Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 80 81 383 (5D, 7F) def2SVP 105 105 C1[X(C14H15BF3N2O2)] C1[X(C14H15BF3N2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 295.9682095999999 0 2 AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:-1.7374,1.5197,-.8941;-3.0973,2.5104,.6675;-2.3095,3.4754,.161;-3.9063,2.6065,1.391;-2.3264,4.5441,.3733;-1.2596,2.8762,-.5588;-2.5816,1.2512,.2922;-.5591,.4572,-1.2754;-.0937,.8113,-2.3758;.6541,.3566,-.1983;1.9643,.0802,-.6134;.4604,.5048,1.1889;3.0236,-.0506,.2919;2.1628,-.0258,-1.6845;1.5081,.382,2.1002;-.5502,.7278,1.5423;2.8011,.1005,1.6612;-1.2295,-1.0923,-1.5494;-2.0972,-.9725,-2.2166;-.4255,-1.6232,-2.088;-1.5686,-1.8275,-.3373;-.7663,-2.2422,.2789;-3.2718,.5331,.0986;-.9119,3.3841,-1.3634;-2.8719,-2.0441,.2224;-3.1308,-2.7018,1.2177;-3.8816,-1.4352,-.4846;-5.179,-1.6412,.0127;-5.4409,-2.7114,.0279;-5.2846,-1.2576,1.0404;-5.8601,-1.1004,-.6577;1.3185,.5087,3.1701;4.0079,-.2672,-.0673;3.9655,-.033,2.6601;3.4815,-.0169,3.9203;4.8216,.9975,2.4937;4.6142,-1.1967,2.4421; /usr/local/CompChem/Gaussian/g16/g16 Output=33_COOMe_p.log chk=33_COOMe_p.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 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 12 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 34 34 34 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 35 36 37 1.4768 1.4806 1.6318 1.3448 1.0896 1.4115 1.0898 1.4069 1.013 1.0147 1.2461 1.6254 1.7104 1.4019 1.4085 1.3995 1.0946 1.3941 1.0936 1.3954 1.07 1.3942 1.0939 1.54 1.1011 1.1038 1.4576 1.0933 1.4348 1.2208 1.3748 1.4047 1.1019 1.1021 1.0981 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 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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 17 17 17 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 34 34 34 34 34 34 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 35 36 37 36 37 37 99.7376 114.6769 118.7423 128.4456 109.0255 121.7695 128.4104 108.9238 121.929 105.4182 113.0282 116.6815 105.0436 111.3025 115.6968 106.9204 115.1139 110.1387 108.903 105.2121 110.0325 120.9039 122.9219 116.1565 122.2977 118.5742 119.1249 122.0886 117.8288 120.082 120.2596 119.8702 119.8702 120.5929 119.9246 119.4824 118.6035 120.4337 120.9616 107.8973 103.2039 114.5197 109.3044 112.047 109.4322 119.2886 127.7235 112.9202 126.2969 113.5538 120.1466 115.5511 111.523 111.5647 106.5322 107.606 109.8371 109.7829 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 13 13 13 15 15 15 8 8 19 19 20 20 18 18 22 22 21 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 25 25 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 34 34 34 34 34 34 21 21 21 21 21 21 25 25 25 25 27 27 28 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 35 36 37 35 36 37 22 25 22 25 22 25 26 27 26 27 28 28 29 30 31 -32.2909 -160.8521 -160.2997 71.1391 32.1915 158.1164 157.4488 -76.6264 -69.6115 51.4911 176.5798 172.7249 -66.1725 58.9161 -0.12 170.0561 -170.1321 0.044 -21.3084 -144.4563 167.8855 44.7377 21.3358 147.6876 -167.7277 -41.3759 -147.3925 34.1989 -27.3752 154.2162 87.4636 -90.945 47.4547 163.0873 -78.0563 -67.441 48.1915 167.048 175.3977 -68.9697 49.8867 -178.1439 2.5143 0.3679 -178.974 178.3621 -1.9302 -0.1167 179.591 -0.329 179.671 179.0094 -0.9906 -0.1766 179.7136 -179.8779 0.0124 0.021 -179.5814 -179.979 0.4186 0.224 179.8242 -179.6667 -0.0665 -172.2886 67.7114 -52.2886 8.1185 -111.8815 128.1185 -72.5967 104.1863 164.0947 -19.1223 42.6897 -140.5273 177.4661 -1.934 -5.58 175.0199 178.841 -0.5999 -59.8944 60.4686 -179.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 405 A 383 A 655 405 1773.1748968341 37 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 38 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00151 0.00267 0.00370 0.00664 0.00700 0.00911 0.01019 0.01341 0.01362 0.01464 0.01614 0.01868 0.01929 0.01998 0.02059 0.02088 0.02135 0.02166 0.02196 0.02207 0.02335 0.03154 0.03844 0.04340 0.04802 0.05248 0.05530 0.05804 0.06520 0.07077 0.09284 0.10253 0.10602 0.11661 0.13144 0.13856 0.15099 0.15474 0.15875 0.15937 0.15965 0.15984 0.15993 0.15993 0.16004 0.16021 0.16033 0.16120 0.17369 0.18165 0.20269 0.21174 0.21481 0.21732 0.22008 0.22159 0.22311 0.22707 0.22984 0.23663 0.24058 0.24233 0.24684 0.25053 0.25259 0.25729 0.26469 0.28180 0.29177 0.33243 0.33407 0.33465 0.33530 0.33638 0.33895 0.34290 0.34383 0.34415 0.34433 0.34838 0.34858 0.37006 0.37468 0.39807 0.40289 0.40990 0.41648 0.41882 0.42772 0.44514 0.44780 0.45289 0.45572 0.45855 0.46050 0.46638 0.47237 0.48866 0.55823 0.56501 0.58120 0.61796 0.85170 0.94419 -9.04972852e-11 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.54141 2.53260 3.05340 2.56709 2.05067 2.60759 2.05059 2.60683 1.91559 1.94387 2.33039 3.06607 3.16286 2.65350 2.65793 2.63259 2.06632 2.63118 2.07031 2.63686 2.06350 2.63737 2.06320 2.84244 2.08091 2.08351 2.77036 2.06525 2.72017 2.29192 2.61263 2.67814 2.07707 2.07926 2.07289 2.52869 2.53742 2.52833 1.82943 2.19427 2.25829 2.28273 1.85736 2.14308 2.28806 1.84921 2.14591 1.94583 2.12736 2.20962 1.94294 2.12617 2.20943 1.82649 1.90629 1.94456 1.92488 1.87412 1.98104 2.11460 2.13445 2.03396 2.13099 2.07521 2.07699 2.13371 2.08519 2.06424 2.09180 2.10001 2.09137 2.08860 2.10165 2.09291 2.08729 2.09659 2.09841 1.90672 1.80572 2.00572 1.88361 1.94240 1.91158 2.09291 2.21172 1.97836 2.20228 1.98054 2.10037 2.01598 1.93262 1.94287 1.85703 1.88768 1.91665 1.92727 1.95675 1.94789 1.95595 1.86172 1.87424 1.86151 -0.00180 3.11214 3.09135 -0.07789 -0.00049 -3.04510 -3.09120 0.14738 -1.27780 0.78307 2.98549 1.80319 -2.41913 -0.21671 -0.00402 3.13256 -3.14006 -0.00348 0.00258 3.04151 -3.13402 -0.09508 0.00340 -3.10895 3.14049 0.02814 -2.32743 0.83474 -0.32929 2.83288 1.77442 -1.34660 1.06762 3.07047 -1.12967 -0.92280 1.08005 -3.12009 -3.05493 -1.05208 1.03097 -3.12087 0.01831 0.00128 3.14046 3.12255 -0.00873 0.00064 -3.13064 -0.00480 3.13501 3.13921 -0.00416 0.00096 -3.13228 3.13237 -0.00088 0.00633 -3.09006 -3.13349 0.05330 -0.00446 3.09189 3.12883 -0.05801 -2.67106 1.52472 -0.56186 0.51602 -1.57139 2.62521 -1.29469 1.82434 2.80977 -0.35439 0.72845 -2.43571 3.08134 -0.05853 -0.08155 3.06176 3.04123 -0.09875 -1.02212 1.07847 -3.10414 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 2.54141 2.53260 3.05340 2.56709 2.05067 2.60759 2.05059 2.60683 1.91559 1.94387 2.33039 3.06607 3.16286 2.65350 2.65793 2.63259 2.06633 2.63118 2.07031 2.63686 2.06350 2.63737 2.06320 2.84244 2.08092 2.08351 2.77036 2.06525 2.72017 2.29192 2.61262 2.67814 2.07707 2.07926 2.07289 2.52869 2.53742 2.52833 1.82943 2.19427 2.25829 2.28273 1.85736 2.14308 2.28806 1.84921 2.14591 1.94583 2.12736 2.20962 1.94294 2.12618 2.20942 1.82649 1.90629 1.94456 1.92488 1.87412 1.98104 2.11460 2.13445 2.03396 2.13099 2.07521 2.07699 2.13371 2.08519 2.06424 2.09180 2.10001 2.09137 2.08860 2.10165 2.09291 2.08730 2.09660 2.09840 1.90672 1.80572 2.00573 1.88361 1.94240 1.91158 2.09292 2.21171 1.97836 2.20228 1.98054 2.10037 2.01599 1.93262 1.94287 1.85703 1.88768 1.91665 1.92727 1.95675 1.94789 1.95596 1.86171 1.87424 1.86151 -0.00181 3.11214 3.09133 -0.07790 -0.00049 -3.04511 -3.09118 0.14738 -1.27778 0.78310 2.98552 1.80320 -2.41912 -0.21669 -0.00401 3.13257 -3.14007 -0.00349 0.00258 3.04153 -3.13404 -0.09508 0.00341 -3.10896 3.14050 0.02813 -2.32742 0.83475 -0.32928 2.83289 1.77442 -1.34659 1.06761 3.07046 -1.12968 -0.92281 1.08004 -3.12010 -3.05494 -1.05209 1.03096 -3.12087 0.01831 0.00128 3.14046 3.12256 -0.00873 0.00065 -3.13064 -0.00481 3.13501 3.13921 -0.00416 0.00096 -3.13228 3.13237 -0.00088 0.00634 -3.09006 -3.13349 0.05330 -0.00446 3.09189 3.12882 -0.05801 -2.67093 1.52486 -0.56173 0.51615 -1.57125 2.62534 -1.29469 1.82434 2.80977 -0.35438 0.72845 -2.43570 3.08132 -0.05855 -0.08157 3.06175 3.04124 -0.09875 -1.02209 1.07850 -3.10411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000295 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.342157e-11 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 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 34 34 34 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 35 36 37 1.3449 1.3402 1.6158 1.3584 1.0852 1.3799 1.0851 1.3795 1.0137 1.0287 1.2332 1.6225 1.6737 1.4042 1.4065 1.3931 1.0935 1.3924 1.0956 1.3954 1.092 1.3956 1.0918 1.5042 1.1012 1.1025 1.466 1.0929 1.4395 1.2128 1.3825 1.4172 1.0991 1.1003 1.0969 1.3381 1.3427 1.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 17 17 17 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 34 34 34 34 34 34 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 35 36 37 36 37 37 104.8186 125.7226 129.3905 130.7911 106.4186 122.7895 131.096 105.9521 122.9513 111.4878 121.8887 126.6019 111.3224 121.8208 126.5909 104.6501 109.2225 111.4149 110.2876 107.3791 113.5053 121.1575 122.2952 116.5375 122.0966 118.9005 119.0027 122.2525 119.4727 118.2723 119.8516 120.3215 119.8268 119.6678 120.4156 119.9149 119.5932 120.126 120.2299 109.2469 103.46 114.9195 107.9231 111.2915 109.5254 119.915 126.722 113.3519 126.1814 113.4764 120.3421 115.5073 110.7312 111.3185 106.3999 108.156 109.8161 110.4242 112.1136 111.6058 112.0679 106.6685 107.3861 106.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 13 13 13 15 15 15 8 8 19 19 20 20 18 18 22 22 21 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 25 25 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 34 34 34 34 34 34 21 21 21 21 21 21 25 25 25 25 27 27 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 35 36 37 35 36 37 22 25 22 25 22 25 26 27 26 27 28 28 29 30 -0.1033 178.3123 177.1213 -4.463 -0.0283 -174.4714 -177.1127 8.4442 -73.2126 44.8668 171.0561 103.3149 -138.6057 -12.4163 -0.2302 179.4824 -179.9123 -0.1996 0.1477 174.2659 -179.566 -5.4478 0.1946 -178.1296 179.9366 1.6124 -133.352 47.827 -18.8668 162.3121 101.6665 -77.1546 61.1702 175.9248 -64.7254 -52.8724 61.8822 -178.7679 -175.0345 -60.2799 59.07 -178.8126 1.049 0.0735 179.9351 178.9092 -0.5002 0.0369 -179.3726 -0.2753 179.6229 179.8633 -0.2386 0.0552 -179.4666 179.4715 -0.0504 0.3629 -177.0476 -179.5357 3.0537 -0.2556 177.1522 179.2686 -3.3235 -153.0404 87.3602 -32.1924 29.5656 -90.0338 150.4136 -74.1804 104.5268 160.988 -20.3048 41.7371 -139.5557 176.5478 -3.3536 -4.6727 175.4258 174.2496 -5.6582 -58.5632 61.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0289389079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9682095999999 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2.81832 2.83204 2.84017 2.88624 2.88914 2.90290 2.93245 2.94628 2.94864 2.97087 2.98908 2.99792 3.00445 3.05734 3.07005 3.07390 3.09227 3.09980 3.12612 3.13652 3.14097 3.14399 3.15270 3.16632 3.17691 3.20959 3.22183 3.22624 3.26837 3.28423 3.28620 3.29864 3.30268 3.36278 3.38310 3.47170 3.51881 3.54709 3.61536 3.64937 3.67355 3.70803 3.76190 3.77445 3.92739 3.96259 2-A. 6.5571 7.5687 -1.3402 10.1033 -122.8190 -115.4516 -125.7123 15.3874 -9.7517 -7.5187 -1.4914 5.8760 -4.3846 15.3874 -9.7517 -7.5187 98.8591 99.8015 -41.9531 6.9813 17.3549 -26.7305 -22.3701 6.3737 0.4246 -17.0751 -6963.0151 -1756.5976 -1060.5535 -48.6039 -155.5252 215.9673 -43.6807 -30.0545 -30.4938 -1524.5555 -1323.5720 -507.0442 -37.9043 28.8353 46.1317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9682095999999 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0.000000 2.246116 0.000000 2.251823 1.358445 0.000000 3.270321 1.085166 2.224651 0.000000 3.276748 2.227279 1.085128 2.780669 0.000000 1.344855 2.185946 1.379473 3.255599 2.169991 0.000000 1.340193 1.379875 2.192962 2.168751 3.262770 2.127603 0.000000 1.615788 3.826151 3.812570 4.796807 4.772195 2.637587 2.674941 0.000000 2.267030 4.324390 4.209606 5.287957 5.091619 3.036916 3.283851 1.233188 0.000000 2.639986 4.778875 4.434337 5.804242 5.212596 3.127851 3.847530 1.622496 2.353883 0.000000 3.819525 5.990814 5.494317 7.047664 6.161717 4.124819 5.098561 2.638505 2.803717 1.404172 0.000000 3.122531 4.876232 4.512582 5.829957 5.195328 3.409030 4.126387 2.655055 3.636023 1.406517 2.390560 0.000000 4.971096 7.030957 6.412162 8.086167 6.951983 5.088120 6.243275 3.937078 4.190315 2.447705 1.393108 2.773908 0.000000 4.106472 6.305703 5.844076 7.357615 6.527920 4.471507 5.368567 2.805506 2.493246 2.156715 1.093452 3.386413 2.147913 0.000000 4.453143 6.099742 5.585212 7.039574 6.102693 4.521455 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5.336378 4.781438 4.559517 3.023017 5.416035 1.466011 2.129351 2.108374 0.000000 3.886062 5.393680 5.792130 6.055289 6.765752 4.962378 4.208163 3.129765 4.194633 3.178877 4.190093 3.034147 4.904996 4.755722 3.956274 2.753473 4.810694 2.222979 3.098426 2.484013 1.092882 0.000000 2.075572 2.157402 3.189349 2.583488 4.238178 3.110282 1.028650 2.936020 3.588369 4.229285 5.498820 4.515300 6.676421 5.735132 5.885545 3.905243 6.842522 2.802874 2.495608 3.892755 2.899105 3.852784 0.000000 2.067977 3.170086 2.144304 4.219187 2.576047 1.013684 3.096932 2.860750 3.117446 2.902299 3.634923 3.216863 4.456259 4.004991 4.118683 3.313493 4.662618 4.433929 4.848722 5.057978 4.985485 5.310323 4.037640 0.000000 3.763781 4.459743 5.314781 4.796186 6.332805 4.933486 3.361659 3.702203 4.690171 4.463574 5.703941 4.391871 6.646174 6.130234 5.551645 3.710106 6.584834 2.597072 2.756367 3.391174 1.439451 2.124508 2.610092 5.632234 0.000000 4.740278 5.187555 6.051028 5.391864 6.995574 5.784481 4.280414 4.760680 5.822399 5.281777 6.524589 4.929958 7.306401 7.066684 5.913619 4.131913 7.044243 3.718697 3.953252 4.402369 2.367326 2.590008 3.578178 6.467320 1.212830 0.000000 3.605701 3.854760 4.938088 4.014427 5.967088 4.779499 2.821662 3.862857 4.626441 5.014029 6.262302 5.168422 7.369640 6.529631 6.457970 4.493087 7.457342 2.869191 2.506673 3.804982 2.359883 3.320296 1.835212 5.625684 1.382544 2.253107 0.000000 4.755391 4.402324 5.650160 4.204515 6.584444 5.783888 3.720488 5.233150 5.968458 6.363142 7.647080 6.387266 8.723018 7.937221 7.632871 5.589469 8.720125 4.280175 3.830538 5.179593 3.650408 4.486521 2.768980 6.704582 2.367998 2.618343 1.417210 0.000000 5.650120 5.483165 6.705106 5.301245 7.654225 6.750885 4.721193 5.908846 6.646882 6.974578 8.206672 6.982772 9.244276 8.487726 8.167803 6.215242 9.230662 4.719243 4.285828 5.467160 3.961818 4.685906 3.738510 7.633592 2.653981 2.621607 2.078315 1.099138 0.000000 4.907143 4.241323 5.468221 3.923296 6.307765 5.762884 3.819855 5.596038 6.449654 6.564020 7.918075 6.372092 8.901046 8.330636 7.546218 5.450013 8.740480 4.851339 4.574701 5.812912 