Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 99 100 433 (5D, 7F) def2SVP 108 108 C1[X(C14H11BF6N3O3)] C1[X(C14H11BF6N3O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 382.96951919999987 0 2 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:2.7037,-1.3631,.6272;4.0309,-1.7445,.7448;5.0218,-.9092,.2332;4.6502,.2854,-.3797;3.3045,.607,-.4648;2.361,-.2094,.0313;6.0749,-1.1856,.3141;1.8706,-1.9512,1.0162;4.2767,-2.6859,1.2364;5.3921,.9713,-.7888;2.9317,1.5284,-.916;.8038,.1407,-.1712;.3359,-.6049,-1.6019;.4922,-1.6848,-1.4589;1.0199,-.2279,-2.3792;-1.0557,-.3124,-1.9481;-1.3149,.5912,-2.505;.0391,-.4916,.9573;.6767,1.6303,-.3458;-1.0464,.0675,1.3006;-.4092,2.1643,.0362;-1.4946,1.4164,.7835;-2.5767,1.887,1.0173;-2.2047,-1.1112,-1.5417;-3.3541,-.8176,-1.7896;-1.8601,-2.2124,-.8491;-2.93,-2.9974,-.3499;-3.5466,-2.4159,.3508;-3.5697,-3.356,-1.1695;-2.4708,-3.843,.1738;-1.9871,-.607,2.3164;-.6747,3.6626,-.2006;-.7968,4.2914,.9877;-1.8152,3.8113,-.9076;.355,4.1987,-.8897;-1.62,-1.8954,2.4831;-1.9103,.0395,3.499;-3.2557,-.5564,1.8574; /usr/local/CompChem/Gaussian/g16/g16 Output=6_p_COOMe.log chk=6_p_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 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 -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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3859 1.343 1.0915 1.3934 1.0901 1.3931 1.0918 1.3862 1.0901 1.3426 1.0915 1.6088 1.6798 1.5027 1.5052 1.1004 1.1019 1.4635 1.0926 1.4572 1.2684 1.269 1.5126 1.54 1.5152 1.54 1.2029 1.212 1.3458 1.4178 1.0998 1.0997 1.0956 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 121.2259 123.5355 115.2306 119.0062 119.4616 121.5319 119.0706 120.4649 120.4643 119.0078 121.5357 119.4561 121.2232 123.5533 115.2177 120.466 119.3223 120.086 106.2785 107.8494 108.1616 108.1245 108.4749 117.4198 106.5746 106.0225 112.1876 109.832 111.2195 110.7922 120.7614 125.0415 114.1062 116.9592 116.9894 123.6544 120.5463 115.79 123.6266 120.7059 115.6327 113.3613 123.3017 123.1668 123.9192 112.9691 123.1101 116.1743 110.7693 110.9246 106.2237 108.7298 109.7882 110.3921 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 0.0304 179.8277 -178.892 0.9053 -0.129 175.7998 178.8781 -5.1932 0.0954 179.9144 -179.6975 0.1214 -0.1238 179.6617 -179.9427 -0.1573 0.0283 179.1133 -179.7617 -0.6767 0.0991 -175.7985 -179.0581 5.0444 -85.2292 30.524 158.461 90.7153 -153.5315 -25.5945 60.9124 -56.072 -177.135 -54.6549 -171.6393 67.2977 177.0115 60.0271 -61.0359 152.3005 -93.1639 29.8912 -150.9853 94.1401 -28.7363 85.6732 -90.6506 -155.063 28.6133 -32.6024 151.0739 176.5649 -2.9752 0.0254 -179.5147 -9.2026 171.953 6.978 -175.2654 -11.5412 173.0696 167.3535 -8.0357 -13.5353 106.4648 -133.5353 167.5331 -72.4669 47.5331 12.7699 -171.8338 -165.0907 10.3056 -117.0149 122.9851 2.9851 60.9133 -59.0867 -179.0867 176.3235 -3.2209 -61.1671 59.6754 179.6603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 460 A 433 A 752 460 2731.1210750250 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00246 0.00313 0.00406 0.00677 0.00870 0.01057 0.01198 0.01253 0.01305 0.01537 0.01570 0.01992 0.02178 0.02203 0.02223 0.02232 0.02293 0.02300 0.02346 0.02361 0.02427 0.03743 0.04169 0.04865 0.05767 0.06707 0.07328 0.08698 0.09086 0.09569 0.10087 0.10499 0.10623 0.10783 0.10884 0.11146 0.13606 0.15779 0.15939 0.15985 0.16000 0.16000 0.16000 0.16001 0.16011 0.16043 0.16652 0.19741 0.20014 0.21623 0.22000 0.22004 0.22451 0.23232 0.23567 0.24505 0.24633 0.24768 0.24912 0.24950 0.24974 0.24999 0.25013 0.25050 0.25157 0.25625 0.25987 0.26259 0.28542 0.29410 0.29866 0.30663 0.31149 0.31587 0.33347 0.33523 0.33637 0.33720 0.34177 0.34538 0.34611 0.34631 0.34648 0.34802 0.34803 0.35715 0.37176 0.38743 0.40898 0.42725 0.43420 0.44065 0.47081 0.48021 0.51252 0.54237 0.54862 0.54933 0.55034 0.55376 0.55855 0.56007 0.59082 0.71621 0.77626 0.98805 1.03286 -9.75641195e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.61932 2.53700 2.06349 2.63323 2.05998 2.63270 2.06320 2.62005 2.06002 2.53621 2.06336 3.04355 3.16055 2.83840 2.84254 2.07925 2.08305 2.76859 2.06491 2.75153 2.38526 2.38575 2.85921 2.88739 2.86220 2.88956 2.27692 2.29024 2.54618 2.67557 2.07580 2.07893 2.07096 2.51019 2.52100 2.52200 2.51977 2.51830 2.51154 2.11462 2.16037 2.00801 2.07685 2.08550 2.12083 2.07871 2.10222 2.10224 2.07682 2.12092 2.08544 2.11462 2.15978 2.00864 2.10473 2.08121 2.09516 1.85697 1.87734 1.88315 1.90075 1.89281 2.04423 1.86911 1.85286 1.95373 1.91483 1.93721 1.93315 2.11030 2.17613 1.99554 2.04650 2.04653 2.15485 2.09519 2.03284 2.15468 2.09484 2.03357 1.97624 2.15474 2.15018 2.16822 1.96859 2.14637 2.02753 1.93287 1.93644 1.85331 1.89726 1.91990 1.92407 1.93947 1.93875 1.93359 1.88353 1.88069 1.88555 1.93995 1.92973 1.93678 1.89075 1.88150 1.88317 0.00101 3.13858 -3.11911 0.01846 -0.00478 3.06751 3.11711 -0.09378 0.00300 3.14048 -3.13449 0.00299 -0.00331 3.13417 -3.14079 -0.00331 -0.00038 3.12240 -3.13795 -0.01516 0.00446 -3.06728 -3.11986 0.09158 -1.49688 0.53776 2.75804 1.57581 -2.67274 -0.45246 1.01494 -1.02991 -3.14126 -1.00398 -3.04882 1.12302 3.03672 0.99187 -1.11948 2.63632 -1.64111 0.51361 -2.61945 1.65901 -0.49977 1.46111 -1.62452 -2.73463 0.46292 -0.60308 2.59448 3.13431 -0.01149 0.04541 -3.10039 -0.13736 3.03159 0.11082 -3.04608 -0.23389 2.97416 2.88125 -0.19389 0.01533 2.11252 -2.07485 -3.10077 -1.00358 1.09224 0.24849 -2.95936 -2.87830 0.19704 -2.19361 1.98900 -0.09998 0.93371 -1.16687 3.02734 3.11130 -0.03444 -1.01992 1.08864 -3.10374 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -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 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 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-0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00014 -0.00005 -0.00010 0.00029 0.00007 -0.00009 0.00008 -0.00015 0.00023 -0.00000 -0.00014 -0.00001 -0.00006 0.00007 -0.00001 0.00002 0.00004 0.00003 -0.00006 0.00002 0.00004 -0.00004 -0.00001 -0.00006 0.00008 -0.00001 -0.00002 -0.00002 0.00004 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00017 -0.00003 -0.00009 -0.00003 0.00003 0.00007 0.00003 -0.00002 -0.00003 -0.00008 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00005 0.00004 -0.00001 -0.00023 0.00001 -0.00019 -0.00019 0.00005 -0.00015 0.00002 0.00006 0.00003 0.00001 0.00005 0.00002 -0.00013 -0.00010 -0.00012 -0.00020 -0.00025 0.00002 0.00015 0.00032 -0.00006 -0.00023 -0.00025 -0.00008 -0.00009 -0.00019 -0.00021 -0.00004 0.00001 -0.00005 -0.00000 -0.00004 0.00010 0.00009 0.00011 0.00005 -0.00002 -0.00008 -0.00015 -0.00002 -0.00008 0.00000 0.00011 0.00005 0.00013 -0.00008 -0.00000 -0.00009 -0.00002 0.00012 0.00008 0.00012 0.00013 0.00009 0.00013 0.00026 0.00031 0.00036 0.00039 0.00035 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00012 -0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 0.00003 0.00001 0.00002 -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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00014 -0.00008 0.00000 0.00003 -0.00006 -0.00005 0.00001 0.00003 0.00004 -0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00008 -0.00003 -0.00008 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00000 -0.00003 -0.00008 0.00006 0.00003 -0.00006 0.00008 0.00005 -0.00009 -0.00009 -0.00007 -0.00013 -0.00012 -0.00010 -0.00017 -0.00016 -0.00014 -0.00019 -0.00014 -0.00014 0.00012 0.00018 0.00007 0.00005 0.00007 0.00007 0.00009 0.00013 0.00015 -0.00036 -0.00037 -0.00034 -0.00035 0.00007 0.00032 0.00007 0.00003 0.00005 0.00016 -0.00019 -0.00008 0.00014 0.00010 0.00019 0.00037 0.00033 0.00042 -0.00013 -0.00024 -0.00009 -0.00021 0.00005 0.00003 0.00004 0.00001 -0.00000 0.00001 -0.00003 -0.00004 0.00081 0.00079 0.00075 2.61931 2.53701 2.06349 2.63323 2.05998 2.63270 2.06320 2.62005 2.06002 2.53621 2.06336 3.04349 3.16067 2.83837 2.84256 2.07925 2.08304 2.76857 2.06491 2.75151 2.38526 2.38576 2.85923 