35411 5.35781 5.36194 5.36528 5.37270 5.38376 5.39374 5.40663 5.41296 5.41653 5.42350 5.44246 5.44580 5.47017 5.47317 5.48222 5.52060 5.53242 5.53857 5.57649 5.58673 5.61122 5.62220 5.62466 5.63212 5.65258 5.65525 5.67673 5.70174 5.72181 5.73268 5.75178 5.75631 5.78027 5.78752 5.78921 5.80418 5.82894 5.83204 5.88877 5.90718 5.92429 5.93508 5.94407 5.99935 6.11815 6.12852 6.15096 6.16351 6.17094 6.17413 6.20257 6.30600 6.36821 6.45162 6.48538 6.56032 6.62596 6.68582 6.73523 6.83409 6.87911 6.93304 6.93338 6.97410 6.97428 6.97655 6.97698 6.98372 6.98412 6.98466 6.99209 6.99246 6.99251 6.99575 6.99606 7.00065 7.00429 7.01156 7.01252 7.01480 7.02060 7.04789 7.06039 7.11678 7.12155 7.12538 7.12618 7.15288 7.16248 7.20079 7.20139 7.23043 7.23671 7.28689 7.28880 7.34701 7.35795 7.46691 7.51572 7.51669 7.53053 7.53085 7.53472 7.59145 7.59992 7.67222 7.67347 7.75525 7.75593 7.78797 7.79105 8.40514 8.40799 8.44011 8.44066 8.44628 8.44888 8.59608 8.59742 8.62008 8.62867 8.71562 8.72536 8.84511 8.84578 8.92523 8.92755 8.94933 8.95315 9.05413 9.05798 9.11127 9.11396 9.15481 9.15595 9.17141 9.17240 9.26889 9.27464 9.33260 9.33709 10.07730 10.07863 10.08877 10.10181 10.14448 10.14643 10.15353 10.20612 10.27216 10.57049 10.60566 10.70481 10.71266 11.01844 11.03149 11.15736 22.83696 22.95362 22.99797 23.00404 23.12039 23.19136 23.20735 23.24499 23.29944 23.36184 23.42465 23.50413 23.58157 23.69536 23.71576 23.73810 23.82394 32.99298 33.11345 44.43008 44.46266 57.38099 57.39247 57.48377 57.50063 57.61772 57.65817 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.469264 0.274354 -0.132474 -0.130980 -0.141381 0.151214 -0.490850 0.235529 0.235333 0.283678 0.278705 -0.128016 -0.473648 -0.133648 0.235148 0.155761 -0.142565 0.281664 0.235207 0.858152 -0.265535 -0.265319 -0.263960 0.858488 -0.265532 -0.265395 -0.264125 -0.511786 0.207776 0.612662 0.618210 -0.651717 -0.360857 0.150521 0.139696 0.136072 -0.361650 0.138407 0.150769 0.136941 -0.655771 0.061657 1.00000 -6.9394 -0.0508 0.8368 6.9898 -121.6603 -133.0422 -162.2915 0.0381 -1.2290 0.9492 17.3377 5.9558 -23.2935 0.0381 -1.2290 0.9492 -200.2136 -0.1784 4.6951 -86.3060 -0.1139 -0.0858 12.2087 -0.2784 -0.2807 -2.1470 -7619.1383 -6800.7717 -308.8332 -0.0107 16.0413 -0.7033 5.0487 -16.9408 -4.2471 -2625.9879 -1570.3785 -1246.6803 15.5402 -2.4506 0.8738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-02-27T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2898.3875428 RMSD=5.485e-09 Dipole=2.0001028,-1.8616295,0.3106431 Quadrupole=8.922872,8.3955759,-17.3184479,-4.2337532,-0.071564,-1.1082595 PG=C01 [X(C17H14Co1F6N2O2)] 0 0.4579949364 -0.3670425344 0.4117403287 0 -0.9896412486 2.0126107521 0.3827824611 0 -1.277128597 3.3704463403 0.4005199444 0 -0.2131377779 4.2705656805 0.3754614946 0 1.0923358155 3.7994390476 0.3304189446 0 1.2978294328 2.4236292418 0.3195675948 0 0.2806779913 1.5638145412 0.34839975 0 -2.3089312893 3.7210642575 0.4382563426 0 1.9478622226 4.4738539258 0.3067701878 0 2.2965558904 1.9864062328 0.2901979439 0 -2.0013016882 0.9367987523 0.3997770658 0 -3.3727091777 1.1445850321 0.3728634576 0 -1.4782518797 -0.3053833433 0.4332010021 0 -4.2098105153 0.0302966576 0.3866196337 0 -3.7802365998 2.155057692 0.3363426896 0 -2.2777623482 -1.3708796276 0.4452622785 0 -3.6632675923 -1.2456215222 0.4254995899 0 -1.7839784504 -2.3430596812 0.4706029757 0 -4.2872175018 -2.1388704417 0.4355841356 0 -0.5118563958 5.7536057647 0.4203515697 0 -1.4157872798 6.0893846958 -0.5028167291 0 0.5754488572 6.4917127104 0.2097641078 0 -1.0116237428 6.0997732941 1.6098520032 0 -5.7083164357 0.2432901239 0.3756846236 0 -6.0690082859 1.0631928421 -0.614001824 0 -6.3768884018 -0.8970377603 0.2208065713 0 -6.1160644913 0.7997372208 1.5196796439 0 2.7770957845 -2.5646965928 0.2525674444 0 3.5602387376 -3.3136746999 0.140468566 0 1.460254901 -3.0005609247 0.4492242393 0 3.1429552411 -1.2115062831 0.2540037067 0 2.3202085931 -0.2455278372 0.3744709288 0 1.1433913854 -4.4636586587 0.5185343945 0 2.0400405546 -5.0893553868 0.437878696 0 0.6289319409 -4.6785268275 1.4674756172 0 0.4469182763 -4.7175255816 -0.295779413 0 4.5820883342 -0.8130731817 0.1271294848 0 4.8774917779 -0.24266515 1.0212863301 0 5.2457852103 -1.6783041504 0.0129578107 0 4.695962016 -0.1446129745 -0.7399446988 0 0.4606517503 -2.221707171 0.5902094899 0 0.3905855597 -0.4156502745 -0.9968835541 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C17H14CoF6N2O2)] 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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 chk=CoIII_acac_H.chk Mem=57428MB NProc=24 #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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_acac_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1262 A 1097 A 1097 1745 1262 113 113 3252.8494409719 42 42 42 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 2.785541 0.000000 4.120631 1.388049 0.000000 4.686059 2.387755 1.393886 0.000000 4.215278 2.744107 2.409006 1.388615 0.000000 2.915762 2.324963 2.744709 2.386906 1.391114 0.000000 1.940016 1.347706 2.386084 2.751561 2.378472 1.332182 0.000000 4.936517 2.159263 1.090401 2.167544 3.403879 3.834860 3.371628 0.000000 5.066064 3.833070 3.409819 2.171627 1.089642 2.150843 3.354037 4.324844 0.000000 2.988946 3.287606 3.833922 3.394586 2.176890 1.090633 2.060518 4.923563 2.511824 0.000000 2.783574 1.476861 2.539108 3.783137 4.215461 3.619581 2.367112 2.801473 5.302387 4.425524 0.000000 4.118352 2.536253 3.057234 4.444621 5.194870 4.842801 3.677443 2.788215 6.276693 5.732021 1.387320 0.000000 1.937347 2.369468 3.681473 4.747963 4.844384 3.894490 2.568059 4.111245 5.881781 4.418362 1.348226 2.386424 0.000000 4.684754 3.781412 4.444932 5.826955 6.505563 6.005550 4.745274 4.151840 7.593979 