4.045846 4.739030 3.043271 6.689860 2.686834 2.601825 2.086370 1.100295 1.781137 0.000000 4.946410 4.330988 5.651816 3.987901 6.549153 5.915431 3.790047 5.546739 6.100502 6.848204 8.097575 7.021153 9.262549 8.278115 8.329467 6.270988 9.368381 4.705828 4.041795 5.616497 4.378953 5.323729 2.872126 6.881136 3.268259 3.691254 2.022268 1.096926 1.796887 1.804513 0.000000 5.109375 6.476519 5.986262 7.329788 6.420488 5.102172 5.973115 4.815820 5.755082 3.436277 3.869794 2.161003 3.402473 4.963182 1.091798 2.464142 2.158625 5.496892 6.523217 5.689190 5.058021 4.365743 6.368102 4.763643 5.855920 6.009770 6.843307 7.893599 8.400891 7.669824 8.661064 0.000000 5.900737 7.985111 7.316143 9.053916 7.809246 5.978244 7.199531 4.799184 4.844536 3.432881 2.160808 3.865851 1.091956 2.474586 3.402086 4.961143 2.157571 5.727544 6.644208 5.288842 6.271542 5.838863 7.635271 5.276577 7.625621 8.307383 8.328185 9.703803 10.201456 9.930892 10.214754 4.304659 0.000000 6.675638 8.416284 7.708275 9.401270 8.062359 6.580431 7.827136 5.959550 6.484089 4.337111 3.791963 3.790917 2.513241 4.659545 2.514780 4.654471 1.504156 6.803616 7.858387 6.610571 6.788071 6.075283 8.287487 5.914708 7.912546 8.248382 8.860845 10.082954 10.559525 10.038967 10.777186 2.721225 2.717191 0.000000 7.224748 8.814306 8.203463 9.725756 8.561968 7.185221 8.246306 6.599492 7.303222 5.012303 4.745180 4.157788 3.604866 5.700638 2.781638 4.799101 2.359756 7.253369 8.338804 7.117401 6.966029 6.125157 8.633182 6.633030 7.954071 8.092487 9.027188 10.150394 10.556364 10.011106 10.940579 2.482913 3.942435 1.338128 0.000000 7.041710 8.613158 7.728995 9.597294 7.907130 6.688321 8.212217 6.542094 6.980474 4.959780 4.409616 4.425313 3.187549 5.214642 3.211085 5.237007 2.356446 7.615244 8.620198 7.522682 7.679803 7.066366 8.806211 5.901890 8.748744 9.116212 9.593604 10.792898 11.366655 10.684830 11.425509 3.315766 3.271844 1.342747 2.150419 0.000000 7.526906 9.424635 8.743820 10.438141 9.143876 7.530943 8.727791 6.591926 6.965565 5.010003 4.164879 4.735431 2.791048 4.818332 3.596273 5.683792 2.358969 7.330033 8.375888 6.943621 7.427967 6.691207 9.132741 6.843962 8.658368 9.036634 9.621883 10.898218 11.308731 10.953924 11.585257 3.929654 2.501865 1.337933 2.156520 2.150093 0.000000 C14H15BF3N2O2(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 0 295.9682095999999 AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:1.7124,1.5017,.4041;3.2709,2.4785,-.8851;2.1531,3.248,-.9476;4.2384,2.5936,-1.3629;1.9496,4.168,-1.4859;1.2171,2.6223,-.1505;2.9705,1.4214,-.0507;.9354,.5417,1.4459;.9211,1.1759,2.5034;-.5786,.2946,.9175;-1.6782,.4104,1.7831;-.8609,-.0675,-.412;-2.9839,.1789,1.3563;-1.5028,.689,2.8259;-2.1587,-.3009,-.8589;-.0378,-.1816,-1.1259;-3.2283,-.1748,.0288;1.7849,-.8735,1.7231;2.765,-.6287,2.1614;1.1864,-1.3852,2.4948;1.9277,-1.7473,.5546;1.0715,-2.3256,.1986;3.5683,.6082,.1483;.2602,2.9188,.0046;3.112,-1.9318,-.2425;3.2369,-2.701,-1.1719;4.1672,-1.1265,.1442;5.3927,-1.3621,-.5274;5.7201,-2.4018,-.3864;5.2991,-1.1756,-1.6078;6.1259,-.6778,-.083;-2.3428,-.5891,-1.8958;-3.8172,.2713,2.0559;-4.6402,-.3613,-.4552;-4.7112,-1.2117,-1.4859;-5.1764,.7965,-.8735;-5.4433,-.8306,.5064; 0.4989614 0.1291502 0.1166766 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= 402 401 402 402 402 MxSgAt= 37 MxSgA2= 37. 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= 401 401 401 401 401 MxSgAt= 37 MxSgA2= 37. 1 0.7587 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 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H C F F F 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 13 19 19 19 -0.00102 0.00037 0.00035 0.00000 -0.00001 0.00771 -0.00013 0.04992 -0.00021 -0.00385 0.00023 0.00200 0.00005 0.00000 0.00012 0.00023 0.00013 -0.02222 0.00294 0.01350 0.12819 -0.01049 0.00020 -0.00002 -0.04826 0.07593 -0.00178 -0.00157 0.00095 0.00095 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00001 -1.14834 0.41837 0.39450 0.00573 -0.05375 2.48964 -0.04126 71.60889 -0.93844 -4.33037 0.25658 2.24626 0.05822 0.01429 0.13266 1.00741 0.14093 -24.98074 13.13226 60.33075 144.11249 -46.90107 0.88475 -0.08177 -54.25900 -46.03104 1.08058 -1.77002 4.26633 4.24611 0.01784 -0.07646 -0.09149 -0.03450 0.02184 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-0.003312976 -0.006136524 -0.030829124 0.002390528 -0.022552124 0.018729554 -0.001115963 -0.009436664 -0.001042654 -0.016407004 0.010523801 0.001617742 0.016862689 0.010914565 0.135993038 0.022653930 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7587 0.7585 0.7587 0.7588 0.7586 0.7587 0.7587 0.7588 0.7587 0.7587 0.7586 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 open 1 1 1 -1125.69483854235 -1125.69484312935 -0.000004587001 -1125.69484335900 -0.000000229649 -1125.69484336238 -0.000000003377 -1125.69484336285 -0.000000000474 -1125.69484336292 -0.000000000070 -1125.69484336 6 0.7587 1.115639474258e+03 -6.173956971195e+03 2.162478588942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572525936 LenY= 1572361470 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. 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AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:-1.5826,1.3901,-.5459;-3.4434,2.5222,.0025;-2.3887,3.3542,.2045;-4.5072,2.6771,.1508;-2.3462,4.3785,.5602;-1.2647,2.6313,-.1375;-2.9186,1.3318,-.4575;-.5414,.2792,-1.0869;-.2214,.6729,-2.2109;.7557,.2437,-.1129;2.0582,.2392,-.6374;.6422,.1915,1.2881;3.1851,.1844,.1799;2.1913,.2776,-1.722;1.7557,.1386,2.1223;-.3519,.1821,1.7484;3.0359,.1377,1.5664;-1.2792,-1.2118,-1.2707;-2.0909,-1.1265,-2.01;-.4853,-1.8387,-1.7093;-1.7549,-1.8232,-.0261;-1.0391,-2.2588,.6755;-3.4362,.4599,-.631;-.3028,2.9458,-.0788;-3.1191,-1.9056,.4258;-3.5085,-2.4649,1.429;-4.0159,-1.2674,-.4107;-5.3836,-1.4288,-.0762;-5.6595,-2.4927,-.0693;-5.6044,-1.0108,.9173;-5.9559,-.9012,-.8492;1.6327,.0901,3.2061;4.1848,.1762,-.2594;4.2482,.1454,2.4569;4.017,-.4596,3.6278;4.6447,1.3964,2.7414;5.2928,-.4682,1.8892; 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 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 12 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "33_COOMe_p.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 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 34 34 34 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 35 36 37 1.3449 1.3402 1.6158 1.3584 1.0852 1.3799 1.0851 1.3795 1.0137 1.0287 1.2332 1.6225 1.6737 1.4042 1.4065 1.3931 1.0935 1.3924 1.0956 1.3954 1.092 1.3956 1.0918 1.5042 1.1012 1.1025 1.466 1.0929 1.4395 1.2128 1.3825 1.4172 1.0991 1.1003 1.0969 1.3381 1.3427 1.