Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 96 97 414 (5D, 7F) def2SVP 102 102 C1[X(C12H10BF6N4O3)] C1[X(C12H10BF6N4O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 372.9548191999998 0 2 AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:-1.2074,-.6224,.0447;-.5537,-1.0429,1.9242;-.4595,-2.1194,1.755;-1.4936,-.687,2.3569;.598,-.3334,2.2304;.5492,.6923,2.6027;-.0353,-1.0233,-.7654;-1.5024,.8131,.2449;.8482,-.1361,-1.0111;-.5826,1.6494,-.0326;.7415,1.2945,-.6176;1.633,2.1123,-.8081;-2.4333,-1.6643,-.0827;-3.7503,-3.3029,-1.0051;-4.532,-2.2281,-.8158;-4.0281,-4.2848,-1.3855;-5.5994,-2.1239,-1.0045;-3.7227,-1.108,-.5243;-4.1205,-.4604,.1463;-2.4022,-2.9285,-.8431;-1.7894,-3.6195,-.4248;2.1033,-.5315,-1.7823;-.8066,3.1277,.2735;2.194,.1137,-2.9549;2.1266,-1.8374,-2.0547;3.224,-.2601,-1.0969;-.6324,3.9044,-.8044;.0416,3.5624,1.2193;-2.0389,3.3587,.7235;1.9566,-.8413,2.0528;2.9654,-.2673,2.404;1.9862,-2.0606,1.4744;3.2627,-2.5949,1.2103;3.8216,-2.7733,2.143;3.0953,-3.5418,.6829;3.8484,-1.9154,.576; /usr/local/CompChem/Gaussian/g16/g16 Output=9_TS_COOMe_neutro.log chk=9_TS_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 1 1 12 1 14 14 12 12 12 16 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12 16 16 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 2 2 2 5 5 7 8 9 9 10 10 11 13 13 14 14 14 15 15 18 20 22 22 22 23 23 23 30 30 32 33 33 33 2 7 8 13 3 4 5 6 30 9 10 11 22 11 23 12 18 20 15 16 20 17 18 19 21 24 25 26 27 28 29 31 32 33 34 35 36 2.0338 1.4802 1.4791 1.6139 1.0938 1.0941 1.387 1.0922 1.4612 1.2759 1.2737 1.4876 1.5252 1.4904 1.5263 1.2247 1.4721 1.4757 1.3424 1.089 1.4084 1.089 1.4123 1.0136 1.014 1.3415 1.3342 1.3414 1.3399 1.3427 1.3321 1.2126 1.3499 1.4088 1.1019 1.0967 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 7 7 11 8 8 11 9 9 10 1 1 18 15 15 16 14 14 17 13 13 15 13 13 14 9 9 9 24 24 25 10 10 10 27 27 28 5 5 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 32 33 33 33 33 33 33 7 8 13 8 13 13 3 4 5 4 5 5 6 30 30 9 10 11 22 22 11 23 23 10 12 12 18 20 20 16 20 20 17 18 18 15 19 19 14 21 21 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 36 35 36 36 101.2615 98.028 100.5796 119.6628 112.5469 119.061 95.0628 91.2676 111.4179 117.0818 117.7776 117.364 121.2278 124.57 114.1711 117.7322 117.6233 124.6189 119.1357 116.2363 124.8034 119.0908 116.0897 113.361 123.2878 123.2817 116.427 125.2944 100.8104 128.5072 109.1647 121.6019 128.5314 109.2937 121.4396 105.3176 112.7499 114.7271 105.4777 112.5785 116.4117 111.8948 111.799 112.1295 106.9238 107.0279 106.7249 112.3947 111.2319 111.8123 107.267 106.9469 106.8767 125.0089 112.7315 122.2396 116.2815 111.243 106.2205 110.8943 110.1681 108.5646 109.7371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 8 8 8 13 13 13 2 8 13 2 7 13 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 7 7 22 22 7 7 7 11 11 11 8 8 23 23 8 8 8 11 11 11 1 1 20 20 1 1 18 18 16 16 20 20 15 15 16 16 14 14 17 17 5 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 30 30 32 32 32 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 30 30 30 30 9 9 10 10 11 11 11 11 22 22 22 22 22 22 11 11 11 11 23 23 23 23 23 23 18 18 18 18 20 20 20 20 15 15 15 15 20 20 20 20 18 18 18 18 32 32 33 33 33 3 4 5 3 4 5 3 4 5 9 9 9 10 10 10 18 20 18 20 18 20 6 30 6 30 6 30 31 32 31 32 11 22 11 23 10 12 10 12 24 25 26 24 25 26 9 12 9 12 27 28 29 27 28 29 15 19 15 19 14 21 14 21 17 18 17 18 13 21 13 21 13 19 13 19 33 33 34 35 36 -63.4462 179.2236 59.0554 174.0273 56.6971 -63.4711 52.3339 -64.9963 174.8355 -90.5456 15.5523 162.8735 92.6292 -15.2667 -160.4829 129.1005 -103.4234 -123.8828 3.5933 23.6548 151.1309 84.0256 -93.8261 -167.6886 14.4597 -19.258 162.8903 -174.5307 3.8657 7.4828 -174.1207 -4.2211 176.9168 3.6827 -174.7998 -6.6344 176.312 172.2575 -4.7962 117.003 -2.9063 -122.7232 -61.953 178.1377 58.3208 6.9445 -176.0016 -174.532 2.5218 -125.0929 114.6084 -4.7955 56.2945 -64.0042 176.5919 168.3943 -65.7924 29.6514 155.4648 -163.3302 68.7171 -29.6758 -157.6285 0.0148 -170.1244 170.2297 0.0906 19.4267 145.043 -169.5567 -43.9404 -19.6053 -144.1858 169.4286 44.8482 177.1326 -4.4202 64.0383 -176.0718 -56.8942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 440 A 414 A 720 440 2590.7861562941 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 33 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05951 0.00190 0.00372 0.00462 0.00564 0.00655 0.00736 0.00917 0.01070 0.01146 0.01420 0.01476 0.01586 0.01653 0.01876 0.02000 0.02211 0.02334 0.02572 0.03155 0.03414 0.03572 0.04177 0.04679 0.04749 0.05007 0.05233 0.06445 0.07637 0.07974 0.08246 0.08468 0.08629 0.09435 0.09932 0.10274 0.10414 0.10687 0.11107 0.11632 0.12251 0.12379 0.12622 0.12924 0.13425 0.14195 0.15550 0.18880 0.19103 0.19345 0.19481 0.20201 0.20707 0.20849 0.21540 0.21681 0.21865 0.22971 0.23115 0.23327 0.24106 0.24455 0.26233 0.26437 0.26817 0.26990 0.27744 0.27983 0.30819 0.31328 0.33542 0.34080 0.34795 0.35413 0.35801 0.36154 0.36815 0.37147 0.37448 0.37568 0.37680 0.38071 0.38507 0.39026 0.40135 0.40522 0.40713 0.41440 0.41724 0.44174 0.45764 0.48290 0.48376 0.48974 0.53829 0.56005 0.56206 0.58766 0.64991 