6.794738 2.387348 1.393760 2.752501 0.000000 4.932472 2.794614 2.783314 4.147421 5.142566 5.085191 4.103747 2.151163 6.179709 6.079307 2.157032 1.090169 3.370799 2.168334 0.000000 2.914306 3.620935 4.845972 6.007783 6.172758 5.215262 3.894538 5.092044 7.213598 5.676249 2.324624 2.744397 1.332158 2.387372 3.834257 0.000000 4.213893 4.214995 5.196380 6.506475 6.933790 6.171475 4.842890 5.148044 8.013194 6.781136 2.743310 2.408377 2.378739 1.388592 3.403858 1.391296 0.000000 2.989072 4.428380 5.736372 6.798282 6.784035 5.678175 4.420566 6.086889 7.773274 5.952107 3.287813 3.833704 2.060823 3.394781 4.923021 1.090687 2.176725 0.000000 5.065272 5.302037 6.278092 7.594907 8.013375 7.212670 5.880744 6.184857 9.089606 7.770786 3.832288 3.409009 3.354395 2.171100 4.324893 2.151235 1.089637 2.511797 0.000000 6.197017 3.771569 2.503095 1.513491 2.529879 3.791288 4.264697 2.713121 2.775046 4.700629 5.041875 5.424925 6.135588 6.814123 4.861987 7.340118 7.675976 8.196146 8.748986 0.000000 6.784757 4.193563 2.868426 2.350711 3.496972 4.634414 4.907479 2.700420 3.818312 5.589704 5.263710 5.389564 6.463210 6.731286 4.666234 7.569505 7.727565 8.496424 8.765266 1.334945 0.000000 6.862734 4.747820 3.634657 2.362799 2.744097 4.133182 4.938653 4.006039 2.442270 4.823532 6.126403 6.648784 7.104092 8.042380 6.147731 8.367594 8.824942 9.148122 9.908758 1.330933 2.152826 0.000000 6.739062 4.267444 2.997032 2.346764 3.369738 4.529066 4.882236 2.951932 3.619419 5.441078 5.394446 5.626611 6.529034 6.968733 4.984759 7.666161 7.898654 8.554288 8.943359 1.335856 2.151006 2.152362 0.000000 6.196548 5.039488 5.423573 6.812924 7.674446 7.337786 6.132910 4.863604 8.747542 8.192908 3.771405 2.503478 4.265888 1.513607 2.715492 3.791977 2.530131 4.700919 2.774491 7.574217 7.305778 8.863183 7.607923 0.000000 6.760140 5.262598 5.414313 6.749629 7.724236 7.549347 6.441689 4.723315 8.760744 8.464784 4.194039 2.872378 4.903537 2.350475 2.708099 4.628206 3.492675 5.580359 3.811774 7.345189 6.850360 8.619526 7.475949 1.334848 0.000000 6.858060 6.124926 6.652163 8.044866 8.823730 8.362887 7.098962 6.158119 9.907338 9.140443 4.747710 3.635442 4.938806 2.362979 4.008895 4.132522 2.743565 4.821639 2.440287 8.869582 8.599201 10.145381 8.925854 1.330911 2.152719 0.000000 6.768099 5.389231 5.592528 6.942653 7.897695 7.683952 6.547826 4.919135 8.944115 8.584404 4.266643 2.993344 4.889891 2.347268 2.948435 4.538559 3.375935 5.453871 3.627032 7.560191 7.359583 8.882050 7.358929 1.335895 2.150400 2.152707 0.000000 3.198945 5.929334 7.189197 7.461730 6.583821 5.203471 4.825546 8.087827 7.087437 4.576557 5.925810 7.182851 4.821318 7.454450 8.079710 5.197492 6.576332 4.571658 7.079502 8.946480 9.645932 9.320281 9.553515 8.938801 9.600317 9.304704 9.592356 0.000000 4.287207 7.009240 8.255012 8.474331 7.531468 6.169865 5.881212 9.166427 7.954434 5.450704 7.004605 8.245960 5.875534 8.462647 9.155762 6.160325 7.519118 5.441667 7.940392 9.943635 10.657963 10.249849 10.567593 9.930430 10.604178 10.227076 10.604396 1.089425 0.000000 2.818040 5.580170 6.934362 7.461566 6.810982 5.428170 4.715410 7.706305 7.491657 5.059104 5.242864 6.367543 3.987363 6.429592 7.352272 4.077824 5.415797 3.310259 5.811724 8.973600 9.581498 9.536429 9.501227 7.868697 8.621737 8.117746 8.543346 1.400972 2.145531 0.000000 2.819044 5.243078 6.368116 6.428937 5.414836 4.077131 3.987975 7.354405 5.809850 3.308224 5.576723 6.929587 4.712613 7.458071 7.698774 5.426432 6.808469 5.059842 7.490023 7.867535 8.640481 8.119953 8.517844 8.970856 9.528272 9.525094 9.559105 1.401777 2.146189 2.463800 0.000000 1.866546 4.006790 5.100665 5.178122 4.227454 2.858789 2.726552 6.096463 4.734532 2.233650 4.480400 5.860182 3.799386 6.535853 6.555890 4.734212 6.066694 4.610123 6.873613 6.634177 7.406647 6.961446 7.272559 8.043392 8.548028 8.722819 8.577575 2.366886 3.317523 2.887095 1.274574 0.000000 4.154929 6.819848 8.200369 8.840097 8.265396 6.891892 6.091277 8.883393 8.976143 6.556315 6.250451 7.201998 4.916457 6.990694 8.251225 4.612477 5.785187 3.615070 5.907879 10.350941 10.906845 10.974428 10.836104 8.313944 9.156824 8.328507 9.022490 2.519084 2.703063 1.498620 3.826843 4.381584 0.000000 4.980340 7.721394 9.086983 9.627504 8.939819 7.550484 6.882444 9.825327 9.564552 7.081950 7.255924 8.256155 5.938417 8.079239 9.293409 5.698293 6.877657 4.708113 6.981372 11.139223 11.738479 11.675539 11.656877 9.406275 10.233131 9.405708 10.117992 2.636568 2.356374 2.167797 4.035833 4.852338 1.096349 0.000000 4.442150 6.969050 8.340110 9.054713 8.566420 7.225354 6.351412 8.957872 9.319490 6.970530 6.292058 7.149821 4.963298 6.837741 8.210853 4.520434 5.594062 3.502899 5.628781 10.546433 11.136016 11.240950 10.903369 8.097963 9.064342 8.058248 8.689596 3.249444 3.495186 2.131550 4.451186 4.868938 1.100603 1.794457 0.000000 4.407654 6.915120 8.298943 9.037257 8.564308 7.217949 6.316473 8.907486 9.332596 6.979057 6.200723 7.028583 4.868746 6.685253 8.093258 4.378706 5.428443 3.346988 5.440257 10.539292 10.968220 11.221369 11.080286 7.933944 8.716379 7.837559 8.764064 3.219485 3.442946 2.128344 4.456798 4.894611 1.101195 1.792917 1.773053 0.000000 4.157895 6.252521 7.204651 6.992800 5.787484 4.615152 4.919419 8.254778 5.909570 3.617642 6.817434 8.195829 6.089265 8.836068 8.875925 6.889841 8.262083 6.556343 8.973153 8.315980 9.165984 8.331860 9.015294 10.347469 10.840457 10.959699 10.908292 2.518316 2.701363 3.825532 1.498649 2.345077 5.030369 4.984492 5.689086 5.702914 0.000000 4.463067 6.318007 7.163747 6.833802 5.580619 4.518353 4.984661 8.227743 5.598108 3.487761 7.006797 8.391110 6.383201 9.113527 9.009688 7.266521 8.620061 7.006432 9.377128 8.084644 9.056661 8.032309 8.674942 10.616604 11.144743 11.301772 11.054107 3.224038 3.455734 4.428403 2.129787 2.637816 5.658008 