2.88742 2.86218 2.88958 2.27693 2.29025 2.54619 2.67555 2.07579 2.07894 2.07096 2.51021 2.52104 2.52198 2.51980 2.51831 2.51155 2.11462 2.16038 2.00800 2.07685 2.08550 2.12082 2.07871 2.10222 2.10224 2.07682 2.12092 2.08544 2.11462 2.15979 2.00863 2.10473 2.08122 2.09516 1.85696 1.87732 1.88313 1.90089 1.89272 2.04423 1.86913 1.85280 1.95368 1.91484 1.93725 1.93319 2.11030 2.17615 1.99552 2.04655 2.04654 2.15484 2.09519 2.03284 2.15469 2.09484 2.03356 1.97625 2.15474 2.15017 2.16821 1.96860 2.14637 2.02753 1.93290 1.93644 1.85331 1.89723 1.91993 1.92404 1.93946 1.93876 1.93366 1.88350 1.88061 1.88558 1.93996 1.92977 1.93682 1.89073 1.88147 1.88312 0.00102 3.13860 -3.11910 0.01848 -0.00479 3.06753 3.11711 -0.09376 0.00299 3.14047 -3.13450 0.00298 -0.00331 3.13416 -3.14079 -0.00332 -0.00036 3.12241 -3.13792 -0.01515 0.00445 -3.06731 -3.11986 0.09156 -1.49696 0.53782 2.75807 1.57575 -2.67265 -0.45241 1.01484 -1.03000 -3.14132 -1.00410 -3.04894 1.12291 3.03655 0.99171 -1.11962 2.63613 -1.64126 0.51348 -2.61933 1.65919 -0.49970 1.46116 -1.62445 -2.73456 0.46301 -0.60295 2.59463 3.13395 -0.01185 0.04507 -3.10073 -0.13729 3.03190 0.11089 -3.04604 -0.23384 2.97432 2.88106 -0.19397 0.01547 2.11262 -2.07465 -3.10040 -1.00325 1.09266 0.24836 -2.95961 -2.87839 0.19683 -2.19356 1.98903 -0.09994 0.93372 -1.16687 3.02734 3.11126 -0.03448 -1.01911 1.08943 -3.10299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001706 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.469306e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3861 1.3425 1.092 1.3934 1.0901 1.3932 1.0918 1.3865 1.0901 1.3421 1.0919 1.6106 1.6725 1.502 1.5042 1.1003 1.1023 1.4651 1.0927 1.456 1.2622 1.2625 1.513 1.5279 1.5146 1.5291 1.2049 1.2119 1.3474 1.4159 1.0985 1.1001 1.0959 1.3283 1.3341 1.3346 1.3334 1.3326 1.329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 121.159 123.7804 115.0503 118.9947 119.4904 121.5145 119.1015 120.4485 120.4496 118.9929 121.5196 119.4871 121.1589 123.7465 115.0867 120.5923 119.2447 120.0436 106.3964 107.5639 107.8966 108.9051 108.4499 117.1258 107.0919 106.1609 111.9407 109.7116 110.9942 110.7612 120.9114 124.6833 114.3359 117.2561 117.2577 123.4636 120.0458 116.4733 123.4541 120.0254 116.515 113.2304 123.4575 123.1961 124.2296 112.7919 122.978 116.1688 110.7452 110.9496 106.1866 108.7049 110.002 110.2413 111.1234 111.0822 110.7865 107.9185 107.7557 108.0342 111.1508 110.5653 110.9696 108.3318 107.8017 107.8975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 0.0577 179.8275 -178.712 1.0578 -0.2741 175.7555 178.5971 -5.3733 0.1721 179.9365 -179.5929 0.1715 -0.1895 179.5749 -179.9539 -0.1894 -0.0217 178.9006 -179.791 -0.8687 0.2558 -175.7421 -178.7547 5.2473 -85.7647 30.8115 158.0239 90.2872 -153.1367 -25.9243 58.1517 -59.0094 -179.9807 -57.5236 -174.6847 64.3441 173.9912 56.83 -64.1412 151.0501 -94.0289 29.428 -150.0834 95.0541 -28.6346 83.7155 -93.0781 -156.6829 26.5235 -34.5537 148.6528 179.5828 -0.6581 2.6018 -177.639 -7.8703 173.697 6.3497 -174.5273 -13.4009 170.4067 165.0834 -11.109 0.8781 121.0386 -118.8799 -177.6611 -57.5007 62.5808 14.2372 -169.559 -164.9142 11.2896 -125.6846 113.9612 -5.7287 53.4976 -66.8566 173.4536 178.2643 -1.9731 -58.4371 62.3745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330588345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 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AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-2.8847,-1.745,-.5501;-4.1879,-2.1592,-.7765;-5.2355,-1.2963,-.4608;-4.9433,-.0416,.0696;-3.6176,.3105,.2716;-2.6204,-.5342,-.0339;-6.271,-1.5978,-.6304;-2.006,-2.3485,-.7869;-4.3712,-3.1471,-1.1994;-5.7315,.6671,.3242;-3.3003,1.2781,.6657;-1.0965,-.1394,.3062;-.7903,-.7208,1.8443;-.9702,-1.806,1.8215;-1.5251,-.2358,2.5075;.577,-.4244,2.2793;.8286,.5434,2.7196;-.2126,-.8599,-.6713;-1.0038,1.3616,.3375;.886,-.3141,-.9685;.1007,1.8796,.0124;1.2684,1.0832,-.5319;2.3735,1.5431,-.6695;1.7115,-1.3223,2.1156;2.841,-1.0656,2.4722;1.3755,-2.4855,1.5243;2.4337,-3.3978,1.2951;3.2107,-2.9424,.6663;2.8899,-3.7175,2.2437;1.9899,-4.257,.7794;1.8971,-1.0554,-1.8419;.3051,3.3895,.1414;.7094,3.9206,-1.0129;1.221,3.6601,1.0708;-.8249,3.9941,.4933;1.4344,-2.2468,-2.2037;2.169,-.3665,-2.9514;3.0419,-1.2463,-1.1831; 0.2037409 0.1745495 0.1306052 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= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. 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= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. 1 0.7605 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00195 -0.00138 0.00178 -0.00134 0.00211 -0.00769 -0.00014 -0.00011 0.00006 0.00006 -0.00011 0.05640 -0.04008 0.00590 0.00763 0.14777 -0.01140 -0.00609 -0.00442 0.00470 0.00339 -0.00338 0.01430 -0.05301 0.06088 -0.00293 -0.00175 0.00094 0.00081 0.00002 -0.00106 -0.00073 0.00005 0.00051 -0.00002 -0.00005 0.00046 0.00020 2.18898 -1.55354 1.99634 -1.50544 2.37296 -2.48570 -0.62378 -0.51186 0.28621 0.28645 -0.48104 80.89869 -45.06047 26.35254 34.12266 166.12365 -50.97513 -1.96740 -1.42843 5.28897 3.81057 -3.80213 -8.67040 -59.58989 -36.90300 1.77748 -1.96224 4.21618 3.61784 0.09077 -1.19505 -0.82330 0.20476 2.16225 -0.07738 -0.19155 1.92199 0.85869 0.78108 -0.55434 0.71234 -0.53718 0.84673 -0.88696 -0.22258 -0.18264 0.10213 0.10221 -0.17165 28.86666 -16.07870 9.40324 12.17581 59.27705 -18.18920 -0.70202 -0.50970 1.88724 1.35970 -1.35669 -3.09381 -21.26315 -13.16791 0.63425 -0.70018 1.50444 1.29094 0.03239 -0.42642 -0.29377 0.07306 0.77155 -0.02761 -0.06835 0.68582 0.30640 0.73016 -0.51821 0.66591 -0.50216 0.79154 -0.82914 -0.20807 -0.17074 0.09547 0.09555 -0.16046 26.98490 -15.03055 8.79026 11.38209 55.41289 -17.00347 -0.65625 -0.47647 1.76421 1.27107 -1.26825 -2.89213 -19.87705 -12.30952 0.59290 -0.65453 1.40637 1.20678 0.03028 -0.39863 -0.27462 0.06830 0.72125 -0.02581 -0.06389 0.64111 0.28643 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 -0.003437 0.003252 -0.004032 0.003498 -0.002541 0.007920 0.001090 0.000068 0.000633 0.000857 0.001554 -0.020132 0.009724 0.004194 0.012923 -0.397999 -0.051184 0.009534 0.006300 -0.005355 -0.004921 0.007813 -0.065750 0.035906 -0.322027 -0.042480 -0.002417 -0.000264 -0.000708 -0.001211 -0.001276 -0.001311 -0.000614 -0.001705 -0.000859 -0.001314 -0.000159 0.001111 -0.003835 0.000839 -0.003747 0.000808 -0.004152 0.003446 -0.000804 -0.000165 -0.000370 -0.000404 -0.000534 -0.018183 -0.007189 0.001101 -0.005238 -0.216610 0.044612 -0.013980 -0.014856 -0.008342 -0.001863 0.001598 -0.055850 0.004895 -0.170460 -0.010884 0.002432 0.000760 0.003121 0.002242 -0.001237 0.001922 0.001083 0.004118 0.001772 -0.000226 -0.002125 -0.002254 0.007272 -0.004091 0.007779 -0.004306 0.006693 -0.011365 -0.000286 0.000097 -0.000263 -0.000453 -0.001021 0.038315 -0.002535 -0.005295 -0.007685 0.614609 0.006573 0.004446 0.008556 0.013697 0.006785 -0.009412 0.121599 -0.040801 0.492487 0.053365 -0.000015 -0.000495 -0.002414 -0.001031 0.002513 -0.000610 -0.000469 -0.002413 -0.000914 0.001540 0.002284 0.001143 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 0.001534 0.000272 0.000477 -0.000090 0.000356 0.000506 0.000501 0.000919 0.000383 -0.000008 -0.001406 -0.004653 0.007701 0.008759 -0.002094 0.090266 0.020652 0.003809 -0.004278 -0.005336 -0.000846 0.004287 -0.017601 -0.013607 0.059541 -0.001914 -0.001411 -0.002040 -0.002533 -0.001092 -0.000268 -0.000426 0.000720 0.002253 -0.000984 -0.000264 -0.000572 -0.000260 0.000311 0.001147 0.000136 0.001083 -0.000416 0.000169 0.000451 0.001595 0.000499 0.000413 0.001051 0.016204 -0.000294 0.003184 -0.000920 -0.200442 0.000005 0.017550 0.023379 0.009006 0.006036 -0.005608 0.051745 0.010156 -0.128481 -0.009776 -0.000925 -0.001750 0.000183 -0.000392 -0.000919 0.000099 -0.000084 -0.000407 0.000151 -0.000452 -0.002466 -0.003275 -0.004357 0.002685 -0.004956 0.002414 -0.005181 0.006412 -0.000127 0.001362 0.000260 -0.000008 -0.000163 -0.023143 -0.003153 0.004234 0.000180 -0.472472 0.023931 0.012193 -0.001477 -0.006478 -0.004366 0.001171 -0.070172 0.023634 -0.382696 -0.042438 0.001183 0.002489 0.000498 0.001583 0.000970 -0.001881 -0.001427 -0.001329 -0.000919 0.001672 0.000837 0.000560 -0.4887 0.8268 0.2785 0.8723 0.4568 0.1746 -0.0171 -0.3283 0.9444 -0.0062 -0.0026 0.0088 -0.833 -0.345 1.178 -0.297 -0.123 0.42 -0.278 -0.115 0.393 1 C 13 -0.1093 -0.3903 0.9142 -0.3923 0.862 0.3211 0.9133 0.3235 0.2473 -0.0054 0.0017 0.0037 -0.721 0.23 0.491 -0.257 0.082 0.175 -0.241 0.077 0.164 2 C 13 -0.2799 0.9004 0.3332 0.96 0.2615 0.0999 -0.0028 -0.3478 0.9376 -0.0057 -0.0039 0.0096 -0.769 -0.522 1.291 -0.274 -0.186 0.46 -0.256 -0.174 0.43 3 C 13 -0.1164 -0.3621 0.9248 -0.1612 0.9257 0.3422 0.98 0.1092 0.1661 -0.0054 0.0017 0.0037 -0.723 0.23 0.493 -0.258 0.082 0.176 -0.241 0.077 0.164 4 C 13 -0.0477 0.9277 0.3702 0.9978 0.0273 0.0602 -0.0457 -0.3722 0.927 -0.0062 -0.0026 0.0088 -0.837 -0.343 1.18 -0.299 -0.122 0.421 -0.279 -0.114 0.394 5 C 13 8.0E-4 -0.3493 0.937 -0.2343 0.9109 0.3398 0.9722 0.2198 0.0811 -0.0138 0.0057 0.008 -0.531 0.22 0.31 -0.189 0.079 0.111 -0.177 0.073 0.104 6 N 14 -0.286 0.8978 0.3349 -0.154 -0.3881 0.9087 0.9458 0.2083 0.2493 -0.001 -3.0E-4 0.0013 -0.539 -0.164 0.704 -0.192 -0.059 0.251 -0.18 -0.055 0.235 7 H 1 -0.504 -0.394 0.7686 -0.6393 0.7686 -0.0252 0.5808 0.504 0.6392 -0.0016 -0.001 0.0026 -0.879 -0.52 1.398 -0.314 -0.185 0.499 -0.293 -0.173 0.466 8 H 1 0.0382 0.7454 -0.6655 -0.5096 0.5874 0.6287 0.8595 0.3151 0.4023 -6.0E-4 -4.0E-4 0.001 -0.311 -0.226 0.537 -0.111 -0.081 0.192 -0.104 -0.075 0.179 9 H 1 -0.2775 0.0296 0.9603 0.0151 0.9995 -0.0265 0.9606 -0.0072 0.2778 -6.0E-4 -4.0E-4 0.001 -0.305 -0.216 0.521 -0.109 -0.077 0.186 -0.102 -0.072 0.174 10 H 1 -0.4696 -0.5136 0.7181 0.1541 0.7532 0.6395 0.8693 -0.4109 0.2746 -0.0016 -0.001 0.0026 -0.849 -0.512 1.361 -0.303 -0.183 0.486 -0.283 -0.171 0.454 11 H 1 -0.3489 0.8524 0.3895 0.9081 0.4102 -0.0842 0.2315 -0.3243 0.9172 -0.0269 -0.0237 0.0506 -4.598 -4.064 8.661 -1.641 -1.45 3.091 -1.534 -1.356 2.889 12 B 11 -0.3249 0.8913 0.3163 0.2005 -0.262 0.944 0.9243 0.3701 -0.0936 -0.0111 -0.0017 0.0128 -1.492 -0.231 1.723 -0.532 -0.082 0.615 -0.498 -0.077 0.575 13 C 13 0.249 -0.6108 0.7516 0.6409 -0.478 -0.6007 0.7261 0.6313 0.2724 -0.0077 -0.0053 0.013 -4.098 -2.84 6.938 -1.462 -1.013 2.476 -1.367 -0.947 2.314 14 H 1 0.0406 -0.0378 0.9985 0.1147 0.9929 0.033 0.9926 -0.1131 -0.0447 -0.0077 -0.0055 0.0132 -4.124 -2.92 7.044 -1.472 -1.042 2.514 -1.376 -0.974 2.35 15 H 1 0.9837 -0.0199 0.1787 -0.0547 0.9137 0.4027 -0.1713 -0.4059 0.8977 -0.4362 -0.4302 0.8665 -58.539 -57.734 116.272 -20.888 -20.601 41.489 -19.526 -19.258 38.784 16 C 13 0.9719 -0.2198 0.0842 -0.1651 -0.3817 0.9094 0.1678 0.8978 0.4073 -0.0559 -0.0035 0.0593 -29.802 -1.853 31.655 -10.634 -0.661 11.295 -9.941 -0.618 10.559 17 H 1 0.2052 0.8197 -0.5348 0.6842 -0.5108 -0.5204 0.6998 0.2591 0.6657 -0.021 -0.0067 0.0276 -0.809 -0.257 1.066 -0.289 -0.092 0.38 -0.27 -0.086 0.356 18 N 14 0.5932 0.637 -0.4923 -0.4148 0.7659 0.4912 0.69 -0.0872 0.7185 -0.0177 -0.0135 0.0312 -0.683 -0.52 1.203 -0.244 -0.186 0.429 -0.228 -0.174 0.401 19 N 14 0.6191 0.7851 -0.0188 0.6882 -0.5539 -0.4685 0.3782 -0.2771 0.8833 -0.0124 -0.0072 0.0196 -1.663 -0.965 2.628 -0.594 -0.344 0.938 -0.555 -0.322 0.877 20 C 13 0.8832 -0.1931 -0.4275 0.3083 0.9258 0.2189 0.3535 -0.3251 0.8771 -0.0077 -0.0032 0.0108 -1.028 -0.426 1.454 -0.367 -0.152 0.519 -0.343 -0.142 0.485 21 C 13 0.3114 -0.185 0.9321 -0.3126 0.9063 0.2843 0.8974 0.38 -0.2244 -0.0115 5.0E-4 0.011 -1.546 0.065 1.48 -0.552 0.023 0.528 -0.516 0.022 0.494 22 C 13 -0.2542 0.8915 0.3749 0.9379 0.3218 -0.1294 0.236 -0.3188 0.918 -0.0803 -0.0789 0.1593 5.813 5.711 -11.525 2.074 2.038 -4.112 1.939 1.905 -3.844 23 O 17 -0.1641 -0.4041 0.8999 0.3005 0.8484 0.4358 0.9396 -0.3419 0.0178 -0.0533 0.0122 0.0411 -7.148 1.639 5.509 -2.551 0.585 1.966 -2.384 0.547 1.837 24 C 13 -0.2091 0.9012 0.3795 0.968 0.1356 0.2113 -0.139 -0.4116 0.9007 -0.3454 -0.3417 0.6872 24.996 24.727 -49.723 8.919 8.823 -17.743 8.338 8.248 -16.586 25 O 17 0.9127 0.3351 0.2337 -0.403 0.8327 0.3798 -0.0673 -0.4408 0.8951 -0.0457 -0.0293 0.075 3.306 2.121 -5.427 1.18 0.757 -1.936 1.103 0.708 -1.81 26 O 17 0.9542 0.2024 0.2205 -0.1172 -0.4252 0.8975 -0.2754 0.8822 0.3819 -0.0029 -5.0E-4 0.0034 -0.393 -0.061 0.454 -0.14 -0.022 0.162 -0.131 -0.02 0.152 27 C 13 0.1566 -0.5406 0.8266 0.8467 0.5044 0.1694 -0.5085 0.6733 0.5367 -0.0025 -0.0018 0.0043 -1.31 -0.976 2.286 -0.467 -0.348 0.816 -0.437 -0.326 0.763 28 H 1 -0.42 -0.2593 0.8697 0.7926 0.3619 0.4907 -0.442 0.8954 0.0535 -0.0027 -0.0018 0.0044 -1.414 -0.934 2.348 -0.505 -0.333 0.838 -0.472 -0.312 0.783 29 H 1 -0.2485 -0.421 0.8724 0.9345 0.1328 0.3303 -0.2549 0.8973 0.3604 -0.0017 -0.0015 0.0032 -0.898 -0.803 1.701 -0.321 -0.286 0.607 -0.3 -0.268 0.567 30 H 1 0.7585 0.6515 0.016 -0.6134 0.7221 -0.3199 -0.22 0.2328 0.9473 -0.0015 -0.0014 0.003 -0.205 -0.193 0.398 -0.073 -0.069 0.142 -0.068 -0.064 0.133 31 C 13 0.3483 0.4686 0.8118 0.9322 -0.0824 -0.3524 -0.0982 0.8796 -0.4655 -0.0017 -0.0013 0.003 -0.222 -0.176 0.398 -0.079 -0.063 0.142 -0.074 -0.059 0.133 32 C 13 -0.3887 0.5348 0.7502 0.8897 0.0063 0.4565 0.2394 0.8449 -0.4783 -0.0014 -7.0E-4 0.0021 -0.724 -0.327 1.052 -0.258 -0.117 0.375 -0.242 -0.109 0.351 33 F 19 -0.1417 0.2351 0.9616 0.9378 -0.2792 0.2064 0.317 0.931 -0.1809 -0.0027 -0.0025 0.0051 -1.345 -1.238 2.583 -0.48 -0.442 0.922 -0.449 -0.413 0.862 34 F 19 0.6311 0.3984 0.6656 0.7182 0.024 -0.6954 -0.2931 0.9169 -0.271 -0.0013 -0.001 0.0024 -0.663 -0.521 1.184 -0.237 -0.186 0.423 -0.221 -0.174 0.395 35 F 19 0.9902 0.0286 0.1366 0.0455 0.8588 -0.5103 -0.1319 0.5115 0.8491 -0.0014 -0.0012 0.0026 -0.695 -0.62 1.315 -0.248 -0.221 0.469 -0.232 -0.207 0.439 36 F 19 0.1473 0.984 -0.1005 0.8405 -0.071 0.5371 -0.5213 0.1636 0.8375 -0.0023 -0.0017 0.004 -1.153 -0.847 2.0 -0.412 -0.302 0.714 -0.385 -0.282 0.667 37 F 19 -4.74321156e+00 -1.75817049e+00 -1.52212181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 6 8 6 8 8 6 1 1 1 6 6 9 9 9 9 9 9 -0.000155031 0.000232020 -0.000120001 0.000188535 0.000091426 -0.000050820 0.000052793 -0.000021178 0.000020932 0.000109221 -0.000152900 0.000090534 -0.000275844 -0.000113688 0.000045739 0.000749346 -0.000201818 0.000038999 0.000027708 -0.000013937 -0.000003265 -0.000419762 0.000162245 0.000045965 0.000022131 -0.000000486 -0.000002179 0.000022586 -0.000012356 -0.000004407 -0.000502362 0.000210081 0.000096470 -0.001812577 0.000583964 -0.000345981 0.001016915 0.000154876 0.000936577 -0.000043370 -0.000123184 -0.000201672 -0.000047229 -0.000091395 -0.000268115 -0.000420326 -0.000433172 -0.000001794 -0.000073392 0.000163466 0.000348864 -0.008321945 0.003933370 0.002664102 -0.008162416 0.004128030 0.002742199 0.002109818 -0.006044070 -0.001063777 0.005465600 0.000439411 -0.002961142 0.004734316 -0.000842683 0.000384541 -0.001742663 0.003422535 0.000681012 0.000659840 0.001501757 0.000049457 -0.000566595 -0.000452445 -0.000232258 -0.000707057 -0.001010210 0.000594450 -0.000058532 0.000027241 -0.000216560 0.000414649 -0.000414515 -0.001156656 0.000026486 -0.000043673 -0.000080188 0.000190266 0.000034307 -0.000092453 0.008953731 0.002619563 -0.008555274 0.002979322 -0.009438393 -0.002157977 0.001154399 -0.001249258 -0.019313997 0.019325902 0.006352461 0.009038190 -0.020587341 -0.000269479 0.011615016 -0.012768522 0.019147112 0.004237439 -0.006826222 -0.013479014 -0.011502260 0.015287621 -0.008796011 0.014700291 0.020587341 0.005497682 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7601 0.7604 0.7599 0.7598 0.7600 0.7600 0.7599 0.7601 0.7601 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 open 1 1 1 -1552.35292255789 -1552.35292419143 -0.000001633536 -1552.35292429550 -0.000000104070 -1552.35292430036 -0.000000004864 -1552.35292430292 -0.000000002562 -1552.35292430326 -0.000000000333 -1552.35292430336 -0.000000000102 -1552.35292430339 -0.000000000037 -1552.35292430342 -0.000000000026 -1552.35292430 9 0.7602 1.540255534886e+03 -9.099740627126e+03 3.281192282152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 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. 