0.74273 0.79789 0.88146 7.088328188e-11 -1.70585020e-08 Linear search 1 2 0.00038760 0.00000010 0.00000009 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 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 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 3.92918 2.75572 2.76103 2.99430 2.06633 2.06664 2.61286 2.06431 2.78350 2.41538 2.41461 2.82616 2.88426 2.82891 2.88534 2.30251 2.52847 2.52765 2.57212 2.05068 2.60523 2.05069 2.60691 1.92056 1.92229 2.52104 2.51721 2.52272 2.51685 2.52379 2.51684 2.28001 2.53791 2.67846 2.07437 2.07889 2.07052 1.79180 1.74018 1.73072 2.15359 1.96629 1.99032 1.69942 1.64128 1.86840 2.03719 2.05169 2.05319 2.12197 2.16677 1.99445 2.01536 2.01371 2.16302 2.08319 2.03659 2.16369 2.08234 2.03709 1.99140 2.14692 2.14280 2.23231 2.20386 1.84699 2.28223 1.85504 2.14591 2.28287 1.85486 2.14545 1.93348 2.11631 2.23238 1.93441 2.10720 2.24071 1.94030 1.93898 1.94521 1.87885 1.88359 1.87389 1.95280 1.92771 1.93731 1.88945 1.87758 1.87628 2.16273 1.96560 2.15456 2.02883 1.93149 1.93336 1.85273 1.90019 1.92102 1.92497 -1.05360 -3.10653 1.07289 3.00185 0.94892 -1.15484 0.96858 -1.08435 3.09507 -1.57420 0.35955 2.86411 1.60401 -0.35560 -2.85243 1.54364 -1.58905 -2.85571 0.29479 -0.28905 2.86145 1.48752 -1.65478 -2.90825 0.23264 -0.32951 2.81137 -3.01275 0.10332 0.12818 -3.03894 -0.08429 3.08817 0.07677 -3.05109 -0.15694 3.05211 2.95453 -0.11960 2.03450 -0.05748 -2.14648 -1.07842 3.11278 1.02378 0.16103 -3.04784 -2.99397 0.08035 -2.19306 1.98399 -0.09541 0.96128 -1.14485 3.05893 -3.13652 0.04982 -0.00239 -3.09923 3.13645 -0.04633 0.00216 3.10256 -0.00040 -3.13799 3.13723 -0.00035 -0.00113 -3.09755 3.13689 0.04047 0.00173 3.09483 -3.13625 -0.04315 3.14094 -0.02604 -0.98914 1.12013 -3.07322 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 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 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0.00020 0.00021 0.00011 0.00009 0.00011 0.00006 0.00008 -0.00007 -0.00005 -0.00039 -0.00039 -0.00037 -0.00027 -0.00026 -0.00025 -0.00011 -0.00003 -0.00002 0.00005 0.00011 0.00012 0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00004 -0.00003 0.00008 0.00008 -0.00077 -0.00080 -0.00076 3.92918 2.75572 2.76100 2.99436 2.06633 2.06664 2.61287 2.06431 2.78349 2.41538 2.41462 2.82615 2.88425 2.82890 2.88534 2.30251 2.52843 2.52761 2.57213 2.05068 2.60519 2.05069 2.60691 1.92055 1.92230 2.52104 2.51722 2.52272 2.51684 2.52381 2.51684 2.28001 2.53791 2.67846 2.07439 2.07888 2.07051 1.79183 1.74011 1.73075 2.15362 1.96621 1.99038 1.69940 1.64126 1.86839 2.03720 2.05172 2.05317 2.12195 2.16680 1.99444 2.01535 2.01371 2.16302 2.08319 2.03659 2.16369 2.08232 2.03710 1.99140 2.14691 2.14281 2.23242 2.20373 1.84701 2.28223 1.85503 2.14592 2.28287 1.85486 2.14545 1.93346 2.11637 2.23234 1.93442 2.10715 2.24075 1.94033 1.93899 1.94518 1.87884 1.88360 1.87389 1.95283 1.92769 1.93731 1.88944 1.87758 1.87628 2.16273 1.96561 2.15454 2.02881 1.93147 1.93337 1.85274 1.90017 1.92102 1.92500 -1.05389 -3.10683 1.07263 3.00155 0.94862 -1.15512 0.96822 -1.08472 3.09474 -1.57417 0.35953 2.86412 1.60406 -0.35555 -2.85236 1.54345 -1.58934 -2.85588 0.29452 -0.28920 2.86120 1.48757 -1.65471 -2.90821 0.23269 -0.32944 2.81147 -3.01268 0.10339 0.12827 -3.03884 -0.08428 3.08807 0.07669 -3.05103 -0.15697 3.05206 2.95463 -0.11953 2.03471 -0.05729 -2.14627 -1.07832 3.11287 1.02388 0.16109 -3.04776 -2.99404 0.08030 -2.19345 1.98360 -0.09578 0.96102 -1.14512 3.05869 -3.13663 0.04979 -0.00241 -3.09918 3.13656 -0.04621 0.00219 3.10260 -0.00044 -3.13800 3.13720 -0.00035 -0.00115 -3.09758 3.13688 0.04045 0.00174 3.09477 -3.13621 -0.04318 3.14102 -0.02596 -0.98991 1.11933 -3.07397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001718 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.493761e-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 1 1 1 1 2 2 2 5 5 7 8 9 9 10 10 11 13 13 14 14 14 15 15 18 20 22 22 22 23 23 23 30 30 32 33 33 33 2 7 8 13 3 4 5 6 30 9 10 11 22 11 23 12 18 20 15 16 20 17 18 19 21 24 25 26 27 28 29 31 32 33 34 35 36 2.0792 1.4583 1.4611 1.5845 1.0935 1.0936 1.3827 1.0924 1.473 1.2782 1.2778 1.4955 1.5263 1.497 1.5269 1.2184 1.338 1.3376 1.3611 1.0852 1.3786 1.0852 1.3795 1.0163 1.0172 1.3341 1.3321 1.335 1.3319 1.3355 1.3319 1.2065 1.343 1.4174 1.0977 1.1001 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 7 7 11 8 8 11 9 9 10 1 1 18 15 15 16 14 14 17 13 13 15 13 13 14 9 9 9 24 24 25 10 10 10 27 27 28 5 5 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 32 33 33 33 33 33 33 7 8 13 8 13 13 3 4 5 4 5 5 6 30 30 9 10 11 22 22 11 23 23 10 12 12 18 20 20 16 20 20 17 18 18 15 19 19 14 21 21 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 36 35 36 36 102.6626 99.7049 99.1627 123.3919 112.6601 114.0368 97.3695 94.0382 107.0515 116.7223 117.5529 117.639 121.5801 124.1465 114.2733 115.4717 115.3773 123.9317 119.358 116.6883 123.9701 119.3091 116.7164 114.0986 123.0093 122.7734 127.9019 126.2721 105.8246 130.7619 106.2862 122.9515 130.7986 106.2758 122.9252 110.78 121.2558 127.9061 110.8333 120.7336 128.3833 111.171 111.0955 111.4525 107.65 107.9219 107.366 111.8873 110.4497 110.9995 108.2574 107.5774 107.5032 123.9155 112.6204 123.447 116.2435 110.6661 110.7731 106.1536 108.8727 110.0666 110.