5.646406 6.158426 6.433430 1.100975 0.000000 4.980097 7.255354 8.257632 8.082098 6.881685 5.701423 5.939372 9.295580 6.986535 4.712209 7.714186 9.076160 6.875623 9.615988 9.811642 7.542225 8.929089 7.075939 9.553475 9.410085 10.245953 9.412755 10.109586 11.127284 11.659050 11.650756 11.726147 2.633919 2.351970 4.033476 2.167463 3.277581 4.984320 4.700279 5.694936 5.688700 1.096428 1.792603 0.000000 4.397297 6.183867 7.023825 6.696058 5.448610 4.389276 4.857772 8.087036 5.475208 3.370399 6.879081 8.246443 6.286735 8.978448 8.848323 7.179225 8.511592 6.948973 9.276661 7.953405 8.733409 7.869015 8.780116 10.471108 10.833247 11.139892 11.085920 3.244061 3.479648 4.476646 2.130264 2.626083 5.732249 5.735125 6.478411 6.258050 1.100738 1.773274 1.794819 0.000000 1.863234 4.480605 5.859014 6.530675 6.059762 4.727924 3.797504 6.558217 6.864595 4.600953 4.009194 5.106253 2.730622 5.189045 6.099644 2.871207 4.241059 2.251088 4.751109 8.036183 8.590109 8.722477 8.512009 6.646683 7.407912 6.974465 7.297002 2.365916 3.316941 1.275028 2.885878 2.722091 2.344700 3.277359 2.614168 2.648448 4.380061 4.859106 4.850362 4.901172 0.000000 1.411073 3.115278 4.366753 4.920207 4.474501 3.258473 2.395861 5.143873 5.294514 3.325534 3.082354 4.298014 2.355813 4.824582 5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 C17H14CoF6N2O2(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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/rC:-1.8154,-.0027,.0406;.8713,-.7367,-.0015;2.0134,-1.5254,.0139;1.8589,-2.9107,-.0007;.5866,-3.4659,-.0333;-.5083,-2.6077,-.0426;-.3601,-1.2839,-.0238;3.0041,-1.0708,.0419;.4284,-4.5438,-.0486;-1.5344,-2.9766,-.0626;.867,.7401,.0054;2.0058,1.5314,-.0345;-.3664,1.2833,.0435;1.8482,2.9162,-.0292;2.996,1.0772,-.0747;-.5178,2.6068,.0475;.5746,3.4678,.0145;-1.5445,2.9738,.0773;.414,4.5455,.0184;3.0954,-3.7824,.0418;3.9766,-3.4115,-.8898;2.8114,-5.0672,-.1581;3.7044,-3.6823,1.2266;3.083,3.7912,-.0544;3.9018,3.4367,-1.0473;2.7839,5.0779,-.2161;3.7693,3.675,1.0858;-5.0114,-.001,-.097;-6.0958,.0041,-.2019;-4.3531,1.2219,.0868;-4.3472,-1.2354,-.0917;-3.0849,-1.3709,.0212;-5.1279,2.503,.1526;-6.2098,2.3408,.0804;-4.8955,3.0191,1.0965;-4.802,3.1604,-.6684;-5.1197,-2.5147,-.2046;-4.9362,-3.126,.6925;-6.1972,-2.343,-.3127;-4.7488,-3.0845,-1.0703;-3.0908,1.344,.2185;-1.8094,.0693,-1.3686;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 0.1441617 0.1240450 0.0684015 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= 1204 1204 1204 1204 1204 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2897.69996007837 -2897.73942725547 -0.039467177099 -2897.73666628413 0.002760971347 -2897.74120930951 -0.004543025385 -2897.74185317453 -0.000643865018 -2897.74193064830 -0.000077473775 -2897.74194203436 -0.000011386053 -2897.74194622399 -0.000004189631 -2897.74194633283 -0.000000108837 -2897.74194640024 -0.000000067418 -2897.74194641386 -0.000000013618 -2897.74194641898 -0.000000005115 -2897.74194642033 -0.000000001355 -2897.74194642069 -0.000000000360 -2897.74194642063 0.000000000063 -2897.74194642 15 2.889293645127e+03 -1.333536062225e+04 4.295476857078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7523975654 LenY= 7522381748 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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0.48793 0.49003 0.50651 0.50745 0.51159 0.51661 0.52062 0.52761 0.52901 0.53464 0.53586 0.54795 0.55183 0.56540 0.57279 0.57823 0.57919 0.58225 0.58681 0.58778 0.59433 0.59629 0.59795 0.60249 0.60851 0.61374 0.62027 0.62615 0.62790 0.63097 0.63417 0.63786 0.64490 0.64722 0.64861 0.65382 0.65983 0.66068 0.66342 0.66862 0.67242 0.67558 0.68380 0.68568 0.69547 0.70007 0.70625 0.71145 0.71507 0.71663 0.71936 0.73245 0.73468 0.73976 0.74229 0.74380 0.75548 0.76057 0.76166 0.76520 0.77061 0.77419 0.77801 0.77866 0.78574 0.79283 0.79832 0.80384 0.80424 0.80747 0.82142 0.82536 0.82617 0.83276 0.83520 0.84569 0.85289 0.85614 0.85693 0.86244 0.86546 0.87012 0.87729 0.88071 0.89025 0.89262 0.89524 0.90043 0.90252 0.90745 0.90812 0.91617 0.92146 0.92566 0.93307 0.93571 0.94365 0.94720 0.94814 0.95356 0.95496 0.96007 0.96225 0.97259 0.97369 0.98667 0.99046 0.99127 0.99580 0.99905 1.01142 1.01660 1.02397 1.02865 1.03407 1.03943 1.04663 1.06873 1.07771 1.08231 1.08774 1.09521 1.09804 1.10140 1.10250 1.10785 1.11287 1.11995 1.12392 1.12760 1.13505 1.13832 1.13998 1.14934 1.15606 1.16129 1.16513 1.17366 1.18518 1.19752 1.20206 1.20464 1.21169 1.22095 1.22356 1.22466 1.24244 1.24359 1.25831 1.26304 1.26792 1.26931 1.27665 1.28137 1.28407 1.29550 1.30015 1.30493 1.31594 1.31982 1.32164 1.32312 1.32659 1.33331 1.33680 1.35050 1.35351 1.35465 1.35688 1.36948 1.37270 1.37345 1.37627 1.38400 1.39038 1.39572 1.39699 1.40397 1.41116 1.41276 1.42242 1.42967 1.43278 1.43966 1.44920 1.45198 1.46400 1.46531 1.47507 1.47911 1.48317 1.49534 1.50274 1.50359 1.51269 1.52992 1.53382 1.55654 1.56047 1.56316 1.56643 1.57498 1.57907 1.58629 1.59306 1.60412 1.60958 1.61300 1.61890 1.63180 1.64321 1.65809 1.66355 1.66834 1.69192 1.69321 1.69639 1.70219 1.71366 1.72257 1.73945 1.74170 1.74917 1.75462 1.76575 1.76658 1.77417 1.78832 1.81014 1.81225 1.83149 1.83338 1.84335 1.85302 1.87392 1.87834 1.88725 1.89009 1.89702 1.90575 1.90924 1.91166 1.92812 1.93168 1.93679 1.94417 1.95093 1.95227 1.96251 1.97813 1.97976 1.98361 2.00000 2.00166 2.00820 2.01623 2.02369 2.04217 2.05340 2.05838 2.06803 2.08140 2.08535 2.09446 2.10525 2.11119 2.12282 2.12907 2.12960 2.13200 2.14163 2.15600 2.16327 2.17707 2.20230 2.21074 2.21328 2.22282 2.24065 2.25479 2.26462 2.27487 2.28553 2.28870 2.29353 2.30210 2.30809 2.31663 2.32504 2.32672 2.32928 2.34089 2.34246 2.35149 2.35973 2.36300 2.37155 2.37949 2.38432 2.39267 2.39366 2.39644 2.40800 2.40904 2.42130 2.43096 2.45176 2.45761 