0.7602 (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 37 38 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00187 -0.00134 0.00172 -0.00129 0.00208 -0.00735 -0.00014 -0.00011 0.00006 0.00006 -0.00010 0.05614 -0.03921 0.00525 0.00831 0.14865 -0.01145 -0.00526 -0.00496 0.00407 0.00332 -0.00326 0.01397 -0.05319 0.06091 -0.00291 -0.00168 0.00086 0.00089 0.00002 -0.00086 -0.00075 0.00003 0.00062 -0.00004 -0.00005 0.00017 0.00035 2.10458 -1.51163 1.93710 -1.44906 2.33886 -2.37397 -0.60527 -0.49322 0.27895 0.27799 -0.45189 80.52427 -44.08000 23.47289 37.12372 167.10564 -51.19645 -1.69830 -1.60415 4.57079 3.72930 -3.66617 -8.46581 -59.80018 -36.92497 1.76578 -1.89267 3.84720 3.96351 0.08105 -0.96132 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0.68922 0.70339 0.70792 0.72731 0.73335 0.73829 0.74163 0.74456 0.74750 0.75172 0.76006 0.76394 0.77053 0.77154 0.77556 0.77841 0.78637 0.79019 0.79456 0.80855 0.81308 0.82054 0.83135 0.85213 0.86188 0.87440 0.87984 0.89317 0.91813 0.93105 0.95547 0.95892 0.98808 0.99070 1.00236 1.01334 1.02905 1.06138 1.06635 1.09488 1.10748 1.12102 1.12866 1.13866 1.14717 1.16211 1.17191 1.18350 1.18849 1.19145 1.19745 1.21042 1.21736 1.21859 1.22128 1.23484 1.23805 1.24847 1.26236 1.26839 1.27011 1.27588 1.28949 1.29171 1.31056 1.32007 1.33771 1.35086 1.36721 1.37038 1.37428 1.38832 1.40232 1.41725 1.42536 1.42748 1.43568 1.44247 1.44748 1.45134 1.47578 1.48054 1.49449 1.50293 1.51732 1.53240 1.54222 1.55889 1.57086 1.58153 1.59286 1.60294 1.60497 1.61487 1.62365 1.64211 1.64790 1.66624 1.67154 1.68783 1.69368 1.69474 1.71264 1.72012 1.72413 1.74547 1.76320 1.76828 1.77724 1.77919 1.79026 1.79825 1.80137 1.80550 1.82515 1.83292 1.84347 1.84610 1.85824 1.86523 1.87425 1.88387 1.88831 1.90361 1.92986 1.94229 1.94512 1.95131 1.95972 1.96624 1.97113 1.97585 1.99072 2.00372 2.00663 2.00765 2.01615 2.01898 2.02484 2.03801 2.04509 2.04747 2.05394 2.07428 2.08713 2.09874 2.11361 2.12174 2.14024 2.14936 2.16241 2.16568 2.17164 2.18833 2.20590 2.23181 2.23857 2.25625 2.26670 2.30320 2.31564 2.33283 2.34203 2.36013 2.36956 2.37334 2.39475 2.41729 2.43234 2.43753 2.46241 2.46672 2.47743 2.48403 2.50770 2.53473 2.54538 2.56543 2.57364 2.59830 2.60878 2.64838 2.67566 2.68742 2.72845 2.74190 2.74396 2.74674 2.74942 2.75233 2.75922 2.77699 2.79048 2.79842 2.80998 2.82577 2.83543 2.84952 2.88439 2.90739 2.92412 2.94649 2.97452 2.99895 3.00543 3.01885 3.05825 3.08574 3.09394 3.09685 3.09846 3.11372 3.12846 3.13274 3.13410 3.13780 3.13880 3.14272 3.14441 3.15227 3.15309 3.16550 3.16674 3.17411 3.19402 3.20840 3.22050 3.22447 3.23837 3.25565 3.27984 3.28782 3.29734 3.32452 3.33441 3.34504 3.40052 3.41228 3.52372 3.53595 3.54692 3.55420 3.65334 3.65615 3.70297 3.70820 3.71456 3.72825 3.73867 3.77840 3.78735 3.79127 3.94521 3.95421 3.97593 3.98607 2-A. -4.75123579e+00 -1.85411586e+00 -1.80804064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0764 -4.7127 -0.4596 12.9715 -122.8988 -148.5650 -155.5241 3.5715 0.2368 1.7770 19.4305 -6.2357 -13.1948 3.5715 0.2368 1.7770 -193.2194 -42.6358 -29.9045 7.1360 -43.4085 -37.6122 0.7855 18.1949 -8.6594 -13.9522 -4180.5902 -3569.3183 -1758.0467 104.8296 -44.2797 -60.0526 26.6798 -97.0905 46.5757 -1321.6033 -1258.3648 -884.3559 93.4524 51.8918 -3.0800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1552.3529243 0.760226 0. 0.750078 8.607E-9 9.128E-6 14.1410425,-4.8394622,-9.3015803,-3.0362456,-2.4282589,-1.402561 C01 [X(C14H11B1F6N3O3)] 4.7371975 -1.885527 -0.2200569 0.000008538 -0.000007093 0.000004045 -0.000005274 0.000001084 0.000001104 0.000001943 0.000001478 -0.000000409 0.000001105 -0.000003244 0.000000581 0.000002286 -0.000001119 -0.000002020 -0.000013092 0.000007242 -0.000002156 -0.000000259 -0.000001163 0.000000541 -0.000000165 0.000001004 0.000000168 -0.000000162 -0.000000861 0.000000020 -0.000000042 -0.000000746 0.000000245 -0.000001098 -0.000001478 0.000000165 -0.000004816 -0.000016170 0.000010797 0.000017408 0.000000987 -0.000026034 -0.000002560 -0.000001340 -0.000001842 -0.000001320 -0.000003386 0.000006509 -0.000012925 -0.000012871 0.000009525 0.000001199 0.000000105 -0.000001784 -0.000005932 0.000012840 0.000009177 -0.000001022 0.000015303 -0.000002122 0.000009030 -0.000017817 0.000000969 -0.000003510 -0.000001327 0.000005599 0.000002321 0.000010646 -0.000004305 -0.000002609 0.000005997 -0.000001221 0.000007672 0.000022302 0.000004946 -0.000007207 0.000003785 0.000000247 -0.000004748 -0.000030585 -0.000011578 0.000008870 0.000019622 0.000012836 -0.000003052 -0.000004561 -0.000013439 0.000000811 -0.000007509 -0.000001719 -0.000000986 0.000001123 0.000002118 -0.000005407 0.000022636 -0.000025018 0.000008244 -0.000029334 0.000004718 0.000002256 0.000007505 -0.000006886 0.000004812 0.000009530 -0.000003735 -0.000010489 0.000005629 -0.000000621 -0.000007274 -0.000000180 0.000001394 0.000000922 -0.000000876 0.000008038 0.000016531 -0.000007161 0.000021147 382.96951919999987 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:2.6485,-1.3839,.6007;3.9689,-1.7919,.7071;4.9726,-.9713,.1961;4.621,.2362,-.4033;3.2811,.5846,-.4774;2.3263,-.2192,.0159;6.0206,-1.2689,.268;1.8034,-1.9547,.9911;4.2,-2.7416,1.1897;5.3743,.9112,-.8098;2.9204,1.5181,-.914;.7732,.162,-.1752;.2863,-.5464,-1.6099;.4665,-1.6276,-1.5142;.9379,-.1289,-2.3949;-1.1226,-.2732,-1.9049;-1.4235,.6559,-2.395;.0105,-.4614,.9587;.679,1.6557,-.3259;-1.0445,.1206,1.3347;-.3786,2.2123,.0809;-1.4745,1.4792,.8263;-2.555,1.9618,1.0527;-2.2307,-1.1405,-1.5309;-3.3942,-.9028,-1.7729;-1.8283,-2.2521,-.8845;-2.8528,-3.1292,-.4535;-3.5494,-2.6124,.2205;-3.4186,-3.5243,-1.3103;-2.352,-3.9456,.0791;-1.9458,-.5311,2.3824;-.5953,3.7077,-.1541;-.8593,4.341,.9892;-1.6145,3.9075,-.989;.4858,4.2668,-.688;-1.4448,-1.692,2.7894;-2.0836,.2541,3.4521;-3.1609,-.7651,1.8824; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] 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 0 0 382.96951919999987 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:2.6485,-1.3839,.6007;3.9689,-1.7919,.7071;4.9726,-.9713,.1961;4.621,.2362,-.4033;3.2811,.5846,-.4774;2.3263,-.2192,.0159;6.0206,-1.2689,.268;1.8034,-1.9547,.9911;4.2,-2.7416,1.1897;5.3743,.9112,-.8098;2.9204,1.5181,-.914;.7732,.162,-.1752;.2863,-.5464,-1.6099;.4665,-1.6276,-1.5142;.9379,-.1289,-2.3949;-1.1226,-.2732,-1.9049;-1.4235,.6559,-2.395;.0105,-.4614,.9587;.679,1.6557,-.3259;-1.0445,.1206,1.3347;-.3786,2.2123,.0809;-1.4745,1.4792,.8263;-2.555,1.9618,1.0527;-2.2307,-1.1405,-1.5309;-3.3942,-.9028,-1.7729;-1.8283,-2.2521,-.8845;-2.8528,-3.1292,-.4535;-3.5494,-2.6124,.2205;-3.4186,-3.5243,-1.3103;-2.352,-3.9456,.0791;-1.9458,-.5311,2.3824;-.5953,3.7077,-.1541;-.8593,4.341,.9892;-1.6145,3.9075,-.989;.4858,4.2668,-.688;-1.4448,-1.692,2.7894;-2.0836,.2541,3.4521;-3.1609,-.7651,1.8824; 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_p_COOMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 13 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 36 37 38 33 34 35 1.3861 1.3425 1.092 1.3934 1.0901 1.3932 1.0918 1.3865 1.0901 1.3421 1.0919 1.6106 1.6725 1.502 1.5042 1.1003 1.1023 1.4651 1.0927 1.456 1.2622 1.2625 1.513 1.5279 1.5146 1.5291 1.2049 1.2119 1.3474 1.4159 1.0985 1.1001 1.0959 1.3283 1.3341 1.3346 1.3334 1.3326 1.329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 13 13 18 12 12 12 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 20 20 20 36 36 37 21 21 21 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 13 18 19 18 19 19 14 15 16 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 36 37 38 37 38 38 33 34 35 34 35 35 