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 7 8 8 8 13 13 13 2 8 13 2 7 13 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 7 7 22 22 7 7 7 11 11 11 8 8 23 23 8 8 8 11 11 11 1 1 20 20 1 1 18 18 16 16 20 20 15 15 16 16 14 14 17 17 5 31 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 30 30 32 32 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 30 30 30 30 9 9 10 10 11 11 11 11 22 22 22 22 22 22 11 11 11 11 23 23 23 23 23 23 18 18 18 18 20 20 20 20 15 15 15 15 20 20 20 20 18 18 18 18 32 32 33 33 3 4 5 3 4 5 3 4 5 9 9 9 10 10 10 18 20 18 20 18 20 6 30 6 30 6 30 31 32 31 32 11 22 11 23 10 12 10 12 24 25 26 24 25 26 9 12 9 12 27 28 29 27 28 29 15 19 15 19 14 21 14 21 17 18 17 18 13 21 13 21 13 19 13 19 33 33 34 35 -60.3669 -177.9912 61.4722 171.9933 54.369 -66.1676 55.4954 -62.1289 177.3345 -90.1952 20.6004 164.1013 91.9031 -20.3745 -163.432 88.4439 -91.0459 -163.6199 16.8903 -16.5611 163.9491 85.2287 -94.8117 -166.6305 13.3291 -18.8798 161.0798 -172.6179 5.9196 7.3443 -174.1182 -4.8295 176.9392 4.3984 -174.8147 -8.9922 174.873 169.2823 -6.8525 116.5684 -3.2935 -122.9845 -61.7891 178.349 58.658 9.2265 -174.6284 -171.5417 4.6034 -125.653 113.6743 -5.4665 55.0776 -65.5952 175.2641 -179.7096 2.8546 -0.1371 -177.5729 179.7054 -2.6546 0.1239 177.7638 -0.0231 -179.7936 179.7502 -0.0203 -0.0647 -177.4766 179.7306 2.3187 0.0992 177.3209 -179.6938 -2.4721 179.9626 -1.4919 -56.6736 64.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0303587999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.9548191999998 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C12H10BF6N4O3(2) 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 0 372.9548191999998 AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:1.3216,-.1869,.0576;.9176,-.747,-1.9036;1.0631,-1.823,-1.775;1.7575,-.1833,-2.3193;-.3593,-.3048,-2.1967;-.5458,.7125,-2.5482;.2988,-.9024,.8116;1.3363,1.2657,-.0992;-.7974,-.2694,.9884;.2178,1.8496,.1024;-1.0205,1.1479,.5662;-2.0991,1.7066,.6605;2.7596,-.8338,.2136;4.3875,-2.3003,.6617;4.9715,-1.1655,.1887;4.8243,-3.2368,.9931;6.0161,-.9197,.0278;3.9441,-.2845,-.0786;4.0137,.674,-.4093;3.0292,-2.0642,.6637;2.2823,-2.6753,.9854;-1.9539,-.9614,1.7047;.1015,3.3505,-.1529;-2.2525,-.3418,2.8478;-1.6493,-2.2247,1.9977;-3.0541,-.9819,.949;-.3621,4.0009,.9129;-.7212,3.5871,-1.1779;1.2862,3.8755,-.4606;-1.5704,-1.1337,-2.0711;-2.6639,-.7893,-2.4471;-1.3211,-2.3324,-1.5191;-2.4356,-3.1937,-1.361;-3.2196,-2.7076,-.766;-2.8537,-3.4742,-2.3391;-2.063,-4.0816,-.8383; 0.2118676 0.1956208 0.1418851 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= 436 436 436 436 436 MxSgAt= 36 MxSgA2= 36. 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= 436 436 436 436 436 MxSgAt= 36 MxSgA2= 36. 1 0.8032 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. 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. 10904 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 2.20D-01 1.69D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 5.04D-02 4.02D-02. 105 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 2.56D-03 1.17D-02. 105 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 5.37D-05 1.18D-03. 105 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 9.72D-07 1.71D-04. 105 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 1.56D-08 2.17D-05. 105 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 1.63D-10 1.57D-06. 97 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 1.63D-12 1.49D-07. 40 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 1.44D-14 1.50D-08. 3 vectors produced by pass 9 Test12= 6.13D-14 1.00D-09 XBig12= 1.94D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 875 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 271.132 -33.101 208.961 6.333 5.049 177.039 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 B C H H C H N N C C C O C C C H H N H N H C C F F F F F F C O O C H H H 11 13 1 1 13 1 14 14 13 13 13 17 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 13 17 17 13 1 1 1 0.04454 -0.05561 0.00551 0.00761 0.08520 -0.00682 -0.03008 -0.02689 0.01921 0.01787 -0.02531 0.06873 -0.03783 -0.00001 0.00103 -0.00021 -0.00021 0.06114 0.00056 0.03312 0.00053 -0.00688 -0.00626 0.00358 -0.00035 0.00260 0.00190 0.00409 -0.00033 -0.03295 0.03754 -0.00138 -0.00096 0.00052 0.00001 0.00056 63.88448 -62.51283 24.61023 34.02401 95.77969 -30.47627 -9.71994 -8.68929 21.59430 20.08829 -28.45110 -41.66149 -42.52568 -0.01616 1.16197 -0.91736 -0.93025 19.75303 2.48989 10.70007 2.36943 -7.72993 -7.04151 15.05124 -1.47900 10.94911 8.00207 17.18781 -1.39086 -37.03898 -22.75717 0.83360 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(Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8008 0.7993 0.7953 0.7975 0.7923 0.7957 0.7945 0.7961 0.7963 0.7964 0.7956 0.7961 0.7964 0.7966 0.7952 0.7960 0.7948 0.7962 0.7966 0.7964 0.7955 0.7947 0.7962 0.7960 0.7968 0.7964 0.7966 0.7964 0.7965 0.7964 0.7965 open 1 1 1 -1530.29798814703 -1530.29799097906 -0.000002832037 -1530.29799115027 -0.000000171205 -1530.29799115406 -0.000000003789 -1530.29799115623 -0.000000002168 -1530.29799115646 -0.000000000233 -1530.29799115656 -0.000000000097 -1530.29799115663 -0.000000000072 -1530.29799115665 -0.000000000018 -1530.29799115666 -0.000000000016 -1530.29799116 10 0.7964 1.518555140356e+03 -8.818081421523e+03 3.159674934081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572466170 LenY= 1572272129 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. 