2.46978 2.48601 2.48725 2.48918 2.50581 2.51310 2.52119 2.52378 2.54424 2.55493 2.56467 2.57423 2.58686 2.59349 2.60622 2.61406 2.61482 2.61754 2.62479 2.62966 2.63142 2.64502 2.65587 2.66758 2.67022 2.67598 2.68042 2.68157 2.69133 2.69564 2.70417 2.70666 2.70913 2.71182 2.72338 2.72811 2.73679 2.74761 2.74989 2.75576 2.75605 2.76067 2.76732 2.77900 2.78270 2.78935 2.79426 2.80520 2.80875 2.81230 2.81632 2.81909 2.82122 2.82887 2.83088 2.83687 2.84808 2.84997 2.85935 2.86577 2.86835 2.87477 2.87717 2.88396 2.88855 2.89166 2.89504 2.90762 2.91282 2.91952 2.92322 2.92888 2.92925 2.93291 2.93436 2.93938 2.94710 2.94914 2.95188 2.95658 2.96078 2.96459 2.97621 2.98184 2.98300 2.99218 2.99976 3.00676 3.00829 3.01073 3.02521 3.03081 3.03693 3.04230 3.04867 3.05521 3.06060 3.06180 3.06908 3.07114 3.08617 3.08876 3.09330 3.09896 3.10742 3.11040 3.11708 3.12047 3.12218 3.12778 3.13225 3.13628 3.13917 3.14354 3.15150 3.15623 3.15789 3.16144 3.17120 3.17811 3.18237 3.19341 3.19499 3.19714 3.20145 3.20722 3.21188 3.22235 3.22364 3.23178 3.23467 3.23979 3.24379 3.25700 3.26408 3.27117 3.27527 3.28554 3.28675 3.29072 3.29913 3.30176 3.31847 3.32088 3.32873 3.33279 3.33680 3.34898 3.35103 3.35427 3.36440 3.36709 3.37302 3.37642 3.37864 3.38739 3.39234 3.39942 3.42328 3.42864 3.42989 3.43374 3.44109 3.44255 3.44938 3.45738 3.46086 3.46265 3.46388 3.46922 3.47516 3.47578 3.48850 3.49048 3.49812 3.50466 3.50856 3.50915 3.51306 3.51406 3.52199 3.52811 3.53410 3.54338 3.54912 3.55891 3.56303 3.57977 3.58693 3.59895 3.60304 3.61351 3.61613 3.62933 3.63711 3.64145 3.64560 3.65118 3.66119 3.66483 3.66737 3.69019 3.69833 3.70980 3.71471 3.72187 3.74020 3.74576 3.75815 3.77028 3.77403 3.77766 3.78458 3.78878 3.79109 3.79589 3.79875 3.80178 3.81101 3.81665 3.81835 3.82030 3.82415 3.82969 3.83432 3.83730 3.84195 3.84325 3.84823 3.85265 3.86030 3.86972 3.87475 3.88095 3.88714 3.90088 3.90358 3.91779 3.92624 3.93027 3.93088 3.94417 3.95322 3.95504 3.96574 3.96713 3.97463 3.98070 3.98546 3.99190 3.99404 3.99468 3.99792 4.00421 4.00473 4.01145 4.02194 4.02632 4.03251 4.03819 4.04546 4.04746 4.05295 4.05936 4.06169 4.07021 4.07537 4.07984 4.08046 4.09793 4.10276 4.10394 4.10767 4.11576 4.12667 4.14285 4.14798 4.15332 4.15974 4.16756 4.17263 4.17352 4.18416 4.19991 4.20208 4.22869 4.23574 4.24355 4.25923 4.26628 4.28483 4.29158 4.29788 4.30322 4.31121 4.31568 4.32274 4.32684 4.33442 4.34170 4.34734 4.34857 4.35753 4.36073 4.36730 4.37147 4.37798 4.38123 4.39053 4.41491 4.43431 4.44848 4.45798 4.47924 4.48369 4.48818 4.49523 4.51613 4.52064 4.53471 4.54008 4.55501 4.57124 4.57578 4.59193 4.59665 4.60318 4.62104 4.62567 4.63613 4.64593 4.65291 4.66318 4.68132 4.68992 4.69872 4.72601 4.74195 4.75590 4.75794 4.76238 4.77265 4.78768 4.79990 4.82515 4.83795 4.84175 4.86578 4.88173 4.89308 4.91918 4.92457 4.92945 4.93047 4.94733 4.95131 4.96356 4.97347 4.98553 4.99170 4.99854 5.00949 5.02399 5.03251 5.03498 5.05076 5.05129 5.06347 5.08869 5.09060 5.09939 5.11040 5.11432 5.11628 5.12559 5.13338 5.13863 5.14336 5.14792 5.17241 5.18332 5.18463 5.19036 5.19201 5.19457 5.20114 5.23828 5.25213 5.26875 5.27707 5.29509 5.30043 5.30483 5.32847 5.33895 5.35337 5.36185 5.39006 5.40719 5.41681 5.43915 5.45573 5.45818 5.47521 5.49584 5.50251 5.52852 5.53277 5.54405 5.55126 5.55923 5.58634 5.59243 5.59739 5.60970 5.62913 5.64880 5.67742 5.70989 5.74471 5.75764 5.77334 5.83008 5.90330 5.92076 5.96038 5.97994 6.00342 6.02906 6.03544 6.08572 6.17013 6.29459 6.32171 6.38658 6.49908 6.51144 6.63427 6.66418 6.71489 6.81345 6.81369 6.83153 6.85219 6.85235 6.85460 6.85497 6.86173 6.86220 6.86921 6.87017 6.87032 6.87246 6.87662 6.88023 6.88272 6.88725 6.88842 6.88999 6.89045 6.93029 6.96637 6.99208 6.99648 6.99843 6.99922 7.02477 7.03329 7.07615 7.07669 7.10338 7.10838 7.15462 7.15633 7.22216 7.23507 7.34186 7.37939 7.38028 7.39116 7.39466 7.40108 7.44715 7.45412 7.53983 7.54094 7.61219 7.61281 7.64342 7.64617 8.35141 8.35403 8.38423 8.38478 8.38960 8.39198 8.53149 8.53275 8.55412 8.56224 8.64433 8.65374 8.74811 8.74876 8.83044 8.83264 8.85268 8.85625 8.95653 8.96013 9.00986 9.01243 9.04419 9.04532 9.06018 9.06114 9.15957 9.16504 9.22016 9.22447 9.99380 9.99508 10.00162 10.02189 10.05799 10.06013 10.06967 10.11616 10.18286 10.58851 10.60157 10.69939 10.70618 10.99250 11.00425 11.11934 22.70977 22.82894 22.86952 22.87485 22.99019 23.06196 23.07670 23.11592 23.17012 23.23106 23.29308 23.37576 23.44982 23.56551 23.58490 23.60358 23.68860 32.82147 32.94127 44.21265 44.24497 57.10259 57.11399 57.20492 57.22168 57.33784 57.37800 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.177708 0.119845 -0.064515 -0.189508 -0.131546 0.029218 -0.250911 0.268650 0.254998 0.306768 0.123417 -0.063142 -0.239120 -0.190418 0.268741 0.036511 -0.134837 0.304308 0.254765 0.732470 -0.218510 -0.220892 -0.216905 0.732856 -0.218454 -0.220953 -0.217072 -0.337948 0.218227 0.368730 0.373461 -0.488620 -0.417829 0.170580 0.170154 0.168568 -0.418490 0.170165 0.170832 0.167985 -0.491028 0.141741 1.00000 -6.6850 -0.0303 0.5287 6.7060 -123.4014 -132.4516 -163.8333 0.0127 -0.7142 1.0026 16.4940 7.4439 -23.9378 0.0127 -0.7142 1.0026 -199.2963 -0.1225 4.0214 -90.7635 -0.0562 -1.2237 12.5322 -0.2440 -0.4335 -2.3102 -7695.8985 -6826.7890 -316.2364 -0.0156 17.8474 -0.6381 5.7437 -16.2573 -4.3067 -2643.0795 -1589.9969 -1259.2137 16.6214 -2.7746 0.8631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-02-27T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2897.7419464 RMSD=2.258e-09 Dipole=1.9206939,-1.7987733,0.1901697 Quadrupole=9.0896005,8.7021378,-17.7917383,-3.3672447,-0.3833297,-0.8826197 PG=C01 [X(C17H14Co1F6N2O2)] 0 0.4579949364 -0.3670425344 0.4117403287 0 -0.9896412486 2.0126107521 0.3827824611 0 -1.277128597 3.3704463403 0.4005199444 