121.159 123.7804 115.0503 118.9947 119.4904 121.5145 119.1015 120.4485 120.4496 118.9929 121.5196 119.4871 121.1589 123.7465 115.0867 120.5923 119.2447 120.0436 106.3964 107.5639 107.8966 108.9051 108.4499 117.1258 107.0919 106.1609 111.9407 109.7116 110.9942 110.7612 120.9114 124.6833 114.3359 117.2561 117.2577 123.4636 120.0458 116.4733 123.4541 120.0254 116.515 113.2304 123.4575 123.1961 124.2296 112.7919 122.978 116.1688 110.7452 110.9496 106.1866 108.7049 110.002 110.2413 111.1234 111.0822 110.7865 107.9185 107.7557 108.0342 111.1508 110.5653 110.9696 108.3318 107.8017 107.8975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 6 6 6 18 18 18 19 19 19 6 13 19 6 13 18 12 12 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 19 19 19 16 16 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 13 18 19 13 18 19 14 15 16 14 15 16 14 15 16 20 20 20 21 21 21 17 24 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 0.0577 179.8275 -178.712 1.0578 -0.2741 175.7555 178.5971 -5.3733 0.1721 179.9365 -179.5929 0.1715 -0.1895 179.5749 -179.9539 -0.1894 -0.0217 178.9006 -179.791 -0.8687 0.2558 -175.7421 -178.7547 5.2473 -85.7647 30.8115 158.0239 90.2872 -153.1367 -25.9243 58.1517 -59.0094 -179.9807 -57.5236 -174.6847 64.3441 173.9912 56.83 -64.1412 151.0501 -94.0289 29.428 -150.0834 95.0541 -28.6346 83.7155 -93.0781 -156.6829 26.5235 -34.5537 148.6528 179.5828 -0.6581 2.6018 -177.639 -7.8703 173.697 6.3497 -174.5273 -13.4009 170.4067 165.0834 -11.109 0.8781 121.0386 -118.8799 -177.6611 -57.5007 62.5808 14.2372 -169.559 -164.9142 11.2896 -125.6846 113.9612 -5.7287 53.4976 -66.8566 173.4536 178.2643 -1.9731 -58.4371 62.3745 -177.8311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00277 0.00302 0.00358 0.00430 0.00612 0.00774 0.00940 0.01268 0.01326 0.01612 0.01741 0.01777 0.01777 0.01859 0.02207 0.02314 0.02533 0.02637 0.02788 0.03152 0.03219 0.03411 0.03860 0.04062 0.04350 0.05199 0.06177 0.06362 0.07259 0.08220 0.08413 0.08456 0.10388 0.10817 0.11313 0.11664 0.12035 0.12304 0.12462 0.12637 0.12847 0.12945 0.13357 0.13773 0.14236 0.15049 0.15859 0.17359 0.17586 0.18051 0.19060 0.19222 0.19227 0.19659 0.19718 0.20353 0.20858 0.21138 0.21582 0.22903 0.23034 0.23148 0.23367 0.23985 0.24475 0.25301 0.25748 0.26097 0.26683 0.27416 0.27911 0.29876 0.30165 0.30294 0.33486 0.34149 0.34414 0.34727 0.35242 0.35517 0.36673 0.36733 0.36889 0.37018 0.37107 0.37148 0.38922 0.39563 0.39726 0.39899 0.39978 0.40193 0.40305 0.41214 0.43140 0.44832 0.45677 0.49198 0.51185 0.53265 0.56848 0.56896 0.56976 0.69654 0.79938 0.88166 0.92124 Angle between quadratic step and forces= 77.11 degrees. 1 2 3 0.00155437 0.00000382 0.00000000 0.00000369 0.00000000 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 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 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 2.61932 2.53700 2.06349 2.63323 2.05998 2.63270 2.06320 2.62005 2.06002 2.53621 2.06336 3.04355 3.16055 2.83840 2.84254 2.07925 2.08305 2.76859 2.06491 2.75153 2.38526 2.38575 2.85921 2.88739 2.86220 2.88956 2.27692 2.29024 2.54618 2.67557 2.07580 2.07893 2.07096 2.51019 2.52100 2.52200 2.51977 2.51830 2.51154 2.11462 2.16037 2.00801 2.07685 2.08550 2.12083 2.07871 2.10222 2.10224 2.07682 2.12092 2.08544 2.11462 2.15978 2.00864 2.10473 2.08121 2.09516 1.85697 1.87734 1.88315 1.90075 1.89281 2.04423 1.86911 1.85286 1.95373 1.91483 1.93721 1.93315 2.11030 2.17613 1.99554 2.04650 2.04653 2.15485 2.09519 2.03284 2.15468 2.09484 2.03357 1.97624 2.15474 2.15018 2.16822 1.96859 2.14637 2.02753 1.93287 1.93644 1.85331 1.89726 1.91990 1.92407 1.93947 1.93875 1.93359 1.88353 1.88069 1.88555 1.93995 1.92973 1.93678 1.89075 1.88150 1.88317 0.00101 3.13858 -3.11911 0.01846 -0.00478 3.06751 3.11711 -0.09378 0.00300 3.14048 -3.13449 0.00299 -0.00331 3.13417 -3.14079 -0.00331 -0.00038 3.12240 -3.13795 -0.01516 0.00446 -3.06728 -3.11986 0.09158 -1.49688 0.53776 2.75804 1.57581 -2.67274 -0.45246 1.01494 -1.02991 -3.14126 -1.00398 -3.04882 1.12302 3.03672 0.99187 -1.11948 2.63632 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0.00013 0.00005 0.00008 -0.00016 -0.00018 -0.00015 -0.00011 -0.00012 -0.00009 -0.00016 -0.00013 0.00584 0.00585 0.00563 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00002 0.00008 0.00000 -0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00006 -0.00005 0.00006 0.00000 0.00003 0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00006 -0.00004 0.00022 -0.00005 -0.00006 0.00006 -0.00001 -0.00011 0.00002 0.00002 0.00003 -0.00006 0.00007 -0.00002 0.00008 -0.00001 -0.00003 -0.00003 0.00005 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00014 -0.00006 0.00001 -0.00003 0.00010 -0.00016 -0.00003 -0.00005 0.00015 -0.00004 -0.00005 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00027 -0.00005 -0.00019 -0.00026 -0.00004 -0.00018 0.00045 0.00040 0.00044 0.00041 0.00037 0.00040 0.00037 0.00033 0.00036 -0.00025 -0.00018 -0.00011 0.00011 0.00017 -0.00004 -0.00003 0.00005 -0.00002 0.00006 0.00004 0.00012 -0.00020 -0.00017 -0.00012 -0.00009 0.00027 0.00051 0.00004 0.00010 -0.00029 -0.00032 -0.00052 -0.00054 0.00033 0.00022 0.00032 0.00056 0.00044 0.00054 0.00011 0.00013 0.00005 0.00008 -0.00016 -0.00018 -0.00015 -0.00011 -0.00012 -0.00009 -0.00016 -0.00013 0.00584 0.00585 0.00563 2.61931 2.53701 2.06349 2.63323 2.05998 2.63270 2.06320 2.62005 2.06002 2.53621 2.06336 3.04355 3.16059 2.83838 2.84262 2.07925 2.08303 2.76860 2.06491 2.75147 2.38523 2.38575 2.85925 2.88737 2.86219 2.88952 2.27692 2.29025 2.54622 2.67552 2.07575 2.07899 2.07096 2.51022 2.52103 2.52192 2.51977 2.51832 2.51153 2.11463 2.16038 2.00799 2.07685 2.08550 2.12082 2.07871 2.10222 2.10225 2.07682 2.12092 2.08544 2.11463 2.15979 2.00863 2.10471 2.08125 2.09514 1.85696 1.87728 1.88311 1.90097 1.89276 2.04417 1.86916 1.85284 1.95362 1.91485 1.93723 1.93318 2.11025 2.17621 1.99552 2.04659 2.04652 2.15482 2.09517 2.03289 2.15471 2.09480 2.03358 1.97620 2.15477 2.15019 2.16822 1.96860 2.14637 2.02754 1.93300 1.93638 1.85331 1.89723 1.92000 1.92391 1.93944 1.93870 1.93374 1.88349 1.88064 1.88558 1.93999 1.92975 1.93682 1.89073 1.88147 1.88312 0.00102 3.13861 -3.11909 0.01850 -0.00479 3.06752 3.11709 -0.09378 0.00299 3.14047 -3.13451 0.00297 -0.00331 3.13416 -3.14079 -0.00332 -0.00036 3.12239 -3.13792 -0.01517 0.00445 -3.06730 -3.11984 0.09158 -1.49715 0.53771 2.75785 1.57555 -2.67278 -0.45264 1.01539 -1.02951 -3.14082 -1.00356 -3.04845 1.12342 3.03709 0.99220 -1.11911 2.63607 -1.64130 0.51350 -2.61934 1.65917 -0.49981 1.46108 -1.62447 -2.73466 0.46298 -0.60304 2.59460 3.13411 -0.01165 0.04529 -3.10047 -0.13709 3.03209 0.11087 -3.04597 -0.23418 2.97384 2.88073 -0.19443 0.01566 2.11274 -2.07453 -3.10022 -1.00313 1.09278 0.24860 -2.95923 -2.87824 0.19712 -2.19377 1.98882 -0.10014 0.93360 -1.16699 3.02724 3.11114 -0.03456 -1.01408 1.09449 -3.09811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.009937 0.001554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.391042e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 460 A 433 A 433 752 460 100 99 2725.9723440315 38 38 38 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 -0.0324582467 0.000000 1.386084 0.000000 2.394861 1.393445 0.000000 2.742904 2.402277 1.393166 0.000000 2.331861 2.742911 2.394931 1.386470 0.000000 1.342521 2.376815 2.757053 2.376791 1.342105 0.000000 3.390426 2.162325 1.091797 2.162085 3.390561 3.848850 0.000000 1.091953 2.190132 3.412153 3.831851 3.284510 2.058190 4.333354 0.000000 2.144099 1.090093 2.172091 3.403210 3.832360 3.354232 2.516564 2.530246 0.000000 3.832374 3.403307 2.171913 1.090117 2.144429 3.354140 2.516401 4.920141 4.326662 0.000000 3.284833 3.831870 3.411943 2.190086 1.091885 2.058180 4.333126 4.115503 4.920159 2.529990 0.000000 2.551275 3.848253 4.365514 3.855331 2.561176 1.610579 5.457075 2.627211 4.694360 4.704706 2.644853 0.000000 3.341954 4.525680 5.040263 