0.7964 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B C H H C H N N C C C O C C C H H N H N H C C F F F F F F C O O C H H H 11 13 1 1 13 1 14 14 13 13 13 17 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 13 17 17 13 1 1 1 0.06269 -0.05604 0.00474 0.00659 0.07929 -0.00641 -0.02297 -0.02332 0.02153 0.02066 -0.02716 0.07869 -0.02440 -0.00065 -0.00017 -0.00012 -0.00016 0.00945 -0.00049 0.00990 -0.00052 -0.00727 -0.00698 0.00376 -0.00044 0.00355 0.00235 0.00511 -0.00044 -0.03052 0.03428 -0.00178 -0.00087 0.00046 0.00047 0.00001 89.92309 -62.99839 21.19743 29.44943 89.13850 -28.66006 -7.42037 -7.53487 24.20288 23.22890 -30.53004 -47.70144 -27.43359 -0.73594 -0.18568 -0.55850 -0.69619 3.05185 -2.20953 3.19793 -2.31184 -8.17026 -7.85069 15.83054 -1.84735 14.91939 9.89835 21.50075 -1.84033 -34.31467 -20.78156 1.07785 -0.98366 2.06926 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3.29869 3.30632 3.33297 3.34114 3.35393 3.42558 3.43766 3.53541 3.54602 3.56038 3.56669 3.59137 3.65816 3.66020 3.66099 3.71340 3.72176 3.73842 3.74151 3.78784 3.79179 3.79779 3.95471 3.96536 3.98614 3.99547 2-A. 5.16395681e+00 -2.79889858e+00 3.87494027e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.1255 -7.1141 0.0985 14.9298 -112.9758 -140.0437 -149.1240 -6.9578 0.6448 -2.1900 21.0720 -5.9958 -15.0762 -6.9578 0.6448 -2.1900 201.0995 -64.9359 26.8406 11.2449 -60.5042 23.1370 4.9978 13.9434 11.0998 -19.6274 -3411.7942 -3420.7320 -1657.4365 -115.4570 -77.3954 -13.2235 -53.1569 -85.1857 -43.0569 -1134.5647 -1090.4731 -838.3913 -76.8801 77.3410 16.3384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1530.2979912 0.796445 0. 0.751077 9.179E-9 4.198E-6 12.1996942,-0.939641,-11.2600531,9.2000157,-0.1911819,1.4783991 C01 [X(C12H10B1F6N4O3)] -4.3633464 -3.9319988 0.0487648 0.000009091 0.000007643 -0.000000240 -0.000003314 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AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:-1.1786,-.5813,-.1391;-.644,-.9989,1.8263;-.5337,-2.0811,1.7148;-1.5905,-.6412,2.2413;.4951,-.265,2.1014;.4396,.7733,2.4363;-.0205,-1.0493,-.8917;-1.5328,.8297,-.0035;.8956,-.1798,-1.0877;-.5836,1.6562,-.2237;.7823,1.2569,-.6883;1.6992,2.0514,-.8005;-2.4255,-1.5498,-.2727;-3.6663,-3.3643,-.6845;-4.4977,-2.3905,-.223;-3.8729,-4.3823,-.9983;-5.57,-2.3939,-.0563;-3.7043,-1.2889,.0221;-3.995,-.3682,.3394;-2.4013,-2.8163,-.7022;-1.5337,-3.2404,-1.0217;2.1784,-.593,-1.8042;-.8213,3.1465,.0086;2.3172,.0606,-2.9589;2.1771,-1.897,-2.0759;3.2567,-.3425,-1.0582;-.529,3.87,-1.0708;-.0716,3.5861,1.0226;-2.0944,3.384,.3193;1.8662,-.7887,1.977;2.8503,-.1913,2.338;1.9021,-2.0213,1.4449;3.1867,-2.5996,1.2894;3.8315,-1.9531,.6802;3.6641,-2.7583,2.2677;3.03,-3.5586,.7831; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 102 C1[X(C12H10BF6N4O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 372.9548191999998 AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:-1.1786,-.5813,-.1391;-.644,-.9989,1.8263;-.5337,-2.0811,1.7148;-1.5905,-.6412,2.2413;.4951,-.265,2.1014;.4396,.7733,2.4363;-.0205,-1.0493,-.8917;-1.5328,.8297,-.0035;.8956,-.1798,-1.0877;-.5836,1.6562,-.2237;.7823,1.2569,-.6883;1.6992,2.0514,-.8005;-2.4255,-1.5498,-.2727;-3.6663,-3.3643,-.6845;-4.4977,-2.3905,-.223;-3.8729,-4.3823,-.9983;-5.57,-2.3939,-.0563;-3.7043,-1.2889,.0221;-3.995,-.3682,.3394;-2.4013,-2.8163,-.7022;-1.5337,-3.2404,-1.0217;2.1784,-.593,-1.8042;-.8213,3.1465,.0086;2.3172,.0606,-2.9589;2.1771,-1.897,-2.0759;3.2567,-.3425,-1.0582;-.529,3.87,-1.0708;-.0716,3.5861,1.0226;-2.0944,3.384,.3193;1.8662,-.7887,1.977;2.8503,-.1913,2.338;1.9021,-2.0213,1.4449;3.1867,-2.5996,1.2894;3.8315,-1.9531,.6802;3.6641,-2.7583,2.2677;3.03,-3.5586,.7831; 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 11 12 1 1 12 1 14 14 12 12 12 16 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12 16 16 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9_TS_COOMe_neutro.