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 17 17 17 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 34 34 34 34 34 34 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 35 36 37 36 37 37 104.8186 125.7226 129.3905 130.7911 106.4186 122.7895 131.096 105.9521 122.9513 111.4878 121.8887 126.6019 111.3224 121.8208 126.5909 104.6501 109.2225 111.4149 110.2876 107.3791 113.5053 121.1575 122.2952 116.5375 122.0966 118.9005 119.0027 122.2525 119.4727 118.2723 119.8516 120.3215 119.8268 119.6678 120.4156 119.9149 119.5932 120.126 120.2299 109.2469 103.46 114.9195 107.9231 111.2915 109.5254 119.915 126.722 113.3519 126.1814 113.4764 120.3421 115.5073 110.7312 111.3185 106.3999 108.156 109.8161 110.4242 112.1136 111.6058 112.0679 106.6685 107.3861 106.6564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 13 13 13 15 15 15 8 8 19 19 20 20 18 18 22 22 21 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 25 25 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 34 34 34 34 34 34 21 21 21 21 21 21 25 25 25 25 27 27 28 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 35 36 37 35 36 37 22 25 22 25 22 25 26 27 26 27 28 28 29 30 31 -0.1033 178.3123 177.1213 -4.463 -0.0283 -174.4714 -177.1127 8.4442 -73.2126 44.8668 171.0561 103.3149 -138.6057 -12.4163 -0.2302 179.4824 -179.9123 -0.1996 0.1477 174.2659 -179.566 -5.4478 0.1946 -178.1296 179.9366 1.6124 -133.352 47.827 -18.8668 162.3121 101.6665 -77.1546 61.1702 175.9248 -64.7254 -52.8724 61.8822 -178.7679 -175.0345 -60.2799 59.07 -178.8126 1.049 0.0735 179.9351 178.9092 -0.5002 0.0369 -179.3726 -0.2753 179.6229 179.8633 -0.2386 0.0552 -179.4666 179.4715 -0.0504 0.3629 -177.0476 -179.5357 3.0537 -0.2556 177.1522 179.2686 -3.3235 -153.0404 87.3602 -32.1924 29.5656 -90.0338 150.4136 -74.1804 104.5268 160.988 -20.3048 41.7371 -139.5557 176.5478 -3.3536 -4.6727 175.4258 174.2496 -5.6582 -58.5632 61.7919 -177.8538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00139 0.00261 0.00268 0.00586 0.00710 0.00896 0.01051 0.01070 0.01251 0.01344 0.01484 0.01512 0.01725 0.01802 0.02019 0.02085 0.02252 0.02555 0.02654 0.02872 0.02896 0.02936 0.03307 0.03767 0.04066 0.04391 0.04576 0.05190 0.05650 0.06202 0.07255 0.08245 0.08464 0.09759 0.10015 0.10528 0.10965 0.11388 0.11493 0.11607 0.11656 0.12050 0.12760 0.13228 0.13318 0.13545 0.14038 0.14394 0.15110 0.15669 0.18203 0.18769 0.18885 0.18967 0.19036 0.19396 0.19655 0.20279 0.20385 0.20845 0.21625 0.23919 0.24301 0.24898 0.26060 0.26706 0.27157 0.27595 0.29384 0.29635 0.33429 0.34153 0.34226 0.34670 0.35221 0.35253 0.35573 0.36159 0.36612 0.36621 0.36647 0.37043 0.37775 0.38325 0.38438 0.38564 0.39112 0.40289 0.41238 0.42132 0.42908 0.44518 0.44814 0.45749 0.46675 0.48033 0.48668 0.48913 0.48991 0.52541 0.55810 0.60282 0.78997 0.86902 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00001836 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.54141 2.53260 3.05340 2.56709 2.05067 2.60759 2.05059 2.60683 1.91559 1.94387 2.33039 3.06607 3.16286 2.65350 2.65793 2.63259 2.06632 2.63118 2.07031 2.63686 2.06350 2.63737 2.06320 2.84244 2.08091 2.08351 2.77036 2.06525 2.72017 2.29192 2.61263 2.67814 2.07707 2.07926 2.07289 2.52869 2.53742 2.52833 1.82943 2.19427 2.25829 2.28273 1.85736 2.14308 2.28806 1.84921 2.14591 1.94583 2.12736 2.20962 1.94294 2.12617 2.20943 1.82649 1.90629 1.94456 1.92488 1.87412 1.98104 2.11460 2.13445 2.03396 2.13099 2.07521 2.07699 2.13371 2.08519 2.06424 2.09180 2.10001 2.09137 2.08860 2.10165 2.09291 2.08729 2.09659 2.09841 1.90672 1.80572 2.00572 1.88361 1.94240 1.91158 2.09291 2.21172 1.97836 2.20228 1.98054 2.10037 2.01598 1.93262 1.94287 1.85703 1.88768 1.91665 1.92727 1.95675 1.94789 1.95595 1.86172 1.87424 1.86151 -0.00180 3.11214 3.09135 -0.07789 -0.00049 -3.04510 -3.09120 0.14738 -1.27780 0.78307 2.98549 1.80319 -2.41913 -0.21671 -0.00402 3.13256 -3.14006 -0.00348 0.00258 3.04151 -3.13402 -0.09508 0.00340 -3.10895 3.14049 0.02814 -2.32743 0.83474 -0.32929 2.83288 1.77442 -1.34660 1.06762 3.07047 -1.12967 -0.92280 1.08005 -3.12009 -3.05493 -1.05208 1.03097 -3.12087 0.01831 0.00128 3.14046 3.12255 -0.00873 0.00064 -3.13064 -0.00480 3.13501 3.13921 -0.00416 0.00096 -3.13228 3.13237 -0.00088 0.00633 -3.09006 -3.13349 0.05330 -0.00446 3.09189 3.12883 -0.05801 -2.67106 1.52472 -0.56186 0.51602 -1.57139 2.62521 -1.29469 1.82434 2.80977 -0.35439 0.72845 -2.43571 3.08134 -0.05853 -0.08155 3.06176 3.04123 -0.09875 -1.02212 1.07847 -3.10414 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 2.54141 2.53260 3.05340 2.56709 2.05067 2.60759 2.05059 2.60683 1.91559 1.94387 2.33039 3.06608 3.16285 2.65350 2.65793 2.63259 2.06632 2.63118 2.07031 2.63686 2.06350 2.63737 2.06320 2.84244 2.08092 2.08351 2.77036 2.06525 2.72017 2.29192 2.61262 2.67814 2.07707 2.07926 2.07289 2.52869 2.53742 2.52833 1.82943 2.19427 2.25829 2.28273 1.85736 2.14308 2.28805 1.84921 2.14591 1.94583 2.12736 2.20962 1.94294 2.12618 2.20943 1.82649 1.90629 1.94456 1.92488 1.87412 1.98104 2.11460 2.13445 2.03396 2.13099 2.07520 2.07699 2.13371 2.08519 2.06424 2.09180 2.10001 2.09137 2.08860 2.10165 2.09291 2.08729 2.09659 2.09841 1.90672 1.80572 2.00574 1.88361 1.94240 1.91157 2.09292 2.21171 1.97836 2.20228 1.98054 2.10037 2.01599 1.93262 1.94287 1.85703 1.88768 1.91666 1.92727 1.95675 1.94789 1.95595 1.86172 1.87424 1.86150 -0.00181 3.11214 3.09134 -0.07789 -0.00049 -3.04511 -3.09120 0.14737 -1.27779 0.78309 2.98550 1.80320 -2.41911 -0.21670 -0.00400 3.13257 -3.14007 -0.00349 0.00258 3.04153 -3.13403 -0.09509 0.00341 -3.10895 3.14049 0.02814 -2.32742 0.83474 -0.32928 2.83289 1.77443 -1.34659 1.06762 3.07046 -1.12967 -0.92280 1.08004 -3.12010 -3.05493 -1.05209 1.03096 -3.12087 0.01830 0.00128 3.14046 3.12256 -0.00873 0.00065 -3.13064 -0.00481 3.13501 3.13921 -0.00416 0.00096 -3.13228 3.13237 -0.00088 0.00634 -3.09006 -3.13349 0.05330 -0.00446 3.09189 3.12883 -0.05801 -2.67109 1.52470 -0.56189 0.51599 -1.57141 2.62519 -1.29469 1.82435 2.80977 -0.35438 0.72846 -2.43569 3.08132 -0.05856 -0.08157 3.06174 3.04123 -0.09875 -1.02207 1.07852 -3.10409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000104 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.704080e-11 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 1 1 1 2 2 2 3 3 6 7 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 18 18 21 21 25 25 27 28 28 28 34 34 34 6 7 8 3 4 7 5 6 24 23 9 10 18 11 12 13 14 15 16 17 33 17 32 34 19 20 21 22 25 26 27 28 29 30 31 35 36 37 1.3449 1.3402 1.6158 1.3584 1.0852 1.3799 1.0851 1.3795 1.0137 1.0287 1.2332 1.6225 1.6737 1.4042 1.4065 1.3931 1.0935 1.3924 1.0956 1.3954 1.092 1.3956 1.0918 1.5042 1.1012 1.1025 1.466 1.0929 1.4395 1.2128 1.3825 1.4172 1.0991 1.1003 1.0969 1.3381 1.3427 1.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 9 9 10 8 8 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 8 8 8 19 19 20 18 18 22 21 21 26 25 27 27 27 29 29 30 17 17 17 35 35 36 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 18 18 18 21 21 21 25 25 25 27 28 28 28 28 28 28 34 34 34 34 34 34 7 8 8 4 7 7 5 6 6 3 24 24 2 23 23 9 10 18 10 18 18 11 12 12 13 14 14 15 16 16 17 33 33 17 32 32 15 34 34 19 20 21 20 21 21 22 25 25 26 27 27 28 29 30 31 30 31 31 35 36 37 36 37 37 104.8186 125.7226 129.3905 130.7911 106.4186 122.7895 131.096 105.9521 122.9513 111.4878 121.8887 126.6019 111.3224 121.8208 126.5909 104.6501 109.2225 111.4149 110.2876 107.3791 113.5053 121.1575 122.2952 116.5375 122.0966 118.9005 119.0027 122.2525 119.4727 118.2723 119.8516 120.3215 119.8268 119.6678 120.4156 119.9149 119.5932 120.126 120.2299 109.2469 103.46 114.9195 107.9231 111.2915 109.5254 119.915 126.722 113.3519 126.1814 113.4764 120.3421 115.5073 110.7312 111.3185 106.3999 108.156 109.8161 110.4242 112.1136 111.6058 112.0679 106.6685 107.3861 106.