0 -0.2131377779 4.2705656805 0.3754614946 0 1.0923358155 3.7994390476 0.3304189446 0 1.2978294328 2.4236292418 0.3195675948 0 0.2806779913 1.5638145412 0.34839975 0 -2.3089312893 3.7210642575 0.4382563426 0 1.9478622226 4.4738539258 0.3067701878 0 2.2965558904 1.9864062328 0.2901979439 0 -2.0013016882 0.9367987523 0.3997770658 0 -3.3727091777 1.1445850321 0.3728634576 0 -1.4782518797 -0.3053833433 0.4332010021 0 -4.2098105153 0.0302966576 0.3866196337 0 -3.7802365998 2.155057692 0.3363426896 0 -2.2777623482 -1.3708796276 0.4452622785 0 -3.6632675923 -1.2456215222 0.4254995899 0 -1.7839784504 -2.3430596812 0.4706029757 0 -4.2872175018 -2.1388704417 0.4355841356 0 -0.5118563958 5.7536057647 0.4203515697 0 -1.4157872798 6.0893846958 -0.5028167291 0 0.5754488572 6.4917127104 0.2097641078 0 -1.0116237428 6.0997732941 1.6098520032 0 -5.7083164357 0.2432901239 0.3756846236 0 -6.0690082859 1.0631928421 -0.614001824 0 -6.3768884018 -0.8970377603 0.2208065713 0 -6.1160644913 0.7997372208 1.5196796439 0 2.7770957845 -2.5646965928 0.2525674444 0 3.5602387376 -3.3136746999 0.140468566 0 1.460254901 -3.0005609247 0.4492242393 0 3.1429552411 -1.2115062831 0.2540037067 0 2.3202085931 -0.2455278372 0.3744709288 0 1.1433913854 -4.4636586587 0.5185343945 0 2.0400405546 -5.0893553868 0.437878696 0 0.6289319409 -4.6785268275 1.4674756172 0 0.4469182763 -4.7175255816 -0.295779413 0 4.5820883342 -0.8130731817 0.1271294848 0 4.8774917779 -0.24266515 1.0212863301 0 5.2457852103 -1.6783041504 0.0129578107 0 4.695962016 -0.1446129745 -0.7399446988 0 0.4606517503 -2.221707171 0.5902094899 0 0.3905855597 -0.4156502745 -0.9968835541 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C17H14CoF6N2O2)] 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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/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;1.9479,4.4739,.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;-.5119,5.7536,.4204;-1.4158,6.0894,-.5028;.5754,6.4917,.2098;-1.0116,6.0998,1.6099;-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;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 chk=CoIII_acac_H.chk Mem=57428MB NProc=24 #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 40 41 42 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 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 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 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 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 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 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_acac_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1262 A 1097 A 1097 1745 1262 113 113 3252.8494409719 42 42 42 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) -0.0496484085 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.785541 0.000000 4.120631 1.388049 0.000000 4.686059 2.387755 1.393886 0.000000 4.215278 2.744107 2.409006 1.388615 0.000000 2.915762 2.324963 2.744709 2.386906 1.391114 0.000000 1.940016 1.347706 2.386084 2.751561 2.378472 1.332182 0.000000 4.936517 2.159263 1.090401 2.167544 3.403879 3.834860 3.371628 0.000000 5.066064 3.833070 3.409819 2.171627 1.089642 2.150843 3.354037 4.324844 0.000000 2.988946 3.287606 3.833922 3.394586 2.176890 1.090633 2.060518 4.923563 2.511824 0.000000 2.783574 1.476861 2.539108 3.783137 4.215461 3.619581 2.367112 2.801473 5.302387 4.425524 0.000000 4.118352 2.536253 3.057234 4.444621 5.194870 4.842801 3.677443 2.788215 6.276693 5.732021 1.387320 0.000000 1.937347 2.369468 3.681473 4.747963 4.844384 3.894490 2.568059 4.111245 5.881781 4.418362 1.348226 2.386424 0.000000 4.684754 3.781412 4.444932 5.826955 6.505563 6.005550 4.745274 4.151840 7.593979 6.794738 2.387348 1.393760 2.752501 0.000000 4.932472 2.794614 2.783314 4.147421 5.142566 5.085191 4.103747 2.151163 6.179709 6.079307 2.157032 1.090169 3.370799 2.168334 0.000000 2.914306 3.620935 4.845972 6.007783 6.172758 5.215262 3.894538 5.092044 7.213598 5.676249 2.324624 2.744397 1.332158 2.387372 3.834257 0.000000 4.213893 4.214995 5.196380 6.506475 6.933790 6.171475 4.842890 5.148044 8.013194 6.781136 2.743310 2.408377 2.378739 1.388592 3.403858 1.391296 0.000000 2.989072 4.428380 5.736372 6.798282 6.784035 5.678175 4.420566 6.086889 7.773274 5.952107 3.287813 3.833704 2.060823 3.394781 4.923021 1.090687 2.176725 0.000000 5.065272 5.302037 6.278092 7.594907 8.013375 7.212670 5.880744 6.184857 9.089606 7.770786 3.832288 3.409009 3.354395 2.171100 4.324893 2.151235 1.089637 2.511797 0.000000 6.197017 3.771569 2.503095 1.513491 2.529879 3.791288 4.264697 2.713121 2.775046 4.700629 5.041875 5.424925 6.135588 6.814123 4.861987 7.340118 7.675976 8.196146 8.748986 0.000000 6.784757 4.193563 2.868426 2.350711 3.496972 4.634414 4.907479 2.700420 3.818312 5.589704 5.263710 5.389564 6.463210 6.731286 4.666234 7.569505 7.727565 8.496424 8.765266 1.334945 0.000000 6.862734 4.747820 3.634657 2.362799 2.744097 4.133182 4.938653 4.006039 2.442270 4.823532 6.126403 6.648784 7.104092 8.042380 6.147731 8.367594 8.824942 9.148122 9.908758 1.330933 2.152826 0.000000 6.739062 4.267444 2.997032 2.346764 3.369738 4.529066 4.882236 2.951932 3.619419 5.441078 5.394446 5.626611 6.529034 6.968733 4.984759 7.666161 7.898654 8.554288 8.943359 1.335856 2.151006 2.152362 0.000000 6.196548 5.039488 5.423573 6.812924 7.674446 7.337786 6.132910 4.863604 8.747542 8.192908 3.771405 2.503478 4.265888 1.513607 2.715492 3.791977 2.530131 4.700919 2.774491 7.574217 7.305778 8.863183 7.607923 0.000000 6.760140 5.262598 5.414313 6.749629 7.724236 7.549347 6.441689 4.723315 8.760744 8.464784 4.194039 2.872378 4.903537 2.350475 2.708099 4.628206 3.492675 5.580359 3.811774 7.345189 6.850360 8.619526 7.475949 