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 1 1 1 1 2 2 2 5 5 7 8 9 9 10 10 11 13 13 14 14 14 15 15 18 20 22 22 22 23 23 23 30 30 32 33 33 33 2 7 8 13 3 4 5 6 30 9 10 11 22 11 23 12 18 20 15 16 20 17 18 19 21 24 25 26 27 28 29 31 32 33 34 35 36 2.0792 1.4583 1.4611 1.5845 1.0935 1.0936 1.3827 1.0924 1.473 1.2782 1.2778 1.4955 1.5263 1.497 1.5269 1.2184 1.338 1.3376 1.3611 1.0852 1.3786 1.0852 1.3795 1.0163 1.0172 1.3341 1.3321 1.335 1.3319 1.3355 1.3319 1.2065 1.343 1.4174 1.0977 1.1001 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 7 7 11 8 8 11 9 9 10 1 1 18 15 15 16 14 14 17 13 13 15 13 13 14 9 9 9 24 24 25 10 10 10 27 27 28 5 5 31 30 32 32 32 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 18 18 18 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 32 33 33 33 33 33 33 7 8 13 8 13 13 3 4 5 4 5 5 6 30 30 9 10 11 22 22 11 23 23 10 12 12 18 20 20 16 20 20 17 18 18 15 19 19 14 21 21 24 25 26 25 26 26 27 28 29 28 29 29 31 32 32 33 34 35 36 35 36 36 102.6626 99.7049 99.1627 123.3919 112.6601 114.0368 97.3695 94.0382 107.0515 116.7223 117.5529 117.639 121.5801 124.1465 114.2733 115.4717 115.3773 123.9317 119.358 116.6883 123.9701 119.3091 116.7164 114.0986 123.0093 122.7734 127.9019 126.2721 105.8246 130.7619 106.2862 122.9515 130.7986 106.2758 122.9252 110.78 121.2558 127.9061 110.8333 120.7336 128.3833 111.171 111.0955 111.4525 107.65 107.9219 107.366 111.8873 110.4497 110.9995 108.2574 107.5774 107.5032 123.9155 112.6204 123.447 116.2435 110.6661 110.7731 106.1536 108.8727 110.0666 110.2928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 8 8 8 13 13 13 2 8 13 2 7 13 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 7 7 22 22 7 7 7 11 11 11 8 8 23 23 8 8 8 11 11 11 1 1 20 20 1 1 18 18 16 16 20 20 15 15 16 16 14 14 17 17 5 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 30 30 32 32 32 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 30 30 30 30 9 9 10 10 11 11 11 11 22 22 22 22 22 22 11 11 11 11 23 23 23 23 23 23 18 18 18 18 20 20 20 20 15 15 15 15 20 20 20 20 18 18 18 18 32 32 33 33 33 3 4 5 3 4 5 3 4 5 9 9 9 10 10 10 18 20 18 20 18 20 6 30 6 30 6 30 31 32 31 32 11 22 11 23 10 12 10 12 24 25 26 24 25 26 9 12 9 12 27 28 29 27 28 29 15 19 15 19 14 21 14 21 17 18 17 18 13 21 13 21 13 19 13 19 33 33 34 35 36 -60.3669 -177.9912 61.4722 171.9933 54.369 -66.1676 55.4954 -62.1289 177.3345 -90.1952 20.6004 164.1013 91.9031 -20.3745 -163.432 88.4439 -91.0459 -163.6199 16.8903 -16.5611 163.9491 85.2287 -94.8117 -166.6305 13.3291 -18.8798 161.0798 -172.6179 5.9196 7.3443 -174.1182 -4.8295 176.9392 4.3984 -174.8147 -8.9922 174.873 169.2823 -6.8525 116.5684 -3.2935 -122.9845 -61.7891 178.349 58.658 9.2265 -174.6284 -171.5417 4.6034 -125.653 113.6743 -5.4665 55.0776 -65.5952 175.2641 -179.7096 2.8546 -0.1371 -177.5729 179.7054 -2.6546 0.1239 177.7638 -0.0231 -179.7936 179.7502 -0.0203 -0.0647 -177.4766 179.7306 2.3187 0.0992 177.3209 -179.6938 -2.4721 179.9626 -1.4919 -56.6736 64.1788 -176.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03476 0.00178 0.00340 0.00404 0.00511 0.00610 0.00692 0.00890 0.00948 0.01031 0.01075 0.01352 0.01450 0.01731 0.01945 0.02034 0.02160 0.02232 0.02699 0.02910 0.03469 0.03522 0.04188 0.04598 0.04713 0.05029 0.05694 0.06569 0.06989 0.07191 0.08219 0.08396 0.08944 0.09757 0.10352 0.10574 0.11026 0.11103 0.11442 0.12417 0.12673 0.12856 0.12944 0.13332 0.13363 0.14407 0.16653 0.18990 0.19198 0.19393 0.19741 0.20763 0.21577 0.21824 0.22017 0.22790 0.23374 0.23559 0.24238 0.24561 0.24650 0.25304 0.25662 0.26225 0.27033 0.27749 0.28810 0.29558 0.32461 0.33979 0.34427 0.35089 0.35586 0.35949 0.36227 0.36766 0.37072 0.38490 0.38599 0.38810 0.39152 0.39323 0.39738 0.39816 0.40425 0.40582 0.41552 0.43040 0.45932 0.46966 0.47403 0.47553 0.48147 0.49572 0.53247 0.56765 0.57074 0.60293 0.63728 0.73803 0.82598 0.91524 R1 D26 D27 D15 D12 1 -0.78750 -0.18506 -0.18122 0.16370 -0.15718 D25 A8 D24 R7 A7 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00043446 0.00000011 0.00000009 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 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 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 3.92918 2.75572 2.76103 2.99430 2.06633 2.06664 2.61286 2.06431 2.78350 2.41538 2.41461 2.82616 2.88426 2.82891 2.88534 2.30251 2.52847 2.52765 2.57212 2.05068 2.60523 2.05069 2.60691 1.92056 1.92229 2.52104 2.51721 2.52272 2.51685 2.52379 2.51684 2.28001 2.53791 2.67846 2.07437 2.07889 2.07052 1.79180 1.74018 1.73072 2.15359 1.96629 1.99032 1.69942 1.64128 1.86840 2.03719 2.05169 2.05319 2.12197 2.16677 1.99445 2.01536 2.01371 2.16302 2.08319 2.03659 2.16369 2.08234 2.03709 1.99140 2.14692 2.14280 2.23231 2.20386 1.84699 2.28223 1.85504 2.14591 2.28287 1.85486 2.14545 1.93348 2.11631 2.23238 1.93441 2.10720 2.24071 1.94030 1.93898 1.94521 1.87885 1.88359 1.87389 1.95280 1.92771 1.93731 1.88945 1.87758 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0.2118676 0.1956208 0.1418851 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= 436 436 436 436 436 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1530.29799115668 -1530.29799116 1 0.7964 1.518555140612e+03 -8.818081424585e+03 3.159674936886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572466170 LenY= 1572272129 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. 0.7964 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10897 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 2.38D+02 5.95D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 5.46D+01 1.68D+00. 108 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 2.38D+00 2.35D-01. 108 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 6.07D-02 4.30D-02. 108 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 1.01D-03 2.91D-03. 108 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 1.48D-05 4.34D-04. 108 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 1.51D-07 3.51D-05. 