4.567132 3.395694 2.629056 6.077123 3.324237 5.289060 5.352836 3.418320 1.672491 0.000000 3.048524 4.150688 4.864258 4.687005 3.727017 2.789880 5.844075 2.858516 4.742494 5.570299 4.034486 2.256008 1.100291 0.000000 3.670830 4.644874 4.868472 4.203027 3.110691 2.783465 5.850187 3.943064 5.506077 4.824526 2.972505 2.244678 1.102305 1.801077 0.000000 4.661840 5.920474 6.484810 5.958459 4.708044 3.947991 7.532453 4.446977 6.633177 6.694113 4.531644 2.602839 1.465072 2.124184 2.122836 0.000000 5.451310 6.685289 7.090305 6.378088 5.080927 4.543043 8.137058 5.356697 7.484453 6.984873 4.669710 3.161760 2.232762 3.092295 2.488414 1.092702 0.000000 2.817495 4.183605 5.046173 4.857802 3.721975 2.511979 6.103303 2.333560 4.775376 5.812180 3.986547 1.502016 2.584788 2.771880 3.495297 3.085337 3.814725 0.000000 3.738561 4.876079 5.060499 4.190525 2.817995 2.519041 6.118701 4.004196 5.833538 4.778482 2.321314 1.504208 2.579191 3.498183 2.744556 3.075627 3.114742 2.564950 0.000000 4.054750 5.402438 6.220514 5.927283 4.712787 3.635514 7.279076 3.540566 5.976444 6.813617 4.767648 2.363423 3.299517 3.668204 4.231101 3.264348 3.786950 1.262225 2.843388 0.000000 4.729366 5.943641 6.227725 5.397780 4.044104 3.637725 7.287250 4.791017 6.836244 5.965057 3.514973 2.365587 3.303241 4.243055 3.652928 3.267165 3.105526 2.840898 1.262485 2.528062 0.000000 5.024697 6.351764 6.925839 6.341309 5.011543 4.241103 8.002512 4.750093 7.081424 7.064339 4.727036 2.791046 3.624675 4.347113 4.333742 3.263999 3.325199 2.447162 2.448707 1.513029 1.514612 0.000000 6.202835 7.534695 8.124193 7.522880 6.188590 5.445994 9.197552 5.859918 8.232291 8.212604 5.834820 3.977943 4.631800 5.348118 5.334551 3.974194 3.856469 3.530244 3.528937 2.398162 2.396698 1.204895 0.000000 5.330070 6.623298 7.409366 7.079052 5.870750 4.899707 8.446091 4.826750 7.163704 7.909826 5.829435 3.543676 2.587329 2.740844 3.436524 1.456046 2.150660 3.417976 4.211594 3.348023 4.155709 3.604342 4.050288 0.000000 6.509965 7.820239 8.595638 8.210785 6.960614 6.032452 9.640421 5.980069 8.356402 9.005805 6.817053 4.588373 3.701262 3.936631 4.444411 2.360962 2.588469 4.387311 5.023040 4.028063 4.715333 4.014329 4.110236 1.211944 0.000000 4.795965 6.029317 7.004307 6.929425 5.858197 4.712060 7.993760 4.098248 6.393895 7.866985 6.063435 3.619207 2.811968 2.460213 3.800159 2.335697 3.301840 3.159967 4.676511 3.341972 4.792175 4.120030 4.694452 1.347379 2.249872 0.000000 5.866998 7.047790 8.143421 8.196729 7.170600 5.959091 9.094975 5.014650 7.252030 9.172616 7.425568 4.904817 4.226349 3.794424 5.209626 3.641035 4.487694 4.160575 5.948570 4.126581 5.910962 4.977467 5.317489 2.345787 2.644001 1.415853 0.000000 6.329911 7.578608 8.678612 8.675226 7.573887 6.347634 9.663970 5.447844 7.810806 9.649343 7.759283 5.151582 4.725615 4.484040 5.757094 3.984840 4.694935 4.224347 6.032840 3.871060 5.775121 4.627509 4.754458 2.640663 2.630698 2.076789 1.098465 0.000000 6.711372 7.851512 8.899367 8.921829 7.903303 6.759081 9.832392 5.918556 8.056359 9.860970 8.109567 5.696310 4.762731 4.328145 5.628850 4.024307 4.757206 5.127245 6.677712 5.090894 6.639720 5.777500 6.035450 2.672473 2.662108 2.080565 1.100123 1.786612 0.000000 5.642634 6.707241 7.906313 8.145128 7.250119 5.981294 8.792096 4.697129 6.753621 9.169213 7.657445 5.167599 4.622568 3.981943 5.613509 4.351392 5.306360 4.300620 6.381694 4.451972 6.466449 5.545919 5.990557 3.236587 3.711441 2.017609 1.095907 1.797547 1.801533 0.000000 5.000971 6.275404 7.269000 7.174411 6.061685 4.893681 8.275214 4.244887 6.639243 8.115064 6.224581 3.796688 4.573963 4.712243 5.594644 4.373197 4.950281 2.420555 4.359655 1.527941 3.908912 2.585535 2.890257 3.970735 4.416136 3.694360 3.951618 3.402533 4.976375 4.138760 0.000000 6.084096 7.198494 7.281277 6.270830 4.988444 4.897423 8.289407 6.255178 8.148179 6.624632 4.210885 3.800615 4.581870 5.607335 4.700109 4.380677 3.875695 4.357287 2.421551 3.909660 1.529088 2.588438 2.888781 5.298619 5.631250 6.129668 7.206176 6.986477 7.849153 7.855784 5.120985 0.000000 6.725399 7.810503 7.928537 6.987368 5.779720 5.647229 8.906459 6.835637 8.706309 7.338804 5.086991 4.635196 5.652839 6.606750 5.887467 5.453039 5.035004 4.880605 3.362581 4.238592 2.363776 2.931692 2.922346 6.187011 6.446109 6.922352 7.865086 7.495182 8.584903 8.469045 5.182522 1.333405 0.000000 6.978519 8.156843 8.282366 7.259735 5.938900 5.793904 9.309679 7.068812 9.097534 7.606118 5.126403 4.515722 4.882152 5.936615 4.978310 4.307976 3.547683 5.051842 3.281858 4.479420 2.354910 3.035015 2.973038 5.114286 5.188518 6.164202 7.164869 6.907696 7.654373 7.959665 5.583634 1.332630 2.161395 0.000000 6.186195 7.126428 6.953520 5.781654 4.627852 4.899731 7.886214 6.577413 8.150978 5.930629 3.678825 4.146648 4.904731 5.952030 4.737077 4.967768 4.426934 5.029202 2.643157 4.860483 2.357761 3.729095 4.193999 6.109734 6.554072 6.920237 8.118000 8.026944 8.736836 8.722686 6.193505 1.329048 2.151260 2.151943 0.000000 4.651964 5.801287 6.959024 7.120794 6.179768 4.907385 7.891089 3.722083 5.960221 8.138267 6.563180 4.140798 4.864514 4.709422 5.915897 4.914605 5.691357 2.642750 5.042130 2.358374 4.870030 3.729829 4.195127 4.425744 5.023695 3.736089 3.816351 3.446111 4.905161 3.639723 1.328333 6.208252 6.323044 6.757206 7.164293 0.000000 5.762517 6.953743 7.867235 7.734104 6.658112 5.610549 8.839487 5.103339 7.319553 8.614852 6.760215 4.618138 5.646330 5.891344 6.592664 5.467942 5.897921 3.333808 4.885655 2.362358 4.255214 2.960885 2.982508 5.176582 5.509641 5.015183 5.224180 4.561635 6.224030 5.393215 1.334057 5.210223 4.926176 5.769787 6.312180 2.152807 0.000000 5.981171 7.298600 8.308985 8.172169 6.992064 5.821501 9.335920 5.182033 7.652982 9.105288 7.072055 4.535388 4.911870 5.043636 5.958121 4.328916 4.830444 3.317086 5.047882 2.358617 4.455479 2.999332 2.913941 3.557619 3.665248 3.412092 3.337710 2.515035 4.227610 3.744589 1.334587 5.543869 5.671564 5.698125 6.724892 2.151009 2.159447 0.000000 C14H11BF6N3O3(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 0 0 382.96951919999987 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-2.8847,-1.745,-.5501;-4.1879,-2.1592,-.7765;-5.2355,-1.2963,-.4608;-4.9433,-.0416,.0696;-3.6176,.3105,.2716;-2.6204,-.5342,-.0339;-6.271,-1.5978,-.6304;-2.006,-2.3485,-.7869;-4.3712,-3.1471,-1.1994;-5.7315,.6671,.3242;-3.3003,1.2781,.6657;-1.0965,-.1394,.3062;-.7903,-.7208,1.8443;-.9702,-1.806,1.8215;-1.5251,-.2358,2.5075;.577,-.4244,2.2793;.8286,.5434,2.7196;-.2126,-.8599,-.6713;-1.0038,1.3616,.3375;.886,-.3141,-.9685;.1007,1.8796,.0124;1.2684,1.0832,-.5319;2.3735,1.5431,-.6695;1.7115,-1.3223,2.1156;2.841,-1.0656,2.4722;1.3755,-2.4855,1.5243;2.4337,-3.3978,1.2951;3.2107,-2.9424,.6663;2.8899,-3.7175,2.2437;1.9899,-4.257,.7794;1.8971,-1.0554,-1.8419;.3051,3.3895,.1414;.7094,3.9206,-1.0129;1.221,3.6601,1.0708;-.8249,3.9941,.4933;1.4344,-2.2468,-2.2037;2.169,-.3665,-2.9514;3.0419,-1.2463,-1.1831; 0.2037409 0.1745495 0.1306052 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= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1552.35292430340 -1552.35292430 1 0.7602 1.540255534195e+03 -9.099740633449e+03 3.281192289166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 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. 0.7602 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11493 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.28D+02 4.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 4.57D+01 1.09D+00. 114 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 2.06D+00 1.70D-01. 114 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 5.19D-02 2.26D-02. 114 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 8.48D-04 3.66D-03. 114 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 9.58D-06 3.16D-04. 114 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 7.92D-08 2.54D-05. 95 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 6.58D-10 1.67D-06. 