1.334848 0.000000 6.858060 6.124926 6.652163 8.044866 8.823730 8.362887 7.098962 6.158119 9.907338 9.140443 4.747710 3.635442 4.938806 2.362979 4.008895 4.132522 2.743565 4.821639 2.440287 8.869582 8.599201 10.145381 8.925854 1.330911 2.152719 0.000000 6.768099 5.389231 5.592528 6.942653 7.897695 7.683952 6.547826 4.919135 8.944115 8.584404 4.266643 2.993344 4.889891 2.347268 2.948435 4.538559 3.375935 5.453871 3.627032 7.560191 7.359583 8.882050 7.358929 1.335895 2.150400 2.152707 0.000000 3.198945 5.929334 7.189197 7.461730 6.583821 5.203471 4.825546 8.087827 7.087437 4.576557 5.925810 7.182851 4.821318 7.454450 8.079710 5.197492 6.576332 4.571658 7.079502 8.946480 9.645932 9.320281 9.553515 8.938801 9.600317 9.304704 9.592356 0.000000 4.287207 7.009240 8.255012 8.474331 7.531468 6.169865 5.881212 9.166427 7.954434 5.450704 7.004605 8.245960 5.875534 8.462647 9.155762 6.160325 7.519118 5.441667 7.940392 9.943635 10.657963 10.249849 10.567593 9.930430 10.604178 10.227076 10.604396 1.089425 0.000000 2.818040 5.580170 6.934362 7.461566 6.810982 5.428170 4.715410 7.706305 7.491657 5.059104 5.242864 6.367543 3.987363 6.429592 7.352272 4.077824 5.415797 3.310259 5.811724 8.973600 9.581498 9.536429 9.501227 7.868697 8.621737 8.117746 8.543346 1.400972 2.145531 0.000000 2.819044 5.243078 6.368116 6.428937 5.414836 4.077131 3.987975 7.354405 5.809850 3.308224 5.576723 6.929587 4.712613 7.458071 7.698774 5.426432 6.808469 5.059842 7.490023 7.867535 8.640481 8.119953 8.517844 8.970856 9.528272 9.525094 9.559105 1.401777 2.146189 2.463800 0.000000 1.866546 4.006790 5.100665 5.178122 4.227454 2.858789 2.726552 6.096463 4.734532 2.233650 4.480400 5.860182 3.799386 6.535853 6.555890 4.734212 6.066694 4.610123 6.873613 6.634177 7.406647 6.961446 7.272559 8.043392 8.548028 8.722819 8.577575 2.366886 3.317523 2.887095 1.274574 0.000000 4.154929 6.819848 8.200369 8.840097 8.265396 6.891892 6.091277 8.883393 8.976143 6.556315 6.250451 7.201998 4.916457 6.990694 8.251225 4.612477 5.785187 3.615070 5.907879 10.350941 10.906845 10.974428 10.836104 8.313944 9.156824 8.328507 9.022490 2.519084 2.703063 1.498620 3.826843 4.381584 0.000000 4.980340 7.721394 9.086983 9.627504 8.939819 7.550484 6.882444 9.825327 9.564552 7.081950 7.255924 8.256155 5.938417 8.079239 9.293409 5.698293 6.877657 4.708113 6.981372 11.139223 11.738479 11.675539 11.656877 9.406275 10.233131 9.405708 10.117992 2.636568 2.356374 2.167797 4.035833 4.852338 1.096349 0.000000 4.442150 6.969050 8.340110 9.054713 8.566420 7.225354 6.351412 8.957872 9.319490 6.970530 6.292058 7.149821 4.963298 6.837741 8.210853 4.520434 5.594062 3.502899 5.628781 10.546433 11.136016 11.240950 10.903369 8.097963 9.064342 8.058248 8.689596 3.249444 3.495186 2.131550 4.451186 4.868938 1.100603 1.794457 0.000000 4.407654 6.915120 8.298943 9.037257 8.564308 7.217949 6.316473 8.907486 9.332596 6.979057 6.200723 7.028583 4.868746 6.685253 8.093258 4.378706 5.428443 3.346988 5.440257 10.539292 10.968220 11.221369 11.080286 7.933944 8.716379 7.837559 8.764064 3.219485 3.442946 2.128344 4.456798 4.894611 1.101195 1.792917 1.773053 0.000000 4.157895 6.252521 7.204651 6.992800 5.787484 4.615152 4.919419 8.254778 5.909570 3.617642 6.817434 8.195829 6.089265 8.836068 8.875925 6.889841 8.262083 6.556343 8.973153 8.315980 9.165984 8.331860 9.015294 10.347469 10.840457 10.959699 10.908292 2.518316 2.701363 3.825532 1.498649 2.345077 5.030369 4.984492 5.689086 5.702914 0.000000 4.463067 6.318007 7.163747 6.833802 5.580619 4.518353 4.984661 8.227743 5.598108 3.487761 7.006797 8.391110 6.383201 9.113527 9.009688 7.266521 8.620061 7.006432 9.377128 8.084644 9.056661 8.032309 8.674942 10.616604 11.144743 11.301772 11.054107 3.224038 3.455734 4.428403 2.129787 2.637816 5.658008 5.646406 6.158426 6.433430 1.100975 0.000000 4.980097 7.255354 8.257632 8.082098 6.881685 5.701423 5.939372 9.295580 6.986535 4.712209 7.714186 9.076160 6.875623 9.615988 9.811642 7.542225 8.929089 7.075939 9.553475 9.410085 10.245953 9.412755 10.109586 11.127284 11.659050 11.650756 11.726147 2.633919 2.351970 4.033476 2.167463 3.277581 4.984320 4.700279 5.694936 5.688700 1.096428 1.792603 0.000000 4.397297 6.183867 7.023825 6.696058 5.448610 4.389276 4.857772 8.087036 5.475208 3.370399 6.879081 8.246443 6.286735 8.978448 8.848323 7.179225 8.511592 6.948973 9.276661 7.953405 8.733409 7.869015 8.780116 10.471108 10.833247 11.139892 11.085920 3.244061 3.479648 4.476646 2.130264 2.626083 5.732249 5.735125 6.478411 6.258050 1.100738 1.773274 1.794819 0.000000 1.863234 4.480605 5.859014 6.530675 6.059762 4.727924 3.797504 6.558217 6.864595 4.600953 4.009194 5.106253 2.730622 5.189045 6.099644 2.871207 4.241059 2.251088 4.751109 8.036183 8.590109 8.722477 8.512009 6.646683 7.407912 6.974465 7.297002 2.365916 3.316941 1.275028 2.885878 2.722091 2.344700 3.277359 2.614168 2.648448 4.380061 4.859106 4.850362 4.901172 0.000000 1.411073 3.115278 4.366753 4.920207 4.474501 3.258473 2.395861 5.143873 5.294514 3.325534 3.082354 4.298014 2.355813 4.824582 5.077577 3.179989 4.375586 3.255327 5.186838 6.393956 6.769237 7.014402 7.156256 6.286076 6.637765 6.892982 7.081437 3.446006 4.442839 3.149156 3.126283 2.373394 4.387434 5.159725 4.929705 4.358997 4.357757 4.922932 5.117327 4.321544 2.405331 0.000000 C17H14CoF6N2O2(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 0 0 0 437.1177191999997 