93 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 1.30D-09 2.49D-06. 38 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 1.22D-11 2.64D-07. 3 vectors produced by pass 9 Test12= 6.13D-14 1.00D-09 XBig12= 1.03D-13 2.58D-08. 2 vectors produced by pass 10 Test12= 6.13D-14 1.00D-09 XBig12= 1.09D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 892 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.63 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1530.2979912 0.796445 0. 0.751077 2.457E-9 4.196E-6 0.2400648 0.2637032 -1530.0342879 -1530.0333437 -1530.1142945 12.1997024,-0.9396519,-11.2600505,9.2000149,-0.1911786,1.4783977 C01[X(C12H10B1F6N4O3)] -4.3633455 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Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C12H10BF6N4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.9548191999998 AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:-1.1786,-.5813,-.1391;-.644,-.9989,1.8263;-.5337,-2.0811,1.7148;-1.5905,-.6412,2.2413;.4951,-.265,2.1014;.4396,.7733,2.4363;-.0205,-1.0493,-.8917;-1.5328,.8297,-.0035;.8956,-.1798,-1.0877;-.5836,1.6562,-.2237;.7823,1.2569,-.6883;1.6992,2.0514,-.8005;-2.4255,-1.5498,-.2727;-3.6663,-3.3643,-.6845;-4.4977,-2.3905,-.223;-3.8729,-4.3823,-.9983;-5.57,-2.3939,-.0563;-3.7043,-1.2889,.0221;-3.995,-.3682,.3394;-2.4013,-2.8163,-.7022;-1.5337,-3.2404,-1.0217;2.1784,-.593,-1.8042;-.8213,3.1465,.0086;2.3172,.0606,-2.9589;2.1771,-1.897,-2.0759;3.2567,-.3425,-1.0582;-.529,3.87,-1.0708;-.0716,3.5861,1.0226;-2.0944,3.384,.3193;1.8662,-.7887,1.977;2.8503,-.1913,2.338;1.9021,-2.0213,1.4449;3.1867,-2.5996,1.2894;3.8315,-1.9531,.6802;3.6641,-2.7583,2.2677;3.03,-3.5586,.7831; chk=9_TS_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 1 1 12 1 14 14 12 12 12 16 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12 16 16 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9_TS_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1086 A 946 A 946 1496 1086 97 96 2609.5845581618 36 36 36 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 -0.0312022318 0.000000 2.079235 0.000000 2.470245 1.093455 0.000000 2.416502 1.093618 1.862012 0.000000 2.814427 1.382667 2.122760 2.123841 0.000000 3.329580 2.164957 3.100891 2.481984 1.092384 0.000000 1.458265 2.789099 2.849889 3.528021 3.136814 3.822182 0.000000 1.461076 2.735359 3.524659 2.684377 3.121095 3.137859 2.570315 0.000000 2.315908 3.396028 3.675839 4.180409 3.215272 3.678976 1.278162 2.844672 0.000000 2.316813 3.355012 4.210416 3.516829 3.203216 2.983605 2.843075 1.277757 2.511150 0.000000 2.743287 3.666953 4.318450 4.220833 3.190782 3.180301 2.450387 2.451781 1.495540 1.496992 0.000000 3.956045 4.657834 5.328241 5.227317 3.903403 3.700924 3.546831 3.545988 2.388852 2.387526 1.218434 0.000000 1.584514 2.807695 2.794806 2.800492 3.977022 4.576487 2.533304 2.555663 3.683896 3.697798 4.282566 5.500977 0.000000 3.772406 4.586241 4.149220 4.503816 5.889288 6.611913 4.323595 4.754446 5.578000 5.909365 6.414431 7.624394 2.236376 0.000000 3.781066 4.581154 4.423041 4.193340 5.903203 6.438779 4.721312 4.382680 5.892575 5.629884 6.434113 7.646258 2.236750 1.361109 0.000000 4.737691 5.463729 4.879236 5.449822 6.755758 7.548197 5.095260 5.799225 6.356750 6.919823 7.319035 8.513576 3.262631 1.085174 2.226878 0.000000 4.751487 5.454865 5.347711 4.918024 6.780307 7.235966 5.770805 5.166514 6.911583 6.426147 7.353842 8.553118 3.262970 2.227202 1.085176 2.778693 0.000000 2.627878 3.564379 3.680366 3.132466 4.796494 5.220411 3.802951 3.033825 4.860126 4.297964 5.207190 6.405612 1.338009 2.192753 1.379518 3.261791 2.169809 0.000000 2.864706 3.720008 4.099556 3.077934 4.824553 5.036460 4.216146 2.759460 5.098070 4.006574 5.149688 6.291082 2.057741 3.183287 2.158401 4.232969 2.596304 1.016317 0.000000 2.609132 3.575593 3.141721 3.748703 4.770608 5.550372 2.970951 3.812601 4.239059 4.851471 5.169797 6.365441 1.337577 1.378627 2.192186 2.169263 3.261273 2.134350 3.101334 0.000000 2.824205 3.731910 3.135634 4.172060 4.766827 5.653452 2.666028 4.195561 3.908095 5.051417 5.069616 6.205164 2.052941 2.162617 3.185231 2.603197 4.235595 3.099950 4.020038 1.017234 0.000000 3.747273 4.616432 4.685439 5.529261 4.265531 4.782449 2.424067 4.363472 1.526286 3.896900 2.572276 2.868769 4.945396 6.564566 7.092323 7.185198 8.144666 6.198826 6.538826 5.208776 4.626088 0.000000 3.747771 4.529930 5.506482 4.463572 4.213181 3.621547 4.365328 2.423636 3.900515 1.526856 2.574384 2.864746 4.970713 7.138940 6.650371 8.185942 7.297286 5.290013 4.747063 6.209418 6.508595 5.125226 0.000000 4.536957 5.726237 5.878610 6.542518 5.388187 5.756832 3.312123 4.914155 2.362215 4.294451 2.990449 3.000626 5.683549 7.259792 7.741830 7.867762 8.755436 6.853168 7.134879 5.969422 5.429469 1.334079 5.308356 0.000000 4.091805 4.898204 4.663863 5.865969 4.789819 5.523518 2.636375 5.049102 2.359540 4.865998 3.717313 4.176741 4.955383 6.183287 6.944706 6.628751 8.021361 6.273893 6.801874 4.867621 4.084806 1.332052 6.226745 2.152149 0.000000 4.535817 4.895569 5.007925 5.871186 4.197056 4.625161 3.356722 5.042445 2.366866 4.409032 2.969496 2.867575 5.861924 