22 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 6.32D-12 1.80D-07. 3 vectors produced by pass 9 Test12= 6.64D-14 1.00D-09 XBig12= 6.88D-14 1.89D-08. 1 vectors produced by pass 10 Test12= 6.64D-14 1.00D-09 XBig12= 7.26D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.28D-15 Solved reduced A of dimension 919 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.965 10.499 180.073 1.678 5.180 137.543 253.182 19.748 202.734 -4.350 11.866 159.356 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00187 -0.00134 0.00172 -0.00129 0.00208 -0.00735 -0.00014 -0.00011 0.00006 0.00006 -0.00010 0.05614 -0.03921 0.00525 0.00831 0.14865 -0.01145 -0.00526 -0.00496 0.00407 0.00332 -0.00326 0.01397 -0.05319 0.06091 -0.00291 -0.00168 0.00086 0.00089 0.00002 -0.00086 -0.00075 0.00003 0.00062 -0.00004 -0.00005 0.00017 0.00035 2.10466 -1.51170 1.93718 -1.44913 2.33894 -2.37402 -0.60530 -0.49324 0.27897 0.27801 -0.45192 80.52431 -44.08012 23.47285 37.12379 167.10564 -51.19644 -1.69837 -1.60420 4.57096 3.72944 -3.66635 -8.46595 -59.80020 -36.92500 1.76579 -1.89267 3.84720 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.001545 0.000287 0.000474 -0.000071 0.000380 0.000483 0.000523 0.000952 0.000399 -0.000004 -0.001410 -0.005181 0.006832 0.008896 -0.002671 0.085689 0.024400 0.002130 -0.004051 -0.004554 -0.001231 0.004672 -0.015911 -0.015507 0.080035 -0.000192 -0.001199 -0.002110 -0.002244 -0.000956 -0.000209 -0.000528 0.000784 0.001925 -0.000975 -0.000127 -0.000034 -0.001212 0.000491 0.001137 0.000216 0.001030 -0.000360 0.000247 0.000469 0.001636 0.000513 0.000413 0.001038 0.016034 -0.000069 0.003165 -0.001269 -0.209137 0.000615 0.021633 0.019290 0.006879 0.006985 -0.005272 0.044349 0.012057 -0.189266 -0.012625 -0.000827 -0.001611 0.000262 -0.000313 -0.000982 0.000161 0.000015 -0.000054 0.000149 -0.000415 -0.001670 -0.003283 -0.004524 0.002768 -0.005055 0.002471 -0.005296 0.006569 -0.000120 0.001413 0.000270 0.000002 -0.000137 -0.024018 -0.003728 0.003991 0.000394 -0.443621 0.022307 0.008212 -0.001243 -0.004866 -0.004488 0.001588 -0.071642 0.022994 -0.353110 -0.040273 0.000997 0.002600 0.000330 0.001592 0.000795 -0.001726 -0.001256 -0.000582 -0.000861 0.001270 0.000109 0.001091 -0.5033 0.8096 0.3021 0.8641 0.4686 0.1839 -0.0073 -0.3536 0.9354 -0.0061 -0.0024 0.0085 -0.822 -0.322 1.144 -0.293 -0.115 0.408 -0.274 -0.108 0.382 1 C 13 -0.1075 -0.4166 0.9027 -0.4106 0.8455 0.3413 0.9055 0.3339 0.262 -0.0053 0.0016 0.0036 -0.706 0.221 0.485 -0.252 0.079 0.173 -0.235 0.074 0.162 2 C 13 -0.2973 0.8873 0.3527 0.9548 0.277 0.1079 0.002 -0.3688 0.9295 -0.0056 -0.0037 0.0093 -0.749 -0.503 1.251 -0.267 -0.179 0.447 -0.25 -0.168 0.417 3 C 13 -0.1121 -0.3858 0.9158 -0.1744 0.9149 0.3641 0.9783 0.1189 0.1698 -0.0052 0.0016 0.0036 -0.703 0.221 0.482 -0.251 0.079 0.172 -0.234 0.074 0.161 4 C 13 -0.0567 0.9172 0.3943 0.9974 0.0347 0.0629 -0.044 -0.3969 0.9168 -0.0061 -0.0024 0.0085 -0.815 -0.327 1.142 -0.291 -0.117 0.407 -0.272 -0.109 0.381 5 C 13 -0.0023 -0.3727 0.9279 -0.2062 0.9082 0.3643 0.9785 0.1905 0.079 -0.0135 0.0054 0.0081 -0.52 0.208 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Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] 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 0 0 382.96951919999987 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:2.6485,-1.3839,.6007;3.9689,-1.7919,.7071;4.9726,-.9713,.1961;4.621,.2362,-.4033;3.2811,.5846,-.4774;2.3263,-.2192,.0159;6.0206,-1.2689,.268;1.8034,-1.9547,.9911;4.2,-2.7416,1.1897;5.3743,.9112,-.8098;2.9204,1.5181,-.914;.7732,.162,-.1752;.2863,-.5464,-1.6099;.4665,-1.6276,-1.5142;.9379,-.1289,-2.3949;-1.1226,-.2732,-1.9049;-1.4235,.6559,-2.395;.0105,-.4614,.9587;.679,1.6557,-.3259;-1.0445,.1206,1.3347;-.3786,2.2123,.0809;-1.4745,1.4792,.8263;-2.555,1.9618,1.0527;-2.2307,-1.1405,-1.5309;-3.3942,-.9028,-1.7729;-1.8283,-2.2521,-.8845;-2.8528,-3.1292,-.4535;-3.5494,-2.6124,.2205;-3.4186,-3.5243,-1.3103;-2.352,-3.9456,.0791;-1.9458,-.5311,2.3824;-.5953,3.7077,-.1541;-.8593,4.341,.9892;-1.6145,3.9075,-.989;.4858,4.2668,-.688;-1.4448,-1.692,2.7894;-2.0836,.2541,3.4521;-3.1609,-.7651,1.8824; chk=6_p_COOMe.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 37 38 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_p_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1137 A 991 A 991 1564 1137 100 99 2725.9723440315 38 38 38 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 -0.0324582467 0.000000 1.386084 0.000000 2.394861 1.393445 0.000000 2.742904 2.402277 1.393166 0.000000 2.331861 2.742911 2.394931 1.386470 0.000000 1.342521 2.376815 2.757053 2.376791 1.342105 0.000000 3.390426 2.162325 1.091797 2.162085 3.390561 3.848850 0.000000 1.091953 2.190132 3.412153 3.831851 3.284510 2.058190 4.333354 0.000000 2.144099 1.090093 2.172091 3.403210 3.832360 3.354232 2.516564 2.530246 0.000000 3.832374 3.403307 2.171913 1.090117 2.144429 3.354140 2.516401 4.920141 4.326662 0.000000 3.284833 3.831870 3.411943 2.190086 1.091885 2.058180 4.333126 4.115503 4.920159 2.529990 0.000000 2.551275 3.848253 4.365514 3.855331 2.561176 1.610579 5.457075 2.627211 4.694360 4.704706 2.644853 0.000000 3.341954 4.525680 5.040263 4.567132 3.395694 2.629056 6.077123 3.324237 5.289060 5.352836 3.418320 1.672491 0.000000 3.048524 4.150688 4.864258 4.687005 3.727017 2.789880 5.844075 2.858516 4.742494 5.570299 4.034486 2.256008 1.100291 0.000000 3.670830 4.644874 4.868472 4.203027 3.110691 2.783465 5.850187 3.943064 5.506077 4.824526 2.972505 2.244678 1.102305 1.801077 0.000000 4.661840 5.920474 6.484810 5.958459 4.708044 3.947991 7.532453 4.446977 6.633177 6.694113 4.531644 2.602839 1.465072 2.124184 2.122836 0.000000 5.451310 6.685289 7.090305 6.378088 5.080927 4.543043 8.137058 5.356697 7.484453 6.984873 4.669710 3.161760 2.232762 3.092295 2.488414 1.092702 0.000000 2.817495 4.183605 5.046173 4.857802 3.721975 2.511979 6.103303 2.333560 4.775376 5.812180 3.986547 1.502016 2.584788 2.771880 3.495297 3.085337 3.814725 0.000000 3.738561 4.876079 5.060499 4.190525 2.817995 2.519041 6.118701 4.004196 5.833538 4.778482 2.321314 1.504208 2.579191 3.498183 2.744556 3.075627 3.114742 2.564950 0.000000 4.054750 5.402438 6.220514 5.927283 4.712787 3.635514 7.279076 3.540566 5.976444 6.813617 4.767648 2.363423 3.299517 3.668204 4.231101 3.264348 3.786950 1.262225 2.843388 0.000000 4.729366 5.943641 6.227725 5.397780 4.044104 3.637725 7.287250 4.791017 6.836244 5.965057 3.514973 2.365587 3.303241 4.243055 3.652928 3.267165 3.105526 2.840898 1.262485 2.528062 0.000000 5.024697 6.351764 6.925839 6.341309 5.011543 4.241103 8.002512 4.750093 7.081424 7.064339 4.727036 2.791046 3.624675 4.347113 4.333742 3.263999 3.325199 2.447162 2.448707 1.513029 1.514612 0.000000 6.202835 7.534695 8.124193 7.522880 6.188590 5.445994 9.197552 5.859918 8.232291 8.212604 5.834820 3.977943 4.631800 5.348118 5.334551 3.974194 3.856469 3.530244 3.528937 2.398162 2.396698 1.204895 0.000000 5.330070 6.623298 7.409366 7.079052 5.870750 4.899707 8.446091 4.826750 7.163704 7.909826 5.829435 3.543676 2.587329 2.740844 3.436524 1.456046 2.150660 3.417976 4.211594 3.348023 4.155709 3.604342 4.050288 0.000000 6.509965 7.820239 8.595638 8.210785 6.960614 6.032452 9.640421 5.980069 8.356402 9.005805 6.817053 4.588373 3.701262 3.936631 4.444411 2.360962 2.588469 4.387311 5.023040 4.028063 4.715333 4.014329 4.110236 1.211944 0.000000 4.795965 6.029317 7.004307 6.929425 5.858197 4.712060 7.993760 4.098248 6.393895 7.866985 6.063435 3.619207 2.811968 2.460213 3.800159 2.335697 3.301840 3.159967 4.676511 3.341972 4.792175 4.120030 4.694452 1.347379 2.249872 0.000000 5.866998 7.047790 8.143421 8.196729 7.170600 5.959091 9.094975 5.014650 7.252030 9.172616 7.425568 4.904817 4.226349 3.794424 5.209626 3.641035 4.487694 4.160575 5.948570 4.126581 5.910962 4.977467 5.317489 2.345787 2.644001 1.415853 0.000000 6.329911 7.578608 8.678612 8.675226 7.573887 