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1;42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;;/rA:42nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;/rC:-1.8154,-.0027,.0406;.8713,-.7367,-.0015;2.0134,-1.5254,.0139;1.8589,-2.9107,-.0007;.5866,-3.4659,-.0333;-.5083,-2.6077,-.0426;-.3601,-1.2839,-.0238;3.0041,-1.0708,.0419;.4284,-4.5438,-.0486;-1.5344,-2.9766,-.0626;.867,.7401,.0054;2.0058,1.5314,-.0345;-.3664,1.2833,.0435;1.8482,2.9162,-.0292;2.996,1.0772,-.0747;-.5178,2.6068,.0475;.5746,3.4678,.0145;-1.5445,2.9738,.0773;.414,4.5455,.0184;3.0954,-3.7824,.0418;3.9766,-3.4115,-.8898;2.8114,-5.0672,-.1581;3.7044,-3.6823,1.2266;3.083,3.7912,-.0544;3.9018,3.4367,-1.0473;2.7839,5.0779,-.2161;3.7693,3.675,1.0858;-5.0114,-.001,-.097;-6.0958,.0041,-.2019;-4.3531,1.2219,.0868;-4.3472,-1.2354,-.0917;-3.0849,-1.3709,.0212;-5.1279,2.503,.1526;-6.2098,2.3408,.0804;-4.8955,3.0191,1.0965;-4.802,3.1604,-.6684;-5.1197,-2.5147,-.2046;-4.9362,-3.126,.6925;-6.1972,-2.343,-.3127;-4.7488,-3.0845,-1.0703;-3.0908,1.344,.2185;-1.8094,.0693,-1.3686;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.5 0.1441617 0.1240450 0.0684015 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= 1204 1204 1204 1204 1204 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2896.80520443539 -2896.82279953540 -0.017595100015 -2896.82053858155 0.002260953848 -2896.82602605044 -0.005487468882 -2896.82626046542 -0.000234414986 -2896.82634320063 -0.000082735209 -2896.82634824949 -0.000005048860 -2896.82634856236 -0.000000312868 -2896.82634858571 -0.000000023354 -2896.82634859415 -0.000000008440 -2896.82634859647 -0.000000002321 -2896.82634859716 -0.000000000692 -2896.82634859760 -0.000000000441 -2896.82634859755 0.000000000051 -2896.82634860 14 2.888252388766e+03 -1.333318379648e+04 4.295306533902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7523975654 LenY= 7522381748 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. PT9314.900S 2024-02-27T14:27:35.000 -277.87208 -33.00054 -28.61098 -28.60928 -28.60335 -24.82055 -24.82052 -24.81850 -24.81839 -24.81804 -24.81794 -19.22975 -19.22956 -14.46228 -14.46193 -10.49105 -10.49098 -10.31890 -10.31883 -10.31749 -10.31710 -10.29798 -10.29787 -10.29478 -10.29468 -10.27683 -10.27662 -10.27116 -10.27115 -10.22145 -10.22144 -10.21584 -3.80768 -2.47697 -2.47380 -2.46509 -1.37132 -1.37126 -1.27998 -1.27995 -1.27730 -1.27718 -1.09310 -1.07649 -1.04798 -1.01943 -0.89328 -0.88685 -0.86444 -0.81605 -0.80784 -0.77376 -0.77263 -0.76391 -0.72856 -0.72506 -0.70093 -0.68339 -0.67917 -0.63727 -0.63533 -0.63356 -0.63346 -0.63139 -0.61151 -0.59067 -0.58304 -0.56366 -0.54310 -0.53744 -0.53242 -0.52622 -0.52335 -0.50853 -0.50817 -0.50769 -0.50377 -0.50290 -0.49415 -0.48897 -0.48289 -0.47584 -0.47239 -0.46864 -0.46316 -0.46063 -0.45644 -0.44878 -0.44655 -0.44622 -0.44583 -0.44081 -0.43043 -0.42326 -0.42154 -0.41591 -0.41154 -0.39803 -0.39760 -0.38712 -0.38642 -0.37325 -0.36825 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1.14188 1.14505 1.15372 1.16067 1.16359 1.16462 1.17462 1.17930 1.18626 1.19166 1.19750 1.20197 1.21022 1.21933 1.22874 1.23627 1.24097 1.24847 1.26033 1.26588 1.27307 1.28174 1.28433 1.29451 1.30234 1.30599 1.31240 1.31802 1.32310 1.32511 1.33342 1.34018 1.34571 1.34830 1.35250 1.35614 1.36041 1.36135 1.37073 1.37682 1.38509 1.39096 1.39619 1.39935 1.41908 1.42216 1.42449 1.42723 1.43138 1.43680 1.44293 1.44480 1.44845 1.45421 1.46366 1.46945 1.47327 1.47540 1.48387 1.49503 1.49728 1.50015 1.50504 1.51102 1.51595 1.52310 1.52866 1.54801 1.54879 1.55800 1.56424 1.57075 1.59342 1.59577 1.60180 1.60754 1.61421 1.61928 1.62261 1.62743 1.63543 1.64518 1.65255 1.65566 1.66370 1.68417 1.68956 1.69210 1.69236 1.71606 1.71762 1.73162 1.73853 1.74181 1.75324 1.76346 1.77280 1.77850 1.78802 1.79371 1.79865 1.80876 1.82219 1.84395 1.84880 1.85387 1.86023 1.86543 1.87502 1.88028 1.88652 1.90321 1.90868 1.91429 1.92393 1.93585 1.94042 1.94414 1.94525 1.95695 1.95791 1.97608 1.98030 1.98427 1.99150 1.99882 2.00625 2.02682 2.02781 2.04207 2.04297 2.05714 2.06731 2.08725 2.08976 2.09462 2.10972 2.11289 2.11795 2.11815 2.12407 2.13717 2.14277 2.15328 2.16473 2.17739 2.18513 2.19633 2.20535 2.21069 2.22327 2.24434 2.25404 2.26674 2.27232 2.28058 2.30272 2.30606 2.31186 2.32714 2.32992 2.33401 2.34702 2.35105 2.35416 2.35653 2.36505 2.36986 2.37162 2.37764 2.38178 2.39327 2.40743 2.41352 2.42577 2.43445 2.44754 2.45858 2.46816 2.47381 2.47639 2.48471 2.49036 2.50239 2.50361 2.51556 2.52313 2.53896 2.55089 2.55812 2.56023 2.57518 2.59286 2.59525 2.60650 2.61885 2.62275 2.62599 2.63853 2.64455 2.65352 2.65500 2.66479 2.67114 2.67256 2.68608 2.69320 2.70391 2.71259 2.72418 2.72798 2.74119 2.74580 2.75656 2.76319 2.77279 2.77819 2.78078 2.78689 2.79134 2.79745 2.80301 2.80739 2.81143 2.81560 2.81823 2.82872 2.83045 2.83614 2.84215 2.84550 2.84704 2.85253 2.85540 2.86939 2.87346 2.87619 2.87952 2.88715 2.88877 2.89447 2.90943 2.91945 2.92607 2.92844 2.92982 2.93472 2.93710 2.94369 2.94650 2.95755 2.96000 2.96433 2.97004 2.97788 2.98114 2.98320 2.98945 2.99125 2.99490 3.00078 3.00422 3.00769 3.01556 3.02066 3.02543 3.02798 3.03615 3.03844 3.04439 3.04655 3.05832 3.06925 3.07083 3.08296 3.08638 3.09451 3.09537 3.10305 3.10522 3.10730 3.11831 3.12076 3.13318 3.13636 3.13751 3.14582 3.14978 3.15466 3.15764 3.16100 3.16605 3.16982 3.17229 3.17809 3.18389 3.18675 3.18774 3.19159 3.20030 3.20966 3.22099 3.22696 3.23054 3.23349 3.23848 3.23944 3.25330 3.25621 3.25801 3.26127 3.26852 3.27494 3.27561 3.28083 3.29285 3.30017 3.30265 3.30811 3.31237 3.32075 3.32754 3.32916 3.34412 3.34766 3.36226 3.36471 3.37280 3.37488 3.37938 3.39109 3.39523 3.40835 3.40960 3.41845 3.42240 3.42426 3.43589 3.44048 3.44347 3.45433 3.46456 3.47795 3.48198 3.48924 3.48941 3.49156 3.49321 3.49567 3.51081 3.51183 3.51489 3.51931 3.52134 3.52875 3.53342 3.53566 3.54450 3.55143 3.55809 3.56219 3.56295 3.57242 3.57627 3.58478 3.58772 3.59431 3.60370 3.61298 3.62566 3.63412 3.64314 3.64681 3.65895 3.66343 3.66804 3.68136 3.68213 3.68413 3.69384 3.69484 3.70960 3.72036 3.72567 3.73320 3.74198 3.74446 3.74814 3.76043 3.77585 3.78743 3.79402 3.80929 3.81426 3.81917 