7.562946 8.063632 8.194854 9.117142 7.107600 7.385200 6.185455 5.598846 1.334965 5.471848 2.158232 2.148958 0.000000 4.593901 5.666819 6.570733 5.696276 5.311231 4.777739 4.948706 3.374956 4.293111 2.370925 2.948502 2.888782 5.797270 7.894727 7.460769 8.904410 8.104183 6.155562 5.653655 6.953305 7.181241 5.271234 1.331860 5.116358 6.449154 5.663625 0.000000 4.465669 4.690000 5.727965 4.654300 4.039266 3.189273 5.015366 3.284203 4.423929 2.353688 3.013525 2.968965 5.796250 8.008999 7.540648 9.057075 8.194946 6.161409 5.612160 7.028077 7.274515 5.524314 1.335534 5.829899 6.687450 5.553469 2.161484 0.000000 4.095443 4.856478 5.852401 4.488957 4.816297 4.209369 5.041995 2.635192 4.860162 2.358518 3.716871 4.173910 4.980268 7.001307 6.278117 8.075635 6.753180 4.951369 4.206134 6.291436 6.782066 6.211512 1.331853 6.422939 7.202245 6.664767 2.149201 2.151144 0.000000 3.713717 2.523441 2.738354 3.469875 1.472965 2.164683 3.443452 4.253818 3.271906 4.101511 3.530380 3.976033 4.904992 6.657730 6.921281 7.396236 7.874462 5.924684 6.100193 5.431507 5.153858 3.799165 5.155879 5.028740 4.213245 3.368250 6.060458 4.878998 5.987165 0.000000 4.745577 3.622724 3.925736 4.464576 2.368240 2.598396 4.405599 5.073201 3.944211 4.665615 3.941224 4.025605 6.041158 7.852984 8.086276 8.596392 9.026916 7.037821 7.133342 6.611628 6.309054 4.215592 5.481633 5.329667 4.779723 3.423781 6.287597 4.953460 6.427213 1.206530 0.000000 3.751385 2.770002 2.451425 3.838817 2.344146 3.306234 3.178177 4.692987 3.289033 4.742003 4.068284 4.655044 4.679732 6.110986 6.623774 6.700325 7.630415 5.830233 6.223365 4.874552 4.401645 3.559903 6.015411 4.888740 3.533693 3.304313 6.851645 5.959518 6.815854 1.343006 2.246235 0.000000 5.016972 4.186222 3.780382 5.250016 3.654393 4.498720 4.176988 5.975431 4.093302 5.883634 4.956390 5.311552 5.919348 7.172426 7.834542 7.632147 8.861812 7.128073 7.580156 5.936270 5.294652 3.822807 7.121970 5.087347 3.583062 3.257403 7.825126 6.996482 8.039623 2.344372 2.648162 1.417379 0.000000 5.258741 4.717403 4.487990 5.792733 4.000119 4.692725 4.257501 6.081741 3.858694 5.773874 4.634114 4.772328 6.341997 7.750533 8.389424 8.250912 9.440581 7.593586 7.992665 6.442426 5.774006 3.279522 6.935792 4.426226 3.215093 2.438520 7.482498 6.784801 7.983208 2.626772 2.610499 2.076567 1.097710 0.000000 5.829593 4.674394 4.287945 5.665124 4.035727 4.785198 5.145836 6.711222 5.056874 6.613511 5.758931 6.033906 6.708023 7.925757 8.541296 8.373286 9.529015 7.841907 8.251901 6.753798 6.170069 4.845265 7.751722 6.089162 4.671210 4.130789 8.524173 7.467055 8.642072 2.682614 2.693785 2.079717 1.100100 1.787853 0.000000 5.237062 4.597621 3.968763 5.655609 4.360204 5.311155 4.290376 6.379263 4.412638 6.423870 5.514211 5.979195 5.908628 6.857915 7.683870 7.176485 8.718924 7.147085 7.728271 5.679445 4.917840 4.026682 7.771118 5.254446 3.414979 3.712793 8.443144 7.792531 8.641446 3.232993 3.713305 2.018311 1.095672 1.797445 1.801885 0.000000 C12H10BF6N4O3(2) 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 0 372.9548191999998 AuxInfo=1/0/N:14,15,11,9,10,13,22,23,1,24,25,26,27,28,29,20,18,7,8,12;2,33,5,30,31,32/E:(1,2)(4,5)(7,8)(10,11,12,13,14,15)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,18.2,19.2,20.1;1.3,3.3,4.3,5.1/rA:36nBC3HHC3HN2N2C3C3C3O1C3C3C3HHNHNHCCFFFFFFC3O1OCHHH/rB:;s2;s2;s2;s5;s1;s1;s7;s8;s9s10;s11;s1;;s14;s14;s15;s13s15;s18;s13s14;s20;s9;s10;s22;s22;s22;s23;s23;s23;s5;s30;s30;s32;s33;s33;s33;/rC:1.3216,-.1869,.0576;.9176,-.747,-1.9036;1.0631,-1.823,-1.775;1.7575,-.1833,-2.3193;-.3593,-.3048,-2.1967;-.5458,.7125,-2.5482;.2988,-.9024,.8116;1.3363,1.2657,-.0992;-.7974,-.2694,.9884;.2178,1.8496,.1024;-1.0205,1.1479,.5662;-2.0991,1.7066,.6605;2.7596,-.8338,.2136;4.3875,-2.3003,.6617;4.9715,-1.1655,.1887;4.8243,-3.2368,.9931;6.0161,-.9197,.0278;3.9441,-.2845,-.0786;4.0137,.674,-.4093;3.0292,-2.0642,.6637;2.2823,-2.6753,.9854;-1.9539,-.9614,1.7047;.1015,3.3505,-.1529;-2.2525,-.3418,2.8478;-1.6493,-2.2247,1.9977;-3.0541,-.9819,.949;-.3621,4.0009,.9129;-.7212,3.5871,-1.1779;1.2862,3.8755,-.4606;-1.5704,-1.1337,-2.0711;-2.6639,-.7893,-2.4471;-1.3211,-2.3324,-1.5191;-2.4356,-3.1937,-1.361;-3.2196,-2.7076,-.766;-2.8537,-3.4742,-2.3391;-2.063,-4.0816,-.8383; 0.2118676 0.1956208 0.1418851 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= 1069 1069 1069 1069 1069 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1531.28091678230 -1531.46896201698 -0.188045234683 -1532.04669019192 -0.577728174939 -1532.04852676641 -0.001836574486 -1532.04856172311 -0.000034956707 -1532.04859173062 -0.000030007508 -1532.04859315920 -0.000001428572 -1532.04859372119 -0.000000562000 -1532.04859389263 -0.000000171436 -1532.04859400961 -0.000000116980 -1532.04859406167 -0.000000052059 -1532.04859408204 -0.000000020368 -1532.04859408606 -0.000000004021 -1532.04859408697 -0.000000000913 -1532.04859408736 -0.000000000387 -1532.04859408740 -0.000000000045 -1532.04859408746 -0.000000000056 -1532.04859409 17 0.7954 1.525833458766e+03 -8.828159060405e+03 3.160723651622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570482258 LenY= 1569301776 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. 