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 18 18 1 1 1 9 9 9 10 10 10 8 8 12 12 8 8 11 11 10 10 14 14 10 10 16 16 11 11 33 33 12 12 32 32 13 13 13 15 15 15 8 8 19 19 20 20 18 18 22 22 21 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 25 25 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 34 34 34 34 34 34 21 21 21 21 21 21 25 25 25 25 27 27 28 28 3 24 3 24 2 23 2 23 9 10 18 9 10 18 5 6 5 6 1 23 1 23 1 24 1 24 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 13 14 13 14 15 16 15 16 17 33 17 33 17 32 17 32 15 34 15 34 13 34 13 34 35 36 37 35 36 37 22 25 22 25 22 25 26 27 26 27 28 28 29 30 -0.1033 178.3123 177.1213 -4.463 -0.0283 -174.4714 -177.1127 8.4442 -73.2126 44.8668 171.0561 103.3149 -138.6057 -12.4163 -0.2302 179.4824 -179.9123 -0.1996 0.1477 174.2659 -179.566 -5.4478 0.1946 -178.1296 179.9366 1.6124 -133.352 47.827 -18.8668 162.3121 101.6665 -77.1546 61.1702 175.9248 -64.7254 -52.8724 61.8822 -178.7679 -175.0345 -60.2799 59.07 -178.8126 1.049 0.0735 179.9351 178.9092 -0.5002 0.0369 -179.3726 -0.2753 179.6229 179.8633 -0.2386 0.0552 -179.4666 179.4715 -0.0504 0.3629 -177.0476 -179.5357 3.0537 -0.2556 177.1522 179.2686 -3.3235 -153.0404 87.3602 -32.1924 29.5656 -90.0338 150.4136 -74.1804 104.5268 160.988 -20.3048 41.7371 -139.5557 176.5478 -3.3536 -4.6727 175.4258 174.2496 -5.6582 -58.5632 61.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 405 A 383 A 383 655 405 81 80 1770.1727905802 37 37 37 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 -0.0287259479 0.000000 2.246116 0.000000 2.251823 1.358445 0.000000 3.270321 1.085166 2.224651 0.000000 3.276748 2.227279 1.085128 2.780669 0.000000 1.344855 2.185946 1.379473 3.255599 2.169991 0.000000 1.340193 1.379875 2.192962 2.168751 3.262770 2.127603 0.000000 1.615788 3.826151 3.812570 4.796807 4.772195 2.637587 2.674941 0.000000 2.267030 4.324390 4.209606 5.287957 5.091619 3.036916 3.283851 1.233188 0.000000 2.639986 4.778875 4.434337 5.804242 5.212596 3.127851 3.847530 1.622496 2.353883 0.000000 3.819525 5.990814 5.494317 7.047664 6.161717 4.124819 5.098561 2.638505 2.803717 1.404172 0.000000 3.122531 4.876232 4.512582 5.829957 5.195328 3.409030 4.126387 2.655055 3.636023 1.406517 2.390560 0.000000 4.971096 7.030957 6.412162 8.086167 6.951983 5.088120 6.243275 3.937078 4.190315 2.447705 1.393108 2.773908 0.000000 4.106472 6.305703 5.844076 7.357615 6.527920 4.471507 5.368567 2.805506 2.493246 2.156715 1.093452 3.386413 2.147913 0.000000 4.453143 6.099742 5.585212 7.039574 6.102693 4.521455 5.470743 3.949151 4.792850 2.450948 2.778028 1.392363 2.412111 3.871415 0.000000 2.870118 4.252242 4.073552 5.103296 4.795649 3.223069 3.574300 2.843281 3.991730 2.166758 3.391734 1.095561 3.869220 4.303562 2.141027 0.000000 5.230826 7.079116 6.451932 8.084019 6.925600 5.255181 6.401475 4.456173 5.016466 2.833846 2.413083 2.410428 1.395367 3.398079 1.395637 3.393006 0.000000 2.717888 4.499701 4.924955 5.250146 5.978414 4.006720 3.133477 1.673714 2.356921 2.756801 3.693912 3.494088 4.897340 3.803482 4.748402 3.452237 5.337702 0.000000 2.955448 4.380878 5.006880 4.997488 6.080723 4.278990 3.022981 2.286697 2.602524 3.685028 4.578657 4.481542 5.860888 4.515674 5.785581 4.343028 6.377541 1.101173 0.000000 3.603070 5.540537 5.852445 6.326742 6.875025 4.801949 4.188042 2.208166 2.574752 2.902568 3.454859 3.791725 4.597163 3.412201 4.859341 4.007118 5.199574 1.102547 1.781977 0.000000 3.259579 4.662001 5.221101 5.278181 6.257317 4.482789 3.390306 2.649188 3.654545 3.253113 4.378024 3.395928 5.336378 4.781438 4.559517 3.023017 5.416035 1.466011 2.129351 2.108374 0.000000 3.886062 5.393680 5.792130 6.055289 6.765752 4.962378 4.208163 3.129765 4.194633 3.178877 4.190093 3.034147 4.904996 4.755722 3.956274 2.753473 4.810694 2.222979 3.098426 2.484013 1.092882 0.000000 2.075572 2.157402 3.189349 2.583488 4.238178 3.110282 1.028650 2.936020 3.588369 4.229285 5.498820 4.515300 6.676421 5.735132 5.885545 3.905243 6.842522 2.802874 2.495608 3.892755 2.899105 3.852784 0.000000 2.067977 3.170086 2.144304 4.219187 2.576047 1.013684 3.096932 2.860750 3.117446 2.902299 3.634923 3.216863 4.456259 4.004991 4.118683 3.313493 4.662618 4.433929 4.848722 5.057978 4.985485 5.310323 4.037640 0.000000 3.763781 4.459743 5.314781 4.796186 6.332805 4.933486 3.361659 3.702203 4.690171 4.463574 5.703941 4.391871 6.646174 6.130234 5.551645 3.710106 6.584834 2.597072 2.756367 3.391174 1.439451 2.124508 2.610092 5.632234 0.000000 4.740278 5.187555 6.051028 5.391864 6.995574 5.784481 4.280414 4.760680 5.822399 5.281777 6.524589 4.929958 7.306401 7.066684 5.913619 4.131913 7.044243 3.718697 3.953252 4.402369 2.367326 2.590008 3.578178 6.467320 1.212830 0.000000 3.605701 3.854760 4.938088 4.014427 5.967088 4.779499 2.821662 3.862857 4.626441 5.014029 6.262302 5.168422 7.369640 6.529631 6.457970 4.493087 7.457342 2.869191 2.506673 3.804982 2.359883 3.320296 1.835212 5.625684 1.382544 2.253107 0.000000 4.755391 4.402324 5.650160 4.204515 6.584444 5.783888 3.720488 5.233150 5.968458 6.363142 7.647080 6.387266 8.723018 7.937221 7.632871 5.589469 8.720125 4.280175 3.830538 5.179593 3.650408 4.486521 2.768980 6.704582 2.367998 2.618343 1.417210 0.000000 5.650120 5.483165 6.705106 5.301245 7.654225 6.750885 4.721193 5.908846 6.646882 6.974578 8.206672 6.982772 9.244276 8.487726 8.167803 6.215242 9.230662 4.719243 4.285828 5.467160 3.961818 4.685906 3.738510 7.633592 2.653981 2.621607 2.078315 1.099138 0.000000 4.907143 4.241323 5.468221 3.923296 6.307765 5.762884 3.819855 5.596038 6.449654 6.564020 7.918075 6.372092 8.901046 8.330636 7.546218 5.450013 8.740480 4.851339 4.574701 5.812912 4.045846 4.739030 3.043271 6.689860 2.686834 2.601825 2.086370 1.100295 1.781137 0.000000 4.946410 4.330988 5.651816 3.987901 6.549153 5.915431 3.790047 5.546739 6.100502 6.848204 8.097575 7.021153 9.262549 8.278115 8.329467 6.270988 9.368381 4.705828 4.041795 5.616497 4.378953 5.323729 2.872126 6.881136 3.268259 3.691254 2.022268 1.096926 1.796887 1.804513 0.000000 5.109375 6.476519 5.986262 7.329788 6.420488 5.102172 5.973115 4.815820 5.755082 3.436277 3.869794 2.161003 3.402473 4.963182 1.091798 2.464142 2.158625 5.496892 6.523217 5.689190 5.058021 4.365743 6.368102 4.763643 5.855920 6.009770 6.843307 7.893599 8.400891 7.669824 8.661064 0.000000 5.900737 7.985111 7.316143 9.053916 7.809246 5.978244 7.199531 4.799184 4.844536 3.432881 2.160808 3.865851 1.091956 2.474586 3.402086 4.961143 2.157571 5.727544 6.644208 5.288842 6.271542 5.838863 7.635271 5.276577 7.625621 8.307383 8.328185 9.703803 10.201456 9.930892 10.214754 4.304659 0.000000 6.675638 8.416284 7.708275 9.401270 8.062359 6.580431 7.827136 5.959550 6.484089 4.337111 3.791963 3.790917 2.513241 4.659545 2.514780 4.654471 1.504156 6.803616 7.858387 6.610571 6.788071 6.075283 8.287487 5.914708 7.912546 8.248382 8.860845 10.082954 10.559525 10.038967 10.777186 2.721225 2.717191 0.000000 7.224748 8.814306 8.203463 9.725756 8.561968 7.185221 8.246306 6.599492 7.303222 5.012303 4.745180 4.157788 3.604866 5.700638 2.781638 4.799101 2.359756 7.253369 8.338804 7.117401 6.966029 6.125157 8.633182 6.633030 7.954071 8.092487 9.027188 10.150394 10.556364 10.011106 10.940579 2.482913 3.942435 1.338128 0.000000 7.041710 8.613158 7.728995 9.597294 7.907130 6.688321 8.212217 6.542094 6.980474 4.959780 4.409616 4.425313 