6.347634 9.663970 5.447844 7.810806 9.649343 7.759283 5.151582 4.725615 4.484040 5.757094 3.984840 4.694935 4.224347 6.032840 3.871060 5.775121 4.627509 4.754458 2.640663 2.630698 2.076789 1.098465 0.000000 6.711372 7.851512 8.899367 8.921829 7.903303 6.759081 9.832392 5.918556 8.056359 9.860970 8.109567 5.696310 4.762731 4.328145 5.628850 4.024307 4.757206 5.127245 6.677712 5.090894 6.639720 5.777500 6.035450 2.672473 2.662108 2.080565 1.100123 1.786612 0.000000 5.642634 6.707241 7.906313 8.145128 7.250119 5.981294 8.792096 4.697129 6.753621 9.169213 7.657445 5.167599 4.622568 3.981943 5.613509 4.351392 5.306360 4.300620 6.381694 4.451972 6.466449 5.545919 5.990557 3.236587 3.711441 2.017609 1.095907 1.797547 1.801533 0.000000 5.000971 6.275404 7.269000 7.174411 6.061685 4.893681 8.275214 4.244887 6.639243 8.115064 6.224581 3.796688 4.573963 4.712243 5.594644 4.373197 4.950281 2.420555 4.359655 1.527941 3.908912 2.585535 2.890257 3.970735 4.416136 3.694360 3.951618 3.402533 4.976375 4.138760 0.000000 6.084096 7.198494 7.281277 6.270830 4.988444 4.897423 8.289407 6.255178 8.148179 6.624632 4.210885 3.800615 4.581870 5.607335 4.700109 4.380677 3.875695 4.357287 2.421551 3.909660 1.529088 2.588438 2.888781 5.298619 5.631250 6.129668 7.206176 6.986477 7.849153 7.855784 5.120985 0.000000 6.725399 7.810503 7.928537 6.987368 5.779720 5.647229 8.906459 6.835637 8.706309 7.338804 5.086991 4.635196 5.652839 6.606750 5.887467 5.453039 5.035004 4.880605 3.362581 4.238592 2.363776 2.931692 2.922346 6.187011 6.446109 6.922352 7.865086 7.495182 8.584903 8.469045 5.182522 1.333405 0.000000 6.978519 8.156843 8.282366 7.259735 5.938900 5.793904 9.309679 7.068812 9.097534 7.606118 5.126403 4.515722 4.882152 5.936615 4.978310 4.307976 3.547683 5.051842 3.281858 4.479420 2.354910 3.035015 2.973038 5.114286 5.188518 6.164202 7.164869 6.907696 7.654373 7.959665 5.583634 1.332630 2.161395 0.000000 6.186195 7.126428 6.953520 5.781654 4.627852 4.899731 7.886214 6.577413 8.150978 5.930629 3.678825 4.146648 4.904731 5.952030 4.737077 4.967768 4.426934 5.029202 2.643157 4.860483 2.357761 3.729095 4.193999 6.109734 6.554072 6.920237 8.118000 8.026944 8.736836 8.722686 6.193505 1.329048 2.151260 2.151943 0.000000 4.651964 5.801287 6.959024 7.120794 6.179768 4.907385 7.891089 3.722083 5.960221 8.138267 6.563180 4.140798 4.864514 4.709422 5.915897 4.914605 5.691357 2.642750 5.042130 2.358374 4.870030 3.729829 4.195127 4.425744 5.023695 3.736089 3.816351 3.446111 4.905161 3.639723 1.328333 6.208252 6.323044 6.757206 7.164293 0.000000 5.762517 6.953743 7.867235 7.734104 6.658112 5.610549 8.839487 5.103339 7.319553 8.614852 6.760215 4.618138 5.646330 5.891344 6.592664 5.467942 5.897921 3.333808 4.885655 2.362358 4.255214 2.960885 2.982508 5.176582 5.509641 5.015183 5.224180 4.561635 6.224030 5.393215 1.334057 5.210223 4.926176 5.769787 6.312180 2.152807 0.000000 5.981171 7.298600 8.308985 8.172169 6.992064 5.821501 9.335920 5.182033 7.652982 9.105288 7.072055 4.535388 4.911870 5.043636 5.958121 4.328916 4.830444 3.317086 5.047882 2.358617 4.455479 2.999332 2.913941 3.557619 3.665248 3.412092 3.337710 2.515035 4.227610 3.744589 1.334587 5.543869 5.671564 5.698125 6.724892 2.151009 2.159447 0.000000 C14H11BF6N3O3(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 0 0 382.96951919999987 AuxInfo=1/0/N:27,3,2,4,16,13,1,5,24,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,25,23,26/E:(3,4)(7,8)(11,12)(13,14)(16,17,18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.4,22.2,23.2,25.1,26.1/rA:38nC3C3C3C3C3NHHHHHB4CHHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-2.8847,-1.745,-.5501;-4.1879,-2.1592,-.7765;-5.2355,-1.2963,-.4608;-4.9433,-.0416,.0696;-3.6176,.3105,.2716;-2.6204,-.5342,-.0339;-6.271,-1.5978,-.6304;-2.006,-2.3485,-.7869;-4.3712,-3.1471,-1.1994;-5.7315,.6671,.3242;-3.3003,1.2781,.6657;-1.0965,-.1394,.3062;-.7903,-.7208,1.8443;-.9702,-1.806,1.8215;-1.5251,-.2358,2.5075;.577,-.4244,2.2793;.8286,.5434,2.7196;-.2126,-.8599,-.6713;-1.0038,1.3616,.3375;.886,-.3141,-.9685;.1007,1.8796,.0124;1.2684,1.0832,-.5319;2.3735,1.5431,-.6695;1.7115,-1.3223,2.1156;2.841,-1.0656,2.4722;1.3755,-2.4855,1.5243;2.4337,-3.3978,1.2951;3.2107,-2.9424,.6663;2.8899,-3.7175,2.2437;1.9899,-4.257,.7794;1.8971,-1.0554,-1.8419;.3051,3.3895,.1414;.7094,3.9206,-1.0129;1.221,3.6601,1.0708;-.8249,3.9941,.4933;1.4344,-2.2468,-2.2037;2.169,-.3665,-2.9514;3.0419,-1.2463,-1.1831; 0.2037409 0.1745495 0.1306052 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= 1119 1117 1118 1119 1119 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1553.35057333575 -1553.53968535137 -0.189112015622 -1554.12019604020 -0.580510688826 -1554.12202008440 -0.001824044204 -1554.12204423208 -0.000024147677 -1554.12207386854 -0.000029636458 -1554.12207491598 -0.000001047438 -1554.12207529132 -0.000000375343 -1554.12207537092 -0.000000079599 -1554.12207541483 -0.000000043914 -1554.12207543097 -0.000000016138 -1554.12207543623 -0.000000005257 -1554.12207543748 -0.000000001253 -1554.12207543785 -0.000000000367 -1554.12207543797 -0.000000000125 -1554.12207543794 0.000000000027 -1554.12207544 16 0.7599 1.547705154504e+03 -9.110157727020e+03 3.282390611293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570254424 LenY= 1568960518 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. 0.7599 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00074 -0.00066 0.00061 -0.00061 0.00092 -0.00437 -0.00013 -0.00010 0.00006 0.00006 -0.00009 0.04231 -0.02795 0.00572 0.00901 0.04943 -0.01143 -0.00415 -0.00411 0.00247 0.00194 -0.00132 0.00419 -0.03760 0.01897 -0.00501 -0.00134 0.00098 0.00101 0.00001 -0.00063 -0.00055 -0.00003 0.00048 -0.00003 -0.00004 0.00005 0.00012 0.82825 -0.74527 0.68994 -0.69043 1.03124 -1.41177 -0.58154 -0.43015 0.25328 0.25047 -0.39059 60.68385 -31.41662 25.55645 40.28315 55.56397 -51.10094 -1.34168 -1.32843 2.77319 2.17621 -1.48742 -2.54026 -42.26841 -11.49824 3.03508 -1.50488 4.38086 4.52403 0.03698 -0.70983 -0.61477 -0.12622 2.02979 -0.13794 -0.18512 0.22657 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1554.1220754 S2=0.759888 S2-1=0. S2A=0.750075 RMSD=5.965e-09 Dipole=4.808485,-1.8628478,-0.2157264 Quadrupole=14.172508,-4.7774114,-9.3950965,-3.4882754,-2.7173877,-1.5336421 PG=C01 [X(C14H11B1F6N3O3)] 0 2.6485154823 -1.3839445891 0.6006992459 0 3.9689376875 -1.7918711876 0.7070518569 0 4.9726115556 -0.9713490443 0.196100785 0 4.6210384966 0.2361520679 -0.4032736719 0 3.2811102004 0.5845664955 -0.4774301901 0 2.3262532591 -0.2192460552 0.0159037937 0 6.0206143096 -1.2689137281 0.2679774366 0 1.8034178619 -1.9546829738 0.9911204681 0 4.1999754664 -2.7415825336 1.1897244356 0 5.3742917193 0.9112087124 -0.8098002617 0 2.9203806656 1.5180889413 -0.9140345782 0 0.773171151 0.1620153268 -0.1752484083 0 0.2862590997 -0.5463819732 -1.6099316365 0 0.4664864759 -1.6275842972 -1.5142210971 0 0.9378830898 -0.128891641 -2.3948932421 0 -1.1225738051 -0.2731657849 -1.9048553992 0 -1.423533727 0.6559102811 -2.3949961221 0 0.0105342784 -0.4613582459 0.958701023 0 0.6790340009 1.655698979 -0.325878294 0 -1.0445337009 0.1205810698 1.3347183638 0 -0.3785916687 2.2123446556 0.0808668711 0 -1.4744706832 1.4792147588 0.8262652841 0 -2.5550307391 1.961791816 1.0527192475 0 -2.2306848315 -1.1405362923 -1.530920791 0 -3.3941965202 -0.9028089822 -1.7728608199 0 -1.8282943921 -2.2521176996 -0.8844698491 0 -2.8527919158 -3.1292157643 -0.4534908616 0 -3.5493914303 -2.6124399288 0.2205400657 0 -3.418574612 -3.5243030323 -1.3102680168 0 -2.3519873834 -3.9456315527 0.0791179712 0 -1.9458116176 -0.5310715062 2.382406774 0 -0.5952649846 3.7076612006 -0.1540586167 0 -0.8593271933 4.3410071272 0.9892319343 0 -1.614501236 3.9074889436 -0.9890004004 0 0.4857748879 4.2667904627 -0.6880019643 0 -1.4448072415 -1.6920157738 2.7894357503 0 -2.0836069358 0.2541121096 3.4520827402 0 -3.1608511397 -0.7650627522 1.8823571243