0.7954 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 B C H H C H N N C C C O C C C H H N H N H C C F F F F F F C O O C H H H 11 13 1 1 13 1 14 14 13 13 13 17 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 13 17 17 13 1 1 1 0.03588 -0.03192 0.00494 0.00694 0.02560 -0.00627 -0.01326 -0.01346 0.00664 0.00632 -0.01718 0.02464 -0.01786 -0.00104 -0.00081 -0.00014 -0.00017 0.00417 -0.00048 0.00436 -0.00051 -0.00553 -0.00530 0.00208 -0.00037 0.00188 0.00111 0.00325 -0.00037 -0.02097 0.01053 -0.00306 -0.00069 0.00053 0.00053 0.00000 51.46707 -35.88165 22.08458 31.02457 28.77809 -28.00591 -4.28524 -4.35054 7.46176 7.10678 -19.31491 -14.93745 -20.08067 -1.16590 -0.90544 -0.61843 -0.76944 1.34666 -2.16737 1.40973 -2.27871 -6.21320 -5.95625 8.75152 -1.55883 7.93020 4.67991 13.67952 -1.57512 -23.57257 -6.38317 1.85429 -0.77065 2.34828 2.39044 0.01979 18.36473 -12.80347 7.88033 11.07034 10.26874 -9.99320 -1.52908 -1.55238 2.66254 2.53588 -6.89204 -5.33005 -7.16528 -0.41602 -0.32308 -0.22067 -0.27456 0.48052 -0.77337 0.50303 -0.81310 -2.21703 -2.12534 3.12276 -0.55623 2.82969 1.66991 4.88119 -0.56204 -8.41128 -2.27767 0.66166 -0.27499 0.83793 0.85297 0.00706 17.16757 -11.96883 7.36662 10.34868 9.59934 -9.34177 -1.42940 -1.45118 2.48898 2.37057 -6.44276 -4.98260 -6.69819 -0.38890 -0.30202 -0.20629 -0.25666 0.44920 -0.72296 0.47024 -0.76010 -2.07250 -1.98679 2.91919 -0.51997 2.64523 1.56105 4.56300 -0.52540 -7.86296 -2.12919 0.61852 -0.25706 0.78330 0.79736 0.00660 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 -0.054996 0.087211 0.008285 0.003324 -0.252919 -0.032437 0.022894 0.027448 -0.045387 -0.056503 0.029876 -0.396494 0.006680 -0.003257 -0.004202 -0.000133 0.001725 -0.032526 -0.000294 -0.035372 0.000503 -0.002119 -0.001302 0.012410 -0.002523 0.019419 -0.001252 -0.007818 0.000087 0.017685 -0.156077 -0.028252 -0.001670 -0.000034 -0.000654 -0.000898 -0.053576 0.050808 -0.007851 -0.001018 -0.185601 0.027555 0.002571 -0.001679 -0.048041 -0.059619 0.008001 -0.340829 0.006950 -0.002549 -0.003606 0.000648 -0.001009 -0.024012 0.001505 -0.020264 0.001091 0.000274 0.001834 -0.012168 0.000717 -0.010538 0.011089 0.019672 -0.000857 0.003460 -0.149211 -0.008047 0.002111 0.001065 0.001904 0.001823 0.108572 -0.138019 -0.000434 -0.002306 0.438521 0.004882 -0.025465 -0.025769 0.093428 0.116122 -0.037878 0.737323 -0.013630 0.005806 0.007809 -0.000515 -0.000716 0.056538 -0.001210 0.055636 -0.001593 0.001845 -0.000532 -0.000242 0.001806 -0.008881 -0.009837 -0.011854 0.000770 -0.021145 0.305288 0.036299 -0.000441 -0.001032 -0.001250 -0.000925 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 0.012437 -0.015455 -0.002628 -0.006526 -0.011241 -0.007728 -0.009221 -0.006920 0.028370 0.010989 -0.015386 0.082114 -0.002331 -0.000677 -0.000298 -0.001111 0.000318 0.000086 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B 11 0.1031 0.2893 0.9517 0.3366 0.8902 -0.3071 0.936 -0.352 0.0056 -0.1593 0.0664 0.0929 -21.378 8.913 12.465 -7.628 3.18 4.448 -7.131 2.973 4.158 2 C 13 0.1545 0.9811 -0.1165 0.0373 0.112 0.993 0.9873 -0.1578 -0.0192 -0.0084 -3.0E-4 0.0087 -4.47 -0.175 4.645 -1.595 -0.063 1.657 -1.491 -0.058 1.549 3 H 1 0.5179 0.6592 -0.5451 0.2325 0.5048 0.8313 0.8232 -0.5573 0.1082 -0.0082 0.0 0.0081 -4.369 0.024 4.344 -1.559 0.009 1.55 -1.457 0.008 1.449 4 H 1 0.9403 -0.3031 0.155 0.3343 0.9081 -0.2522 -0.0643 0.289 0.9552 -0.2571 -0.2475 0.5047 -34.507 -33.215 67.722 -12.313 -11.852 24.165 -11.51 -11.079 22.59 5 C 13 0.9909 0.1292 0.0375 -0.0658 0.2227 0.9727 -0.1173 0.9663 -0.2292 -0.0335 0.0035 0.0299 -17.858 1.893 15.965 -6.372 0.676 5.697 -5.957 0.632 5.325 6 H 1 -0.0761 0.4516 0.889 0.5669 0.7531 -0.334 0.8203 -0.4785 0.3133 -0.0369 0.0049 0.032 -1.423 0.188 1.235 -0.508 0.067 0.441 -0.475 0.063 0.412 7 N 14 0.0678 0.5232 0.8495 0.2962 0.8025 -0.5179 0.9527 -0.2867 0.1005 -0.0401 0.0107 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7.08600 7.08706 7.09909 7.10402 7.11243 7.16376 7.16835 7.17120 7.18327 7.19238 7.22546 7.23007 7.24149 7.24380 7.29643 7.46712 7.47333 7.48097 7.48599 7.52210 7.54302 7.54905 7.60182 7.62338 7.62756 7.70114 7.70355 7.72684 7.73510 8.39216 8.39689 8.41543 8.42331 8.42668 8.43329 8.56100 8.56788 8.59706 8.60574 8.67666 8.68514 8.79823 8.80386 8.87979 8.88493 8.89680 8.90514 8.99464 9.00496 9.05061 9.05595 9.09864 9.10515 9.10888 9.13196 9.21751 9.22227 9.26333 9.29599 15.96830 22.96572 22.98538 23.01700 23.13632 23.18109 23.30019 23.41084 23.43850 23.55241 23.60085 23.69580 23.79203 32.66135 32.78273 33.00599 33.04762 44.11485 44.19267 44.44847 57.27530 57.31076 57.41232 57.47685 57.56821 57.59480 2-A. 13.2450 -7.0831 0.0932 15.0203 -114.1160 -141.1178 -150.4060 -7.5160 0.2770 -2.2452 21.0972 -5.9045 -15.1927 -7.5160 0.2770 -2.2452 206.9610 -65.9854 28.1275 12.9847 -60.1019 24.1939 6.6701 14.9995 11.7294 -19.7111 -3434.2706 -3466.0420 -1686.6855 -123.1796 -81.0384 -27.5891 -55.1676 -89.4553 -43.0083 -1149.9904 -1104.7182 -850.3530 -80.1820 78.0113 13.2225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1532.0485941 S2=0.795404 S2-1=0. 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