3.187549 5.214642 3.211085 5.237007 2.356446 7.615244 8.620198 7.522682 7.679803 7.066366 8.806211 5.901890 8.748744 9.116212 9.593604 10.792898 11.366655 10.684830 11.425509 3.315766 3.271844 1.342747 2.150419 0.000000 7.526906 9.424635 8.743820 10.438141 9.143876 7.530943 8.727791 6.591926 6.965565 5.010003 4.164879 4.735431 2.791048 4.818332 3.596273 5.683792 2.358969 7.330033 8.375888 6.943621 7.427967 6.691207 9.132741 6.843962 8.658368 9.036634 9.621883 10.898218 11.308731 10.953924 11.585257 3.929654 2.501865 1.337933 2.156520 2.150093 0.000000 C14H15BF3N2O2(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 0 295.9682095999999 AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:1.7124,1.5017,.4041;3.2709,2.4785,-.8851;2.1531,3.248,-.9476;4.2384,2.5936,-1.3629;1.9496,4.168,-1.4859;1.2171,2.6223,-.1505;2.9705,1.4214,-.0507;.9354,.5417,1.4459;.9211,1.1759,2.5034;-.5786,.2946,.9175;-1.6782,.4104,1.7831;-.8609,-.0675,-.412;-2.9839,.1789,1.3563;-1.5028,.689,2.8259;-2.1587,-.3009,-.8589;-.0378,-.1816,-1.1259;-3.2283,-.1748,.0288;1.7849,-.8735,1.7231;2.765,-.6287,2.1614;1.1864,-1.3852,2.4948;1.9277,-1.7473,.5546;1.0715,-2.3256,.1986;3.5683,.6082,.1483;.2602,2.9188,.0046;3.112,-1.9318,-.2425;3.2369,-2.701,-1.1719;4.1672,-1.1265,.1442;5.3927,-1.3621,-.5274;5.7201,-2.4018,-.3864;5.2991,-1.1756,-1.6078;6.1259,-.6778,-.083;-2.3428,-.5891,-1.8958;-3.8172,.2713,2.0559;-4.6402,-.3613,-.4552;-4.7112,-1.2117,-1.4859;-5.1764,.7965,-.8735;-5.4433,-.8306,.5064; 0.4989614 0.1291502 0.1166766 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= 402 402 402 402 402 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1125.69484336290 -1125.69484336 1 0.7587 1.115639472435e+03 -6.173956957712e+03 2.162478577281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572525936 LenY= 1572361470 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. 0.7587 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11195 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 1.93D+02 4.07D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 2.00D+01 5.11D-01. 111 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 4.35D-01 1.67D-01. 111 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 8.90D-03 1.91D-02. 111 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.05D-04 1.14D-03. 111 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 8.71D-07 9.73D-05. 111 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 8.34D-09 7.69D-06. 71 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 7.09D-11 5.61D-07. 4 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 5.65D-13 4.41D-08. 3 vectors produced by pass 9 Test12= 4.87D-14 1.00D-09 XBig12= 5.64D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 855 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.179 -0.913 146.692 -16.448 5.184 158.121 220.757 -2.558 164.173 -14.046 11.991 198.370 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 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H C F F F 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 13 19 19 19 -0.00575 -0.00011 0.00021 -0.00000 0.00001 0.00226 -0.00067 0.04918 0.00108 -0.00459 0.00127 0.00266 -0.00035 -0.00004 -0.00016 0.00022 0.00071 -0.01944 0.00317 0.01290 0.13129 -0.01064 0.00011 0.00001 -0.04907 0.07581 -0.00317 -0.00126 0.00089 0.00073 -0.00000 0.00002 0.00000 -0.00007 0.00004 0.00024 -0.00000 -6.46743 -0.12636 0.24000 -0.00781 0.05127 0.72891 -0.21756 70.54544 4.80815 -5.16246 1.42865 2.99474 -0.39733 -0.18989 -0.17437 1.00399 0.79840 -21.85893 14.17412 57.65480 147.59929 -47.54897 0.47808 0.02990 -55.16463 -45.95654 1.92084 -1.41466 3.96410 3.24283 -0.00054 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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) 0 2-A -1125.6948434 0.758664 0. 0.750044 6.78E-9 7.994E-7 0.2835109 0.3037686 -1125.3910748 -1125.3901306 -1125.4649938 3.6026146,4.6263888,-8.2290034,-9.7261415,-0.8222821,2.5300794 C01 [X(C14H15B1F3N2O2)] -2.5120535 2.2421584 -0.7892327 0.4004972 -0.066146 -0.0292855 -0.035377 0.3417665 0.0646001 -0.1195434 0.1471986 0.10864 -0.0484083 -0.0520675 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AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:-1.5826,1.3901,-.5459;-3.4434,2.5222,.0025;-2.3888,3.3542,.2045;-4.5072,2.6771,.1508;-2.3462,4.3785,.5602;-1.2647,2.6313,-.1375;-2.9186,1.3318,-.4575;-.5414,.2792,-1.0869;-.2214,.6729,-2.2109;.7557,.2437,-.1129;2.0582,.2392,-.6374;.6422,.1915,1.2881;3.1851,.1844,.1799;2.1913,.2776,-1.722;1.7557,.1386,2.1223;-.3519,.1821,1.7484;3.0359,.1377,1.5664;-1.2792,-1.2118,-1.2707;-2.0909,-1.1265,-2.01;-.4853,-1.8387,-1.7093;-1.7549,-1.8232,-.0261;-1.0391,-2.2588,.6755;-3.4362,.4599,-.631;-.3028,2.9458,-.0788;-3.1191,-1.9056,.4258;-3.5085,-2.4649,1.429;-4.0159,-1.2674,-.4107;-5.3836,-1.4288,-.0762;-5.6595,-2.4927,-.0693;-5.6044,-1.0108,.9173;-5.9559,-.9012,-.8492;1.6327,.0901,3.2061;4.1848,.1762,-.2594;4.2482,.1454,2.4569;4.017,-.4596,3.6278;4.6447,1.3964,2.7414;5.2928,-.4682,1.8892; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H15BF3N2O2)] 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 0 295.9682095999999 AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:-1.5826,1.3901,-.5459;-3.4434,2.5222,.0025;-2.3887,3.3542,.2045;-4.5072,2.6771,.1508;-2.3462,4.3785,.5602;-1.2647,2.6313,-.1375;-2.9186,1.3318,-.4575;-.5414,.2792,-1.0869;-.2214,.6729,-2.2109;.7557,.2437,-.1129;2.0582,.2392,-.6374;.6422,.1915,1.2881;3.1851,.1844,.1799;2.1913,.2776,-1.722;1.7557,.1386,2.1223;-.3519,.1821,1.7484;3.0359,.1377,1.5664;-1.2792,-1.2118,-1.2707;-2.0909,-1.1265,-2.01;-.4853,-1.8387,-1.7093;-1.7549,-1.8232,-.0261;-1.0391,-2.2588,.6755;-3.4362,.4599,-.631;-.3028,2.9458,-.0788;-3.1191,-1.9056,.4258;-3.5085,-2.4649,1.429;-4.0159,-1.2674,-.4107;-5.3836,-1.4288,-.0762;-5.6595,-2.4927,-.0693;-5.6044,-1.0108,.9173;-5.9559,-.9012,-.8492;1.6327,.0901,3.2061;4.1848,.1762,-.2594;4.2482,.1454,2.4569;4.017,-.4596,3.6278;4.6447,1.3964,2.7414;5.2928,-.4682,1.8892; chk=33_COOMe_p.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 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 12 1 1 12 1 1 1 12 16 16 12 1 1 1 1 1 12 19 19 19 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "33_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 892 A 892 1377 1017 81 80 1770.1727905802 37 37 37 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 -0.0287259479 0.000000 2.246116 0.000000 2.251823 1.358445 0.000000 3.270321 1.085166 2.224651 0.000000 3.276748 2.227279 1.085128 2.780669 0.000000 1.344855 2.185946 1.379473 3.255599 2.169991 0.000000 1.340193 1.379875 2.192962 2.168751 3.262770 2.127603 0.000000 1.615788 3.826151 3.812570 4.796807 4.772195 2.637587 2.674941 0.000000 2.267030 4.324390 4.209606 5.287957 5.091619 3.036916 3.283851 1.233188 0.000000 2.639986 4.778875 4.434337 5.804242 5.212596 3.127851 3.847530 1.622496 2.353883 0.000000 3.819525 5.990814 5.494317 7.047664 6.161717 4.124819 5.098561 2.638505 2.803717 1.404172 0.000000 3.122531 4.876232 4.512582 5.829957 5.195328 3.409030 4.126387 2.655055 3.636023 1.406517 2.390560 0.000000 4.971096 7.030957 6.412162 8.086167 6.951983 5.088120 6.243275 3.937078 4.190315 2.447705 1.393108 2.773908 0.000000 4.106472 6.305703 