3.82151 3.82568 3.83216 3.84344 3.84392 3.86095 3.86199 3.86397 3.86944 3.86980 3.87641 3.87728 3.88341 3.89333 3.89505 3.90171 3.90682 3.91089 3.91848 3.92567 3.93389 3.93859 3.94092 3.94402 3.94673 3.95131 3.95414 3.95699 3.97874 3.98338 3.99346 3.99550 4.00503 4.00667 4.01134 4.01530 4.01971 4.02509 4.03722 4.03904 4.04546 4.04680 4.04908 4.05339 4.05949 4.06248 4.07154 4.07828 4.08411 4.08921 4.09426 4.09726 4.10296 4.10612 4.12187 4.12515 4.12990 4.14606 4.14847 4.15219 4.15433 4.16340 4.17214 4.18095 4.18727 4.20415 4.21321 4.21764 4.22390 4.23059 4.23143 4.25570 4.25839 4.28403 4.28837 4.29970 4.31005 4.31631 4.33666 4.34969 4.36088 4.37156 4.37247 4.37412 4.38407 4.39401 4.39664 4.40185 4.40853 4.41516 4.41607 4.42228 4.42556 4.43693 4.44818 4.45341 4.46019 4.47595 4.49569 4.49836 4.51136 4.53861 4.55043 4.55266 4.55802 4.57535 4.58721 4.59371 4.61929 4.62162 4.64574 4.64844 4.67251 4.67798 4.69158 4.71095 4.71431 4.71871 4.72652 4.75412 4.76930 4.77366 4.78215 4.81459 4.81766 4.81982 4.82791 4.84019 4.86276 4.87527 4.88241 4.88777 4.89336 4.90524 4.91892 4.92808 4.95430 4.98211 4.99715 5.00340 5.01528 5.02458 5.04378 5.04472 5.05776 5.07715 5.08093 5.09865 5.10515 5.11113 5.11701 5.12024 5.12187 5.14623 5.14833 5.15995 5.16293 5.17608 5.18666 5.19736 5.20548 5.21905 5.23483 5.24057 5.24494 5.25495 5.26887 5.26960 5.27246 5.28652 5.30560 5.31598 5.31846 5.32867 5.33456 5.35041 5.35163 5.35812 5.38335 5.38813 5.39436 5.39782 5.41130 5.43828 5.44196 5.48985 5.49986 5.50589 5.52025 5.53775 5.53929 5.54763 5.55440 5.57205 5.60235 5.60672 5.61845 5.62582 5.64107 5.65028 5.65228 5.65844 5.67282 5.69664 5.71148 5.77589 5.79413 5.79694 5.83312 5.86027 5.86782 6.00079 6.00219 6.03067 6.04844 6.05380 6.05778 6.09012 6.19324 6.25605 6.34612 6.37546 6.45042 6.48873 6.55205 6.61459 6.70628 6.73214 6.79453 6.79483 6.83516 6.83534 6.83777 6.83818 6.84257 6.84504 6.84555 6.85210 6.85236 6.85256 6.85328 6.85638 6.86103 6.86472 6.87038 6.87257 6.87464 6.87868 6.90371 6.92370 6.97521 6.97981 6.98258 6.98338 7.00971 7.01895 7.05913 7.05971 7.08827 7.09422 7.14066 7.14246 7.21934 7.23093 7.31017 7.36510 7.36601 7.36856 7.37948 7.38317 7.43830 7.44630 7.52060 7.52178 7.60324 7.60391 7.63535 7.63829 8.28816 8.29082 8.32100 8.32154 8.32666 8.32908 8.46871 8.46997 8.49155 8.49968 8.58096 8.59020 8.69889 8.69954 8.77710 8.77931 8.79998 8.80359 8.90136 8.90502 8.95590 8.95838 8.99591 8.99702 9.01208 9.01303 9.10338 9.10884 9.16372 9.16800 10.00284 10.00420 10.01541 10.02985 10.06687 10.06844 10.07343 10.11974 10.17532 10.54255 10.62813 10.71681 10.72535 10.99122 11.00348 11.12243 22.81198 22.92977 22.97099 22.97666 23.09166 23.16144 23.17913 23.21557 23.27020 23.33159 23.39509 23.47455 23.55128 23.66888 23.68696 23.70420 23.78732 32.92636 33.04568 44.33092 44.36333 57.23514 57.24655 57.33728 57.35404 57.47024 57.51037 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 40 41 42 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H 0.247605 0.173410 -0.181035 0.039378 -0.085335 0.013267 0.020424 0.146603 0.163955 0.155688 0.181296 -0.179171 0.025693 0.036981 0.146489 0.017635 -0.084862 0.154691 0.163923 0.479113 -0.162403 -0.158602 -0.160387 0.479352 -0.162372 -0.158578 -0.160522 -0.294925 0.133755 0.293260 0.293937 -0.374045 -0.268182 0.110944 0.115088 0.116213 -0.268485 0.115666 0.110999 0.114932 -0.379358 0.027964 1.00000 -6.8327 -0.0344 0.5825 6.8576 -121.7996 -131.9941 -164.4667 0.0029 -0.6868 1.0244 17.6206 7.4260 -25.0466 0.0029 -0.6868 1.0244 -207.6990 -0.1595 4.0892 -92.6051 -0.0232 -1.8238 12.1755 -0.2492 -0.5064 -2.4106 -7629.7943 -6822.1954 -318.4242 -0.2608 22.6684 -0.7894 6.0437 -15.9369 -4.2304 -2647.6796 -1594.0523 -1265.0728 16.7827 -2.7426 0.8484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-02-27T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-2896.8263486 RMSD=4.416e-09 Dipole=1.9642244,-1.837528,0.2109402 Quadrupole=9.5174123,9.0980287,-18.6154409,-3.7923919,-0.4211709,-0.8766638 PG=C01 [X(C17H14Co1F6N2O2)] 0 0.4579949364 -0.3670425344 0.4117403287 0 -0.9896412486 2.0126107521 0.3827824611 0 -1.277128597 3.3704463403 0.4005199444 0 -0.2131377779 4.2705656805 0.3754614946 0 1.0923358155 3.7994390476 0.3304189446 0 1.2978294328 2.4236292418 0.3195675948 0 0.2806779913 1.5638145412 0.34839975 0 -2.3089312893 3.7210642575 0.4382563426 0 1.9478622226 4.4738539258 0.3067701878 0 2.2965558904 1.9864062328 0.2901979439 0 -2.0013016882 0.9367987523 0.3997770658 0 -3.3727091777 1.1445850321 0.3728634576 0 -1.4782518797 -0.3053833433 0.4332010021 0 -4.2098105153 0.0302966576 0.3866196337 0 -3.7802365998 2.155057692 0.3363426896 0 -2.2777623482 -1.3708796276 0.4452622785 0 -3.6632675923 -1.2456215222 0.4254995899 0 -1.7839784504 -2.3430596812 0.4706029757 0 -4.2872175018 -2.1388704417 0.4355841356 0 -0.5118563958 5.7536057647 0.4203515697 0 -1.4157872798 6.0893846958 -0.5028167291 0 0.5754488572 6.4917127104 0.2097641078 0 -1.0116237428 6.0997732941 1.6098520032 0 -5.7083164357 0.2432901239 0.3756846236 0 -6.0690082859 1.0631928421 -0.614001824 0 -6.3768884018 -0.8970377603 0.2208065713 0 -6.1160644913 0.7997372208 1.5196796439 0 2.7770957845 -2.5646965928 0.2525674444 0 3.5602387376 -3.3136746999 0.140468566 0 1.460254901 -3.0005609247 0.4492242393 0 3.1429552411 -1.2115062831 0.2540037067 0 2.3202085931 -0.2455278372 0.3744709288 0 1.1433913854 -4.4636586587 0.5185343945 0 2.0400405546 -5.0893553868 0.437878696 0 0.6289319409 -4.6785268275 1.4674756172 0 0.4469182763 -4.7175255816 -0.295779413 0 4.5820883342 -0.8130731817 0.1271294848 0 4.8774917779 -0.24266515 1.0212863301 0 5.2457852103 -1.6783041504 0.0129578107 0 4.695962016 -0.1446129745 -0.7399446988 0 0.4606517503 -2.221707171 0.5902094899 0 0.3905855597 -0.4156502745 -0.9968835541