5.844076 7.357615 6.527920 4.471507 5.368567 2.805506 2.493246 2.156715 1.093452 3.386413 2.147913 0.000000 4.453143 6.099742 5.585212 7.039574 6.102693 4.521455 5.470743 3.949151 4.792850 2.450948 2.778028 1.392363 2.412111 3.871415 0.000000 2.870118 4.252242 4.073552 5.103296 4.795649 3.223069 3.574300 2.843281 3.991730 2.166758 3.391734 1.095561 3.869220 4.303562 2.141027 0.000000 5.230826 7.079116 6.451932 8.084019 6.925600 5.255181 6.401475 4.456173 5.016466 2.833846 2.413083 2.410428 1.395367 3.398079 1.395637 3.393006 0.000000 2.717888 4.499701 4.924955 5.250146 5.978414 4.006720 3.133477 1.673714 2.356921 2.756801 3.693912 3.494088 4.897340 3.803482 4.748402 3.452237 5.337702 0.000000 2.955448 4.380878 5.006880 4.997488 6.080723 4.278990 3.022981 2.286697 2.602524 3.685028 4.578657 4.481542 5.860888 4.515674 5.785581 4.343028 6.377541 1.101173 0.000000 3.603070 5.540537 5.852445 6.326742 6.875025 4.801949 4.188042 2.208166 2.574752 2.902568 3.454859 3.791725 4.597163 3.412201 4.859341 4.007118 5.199574 1.102547 1.781977 0.000000 3.259579 4.662001 5.221101 5.278181 6.257317 4.482789 3.390306 2.649188 3.654545 3.253113 4.378024 3.395928 5.336378 4.781438 4.559517 3.023017 5.416035 1.466011 2.129351 2.108374 0.000000 3.886062 5.393680 5.792130 6.055289 6.765752 4.962378 4.208163 3.129765 4.194633 3.178877 4.190093 3.034147 4.904996 4.755722 3.956274 2.753473 4.810694 2.222979 3.098426 2.484013 1.092882 0.000000 2.075572 2.157402 3.189349 2.583488 4.238178 3.110282 1.028650 2.936020 3.588369 4.229285 5.498820 4.515300 6.676421 5.735132 5.885545 3.905243 6.842522 2.802874 2.495608 3.892755 2.899105 3.852784 0.000000 2.067977 3.170086 2.144304 4.219187 2.576047 1.013684 3.096932 2.860750 3.117446 2.902299 3.634923 3.216863 4.456259 4.004991 4.118683 3.313493 4.662618 4.433929 4.848722 5.057978 4.985485 5.310323 4.037640 0.000000 3.763781 4.459743 5.314781 4.796186 6.332805 4.933486 3.361659 3.702203 4.690171 4.463574 5.703941 4.391871 6.646174 6.130234 5.551645 3.710106 6.584834 2.597072 2.756367 3.391174 1.439451 2.124508 2.610092 5.632234 0.000000 4.740278 5.187555 6.051028 5.391864 6.995574 5.784481 4.280414 4.760680 5.822399 5.281777 6.524589 4.929958 7.306401 7.066684 5.913619 4.131913 7.044243 3.718697 3.953252 4.402369 2.367326 2.590008 3.578178 6.467320 1.212830 0.000000 3.605701 3.854760 4.938088 4.014427 5.967088 4.779499 2.821662 3.862857 4.626441 5.014029 6.262302 5.168422 7.369640 6.529631 6.457970 4.493087 7.457342 2.869191 2.506673 3.804982 2.359883 3.320296 1.835212 5.625684 1.382544 2.253107 0.000000 4.755391 4.402324 5.650160 4.204515 6.584444 5.783888 3.720488 5.233150 5.968458 6.363142 7.647080 6.387266 8.723018 7.937221 7.632871 5.589469 8.720125 4.280175 3.830538 5.179593 3.650408 4.486521 2.768980 6.704582 2.367998 2.618343 1.417210 0.000000 5.650120 5.483165 6.705106 5.301245 7.654225 6.750885 4.721193 5.908846 6.646882 6.974578 8.206672 6.982772 9.244276 8.487726 8.167803 6.215242 9.230662 4.719243 4.285828 5.467160 3.961818 4.685906 3.738510 7.633592 2.653981 2.621607 2.078315 1.099138 0.000000 4.907143 4.241323 5.468221 3.923296 6.307765 5.762884 3.819855 5.596038 6.449654 6.564020 7.918075 6.372092 8.901046 8.330636 7.546218 5.450013 8.740480 4.851339 4.574701 5.812912 4.045846 4.739030 3.043271 6.689860 2.686834 2.601825 2.086370 1.100295 1.781137 0.000000 4.946410 4.330988 5.651816 3.987901 6.549153 5.915431 3.790047 5.546739 6.100502 6.848204 8.097575 7.021153 9.262549 8.278115 8.329467 6.270988 9.368381 4.705828 4.041795 5.616497 4.378953 5.323729 2.872126 6.881136 3.268259 3.691254 2.022268 1.096926 1.796887 1.804513 0.000000 5.109375 6.476519 5.986262 7.329788 6.420488 5.102172 5.973115 4.815820 5.755082 3.436277 3.869794 2.161003 3.402473 4.963182 1.091798 2.464142 2.158625 5.496892 6.523217 5.689190 5.058021 4.365743 6.368102 4.763643 5.855920 6.009770 6.843307 7.893599 8.400891 7.669824 8.661064 0.000000 5.900737 7.985111 7.316143 9.053916 7.809246 5.978244 7.199531 4.799184 4.844536 3.432881 2.160808 3.865851 1.091956 2.474586 3.402086 4.961143 2.157571 5.727544 6.644208 5.288842 6.271542 5.838863 7.635271 5.276577 7.625621 8.307383 8.328185 9.703803 10.201456 9.930892 10.214754 4.304659 0.000000 6.675638 8.416284 7.708275 9.401270 8.062359 6.580431 7.827136 5.959550 6.484089 4.337111 3.791963 3.790917 2.513241 4.659545 2.514780 4.654471 1.504156 6.803616 7.858387 6.610571 6.788071 6.075283 8.287487 5.914708 7.912546 8.248382 8.860845 10.082954 10.559525 10.038967 10.777186 2.721225 2.717191 0.000000 7.224748 8.814306 8.203463 9.725756 8.561968 7.185221 8.246306 6.599492 7.303222 5.012303 4.745180 4.157788 3.604866 5.700638 2.781638 4.799101 2.359756 7.253369 8.338804 7.117401 6.966029 6.125157 8.633182 6.633030 7.954071 8.092487 9.027188 10.150394 10.556364 10.011106 10.940579 2.482913 3.942435 1.338128 0.000000 7.041710 8.613158 7.728995 9.597294 7.907130 6.688321 8.212217 6.542094 6.980474 4.959780 4.409616 4.425313 3.187549 5.214642 3.211085 5.237007 2.356446 7.615244 8.620198 7.522682 7.679803 7.066366 8.806211 5.901890 8.748744 9.116212 9.593604 10.792898 11.366655 10.684830 11.425509 3.315766 3.271844 1.342747 2.150419 0.000000 7.526906 9.424635 8.743820 10.438141 9.143876 7.530943 8.727791 6.591926 6.965565 5.010003 4.164879 4.735431 2.791048 4.818332 3.596273 5.683792 2.358969 7.330033 8.375888 6.943621 7.427967 6.691207 9.132741 6.843962 8.658368 9.036634 9.621883 10.898218 11.308731 10.953924 11.585257 3.929654 2.501865 1.337933 2.156520 2.150093 0.000000 C14H15BF3N2O2(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 0 295.9682095999999 AuxInfo=1/0/N:28,13,15,11,12,21,18,2,3,17,10,25,1,34,8,35,36,37,7,6,26,27/E:(2,3)(4,5)(8,9)(16,17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,21.1/rA:37nC3C3C3HHNNB4HC3C3C3C3HC3HC3CHHC3HHHC3O1OCHHHHHCFFF/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s8;s18;s18;s18;s21;s7;s6;s21;s25;s25;s27;s28;s28;s28;s15;s13;s17;s34;s34;s34;/rC:1.7124,1.5017,.4041;3.2709,2.4785,-.8851;2.1531,3.248,-.9476;4.2384,2.5936,-1.3629;1.9496,4.168,-1.4859;1.2171,2.6223,-.1505;2.9705,1.4214,-.0507;.9354,.5417,1.4459;.9211,1.1759,2.5034;-.5786,.2946,.9175;-1.6782,.4104,1.7831;-.8609,-.0675,-.412;-2.9839,.1789,1.3563;-1.5028,.689,2.8259;-2.1587,-.3009,-.8589;-.0378,-.1816,-1.1259;-3.2283,-.1748,.0288;1.7849,-.8735,1.7231;2.765,-.6287,2.1614;1.1864,-1.3852,2.4948;1.9277,-1.7473,.5546;1.0715,-2.3256,.1986;3.5683,.6082,.1483;.2602,2.9188,.0046;3.112,-1.9318,-.2425;3.2369,-2.701,-1.1719;4.1672,-1.1265,.1442;5.3927,-1.3621,-.5274;5.7201,-2.4018,-.3864;5.2991,-1.1756,-1.6078;6.1259,-.6778,-.083;-2.3428,-.5891,-1.8958;-3.8172,.2713,2.0559;-4.6402,-.3613,-.4552;-4.7112,-1.2117,-1.4859;-5.1764,.7965,-.8735;-5.4433,-.8306,.5064; 0.4989614 0.1291502 0.1166766 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= 997 997 997 997 997 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1126.39209640234 -1126.52995674700 -0.137860344663 -1126.95445296606 -0.424496219065 -1126.95546608419 -0.001013118123 -1126.95550647820 -0.000040394014 -1126.95552744826 -0.000020970056 -1126.95552853480 -0.000001086547 -1126.95552894824 -0.000000413438 -1126.95552905100 -0.000000102762 -1126.95552909864 -0.000000047640 -1126.95552910832 -0.000000009673 -1126.95552911042 -0.000000002102 -1126.95552911079 -0.000000000373 -1126.95552911089 -0.000000000099 -1126.95552911 14 0.7584 1.121722971468e+03 -6.182205096967e+03 2.163382531757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570773728 LenY= 1569738422 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. 0.7584 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 C C C H H N N B H C C C C H C H C C H H C H H H C O O C H H H H H C F F F 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 13 1 1 13 1 1 1 13 17 17 13 1 1 1 1 1 13 19 19 19 -0.00462 -0.00011 0.00015 -0.00000 0.00001 0.00202 -0.00063 0.03652 0.00138 -0.00339 0.00088 0.00192 -0.00022 -0.00004 0.00001 0.00028 0.00036 -0.01626 0.00350 0.01428 0.04099 -0.01049 0.00010 0.00001 -0.03746 0.02466 -0.00465 -0.00100 0.00098 0.00081 -0.00001 0.00002 0.00001 -0.00005 0.00002 0.00017 -0.00001 -5.19045 -0.11897 0.16323 -0.00976 0.04648 0.65379 -0.20280 52.38712 6.17586 -3.80557 0.99120 2.16318 -0.24308 -0.16859 0.01096 1.26509 0.40653 -18.27969 15.64054 63.81978 46.07592 -46.88883 0.46505 0.02496 -42.11018 -14.95127 2.81807 -1.12390 4.36858 3.61934 -0.04511 0.06851 0.02450 -0.05412 0.09812 0.72511 -0.02572 -1.85208 -0.04245 0.05824 -0.00348 0.01659 0.23329 -0.07237 18.69303 2.20370 -1.35792 0.35369 0.77188 -0.08674 -0.06016 0.00391 0.45142 0.14506 -6.52265 5.58093 22.77248 16.44104 -16.73110 0.16594 0.00891 -15.02596 -5.33498 1.00556 -0.40104 1.55882 1.29147 -0.01610 0.02445 0.00874 -0.01931 0.03501 0.25874 -0.00918 -1.73135 -0.03968 0.05445 -0.00325 0.01551 0.21808 -0.06765 17.47446 2.06004 -1.26940 0.33063 0.72156 -0.08108 -0.05624 0.00365 0.42199 0.13560 -6.09745 5.21712 21.28799 15.36927 -15.64043 0.15513 0.00833 -14.04644 -4.98721 0.94001 -0.37489 1.45720 1.20728 -0.01505 0.02285 0.00817 -0.01805 0.03273 0.24187 -0.00858 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 -0.004268 -0.000959 -0.000636 -0.000444 -0.000619 -0.002205 -0.003140 -0.005620 -0.004751 0.003622 0.000798 0.003401 0.001907 0.001077 0.002907 0.002867 -0.000057 -0.030306 -0.000840 0.000621 -0.320483 0.023404 0.000289 -0.000849 -0.000945 -0.345238 -0.021065 0.004432 0.004991 0.002767 0.002934 0.001296 0.000943 0.000833 0.000634 0.001362 0.000658 0.006402 0.001945 0.001826 0.001073 0.001002 0.003115 0.004287 0.038681 0.002396 -0.001956 0.002095 -0.000894 -0.001493 -0.000775 -0.002112 -0.001895 0.002460 0.044627 -0.001692 -0.009099 0.339932 0.004165 0.004469 0.001867 -0.009164 0.216161 0.017881 -0.001648 -0.002401 -0.001733 -0.001162 -0.000925 -0.000473 -0.000356 -0.000470 -0.000687 -0.000302 -0.002133 -0.000986 -0.001190 -0.000629 -0.000383 -0.000910 -0.001148 -0.033061 0.002355 -0.001666 -0.002893 -0.002507 -0.000414 -0.000302 -0.000795 -0.000972 -0.002403 -0.014321 0.002532 0.008478 -0.019449 -0.027569 -0.004758 -0.001018 0.010110 0.129077 0.003184 -0.002784 -0.002590 -0.001034 -0.001771 -0.000371 -0.000469 -0.000477 -0.000164 -0.000676 -0.000356 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 -0.001314 0.001039 0.000775 0.000999 0.000004 -0.000777 0.003051 -0.045853 -0.003263 -0.002635 -0.000777 -0.000972 -0.001180 -0.001211 -0.000060 -0.005658 -0.001604 -0.037755 0.005733 0.001000 -0.278510 0.033120 0.005912 -0.001266 -0.003295 -0.227561 -0.027259 0.000940 -0.000285 0.002391 0.001528 -0.000458 -0.000375 -0.000071 -0.000119 -0.000682 -0.000150 -0.001344 -0.000434 0.000069 -0.000478 -0.000007 -0.000260 -0.001466 0.001427 -0.000743 -0.001164 -0.000986 -0.000758 -0.000047 -0.001355 0.000873 0.004172 0.000351 0.015809 0.006342 -0.010334 0.202468 0.032994 -0.001216 0.000251 -0.017968 0.211819 0.022397 0.000302 -0.000133 -0.002720 -0.000218 0.001120 -0.000310 0.000194 0.000473 0.000641 -0.000071 0.000050 -0.000954 -0.000687 -0.000769 -0.000601 -0.002271 -0.000858 -0.001496 0.005697 0.001535 -0.000429 -0.003355 0.000192 0.000648 0.000272 -0.002591 -0.000738 -0.032021 0.006785 0.001306 -0.556498 -0.006202 -0.000178 -0.000733 0.004224 -0.599323 -0.060411 -0.000661 0.000429 -0.000541 0.000058 -0.000164 0.000099 0.000011 -0.000114 -0.000190 0.000039 0.9034 0.102 0.4165 -0.4106 -0.0737 0.9088 -0.1234 0.992 0.0247 -0.005 -0.0015 0.0066 -0.676 -0.205 0.881 -0.241 -0.073 0.314 -0.225 -0.068 0.294 1 C 13 0.7369 -0.0364 0.675 -0.6049 0.4102 0.6825 0.3017 0.9113 -0.2803 -0.0014 -0.0012 0.0026 -0.189 -0.158 0.347 -0.067 -0.056 0.124 -0.063 -0.053 0.116 2 C 13 -0.3456 0.2722 0.8981 0.9026 -0.1655 0.3975 0.2568 0.9479 -0.1884 -0.0014 -7.0E-4 0.0022 -0.191 -0.1 0.292 -0.068 -0.036 0.104 -0.064 -0.033 0.097 3 C 13 0.7176 -0.0885 0.6908 -0.5496 0.5373 0.6397 0.4278 0.8387 -0.3369 -0.001 -9.0E-4 0.0019 -0.548 -0.461 1.009 -0.196 -0.165 0.36 -0.183 -0.154 0.337 4 H 1 0.9258 0.1294 0.3552 -0.3781 0.3253 0.8667 0.0034 0.9367 -0.3501 -6.0E-4 -6.0E-4 0.0012 -0.332 -0.323 0.654 -0.118 -0.115 0.234 -0.111 -0.108 0.218 5 H 1 0.7984 0.3097 0.5163 -0.5947 0.2712 0.7569 -0.0944 0.9113 -0.4007 -0.0027 -0.0015 0.0042 -0.103 -0.059 0.162 -0.037 -0.021 0.058 -0.034 -0.02 0.054 6 N 14 0.9064 -0.2808 0.3156 -0.2354 0.2846 0.9293 0.3508 0.9166 -0.1918 -0.0046 -0.001 0.0056 -0.177 -0.04 0.217 -0.063 -0.014 0.078 -0.059 -0.013 0.072 7 N 14 0.8159 0.5054 -0.2811 0.2278 0.1658 0.9595 -0.5315 0.8468 -0.0201 -0.0345 -0.033 0.0675 -5.909 -5.647 11.556 -2.109 -2.015 4.123 -1.971 -1.884 3.855 8 B 11 0.8504 0.4706 -0.2354 0.4822 -0.5182 0.7063 -0.2104 0.7142 0.6676 -0.0064 -0.0023 0.0087 -3.389 -1.244 4.633 -1.209 -0.444 1.653 -1.13 -0.415 1.545 9 H 1 0.2169 0.8257 -0.5207 0.4004 0.4112 0.8189 0.8903 -0.3861 -0.2415 -0.0036 -0.0015 0.0051 -0.485 -0.196 0.682 -0.173 -0.07 0.243 -0.162 -0.066 0.227 10 C 13 0.2584 0.1155 0.9591 0.8667 0.4109 -0.2829 -0.4268 0.9043 0.0061 -0.0032 8.0E-4 0.0025 -0.431 0.101 0.33 -0.154 0.036 0.118 -0.144 0.034 0.11 11 C 13 0.1362 0.6177 0.7746 0.1525 0.7595 -0.6324 0.9789 -0.2042 -0.0093 -0.0053 0.0017 0.0036 -0.713 0.229 0.485 -0.255 0.082 0.173 -0.238 0.076 0.162 12 C 13 0.2942 0.9489 -0.1145 0.0703 0.098 0.9927 0.9532 -0.3001 -0.0378 -0.0019 -4.0E-4 0.0023 -0.253 -0.053 0.306 -0.09 -0.019 0.109 -0.084 -0.018 0.102 13 C 13 0.4677 0.882 0.0581 0.3959 -0.2678 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3.11080 3.11578 3.11851 3.12130 3.13191 3.13611 3.14701 3.15203 3.15447 3.15692 3.17542 3.17750 3.18550 3.18920 3.19674 3.20167 3.20671 3.21496 3.22983 3.23511 3.24134 3.25009 3.25455 3.26176 3.27043 3.28370 3.28667 3.29243 3.29756 3.30415 3.30835 3.31543 3.31848 3.32727 3.32920 3.33915 3.34565 3.35121 3.35286 3.35876 3.36164 3.36746 3.37745 3.38242 3.38847 3.39216 3.39802 3.40237 3.40417 3.40896 3.41983 3.43215 3.43318 3.44192 3.44700 3.45431 3.46185 3.47771 3.47945 3.48816 3.48927 3.49641 3.50358 3.50875 3.51717 3.51967 3.52892 3.53322 3.54399 3.55363 3.55625 3.57205 3.57614 3.58077 3.58481 3.59292 3.59804 3.60408 3.61120 3.62505 3.63179 3.64121 3.64656 3.65182 3.66432 3.67252 3.68234 3.69809 3.70984 3.71512 3.71766 3.72680 3.74106 3.74232 3.74579 3.75570 3.76064 3.77077 3.77732 3.78353 3.79119 3.79601 3.80664 3.81307 3.81916 3.83141 3.83437 3.84113 3.84408 3.85221 3.85534 3.86743 3.87556 3.88427 3.89021 3.89526 3.90216 3.91274 3.92301 3.93989 3.94494 3.95337 3.95903 3.96890 3.97305 3.98407 3.98829 3.99161 3.99926 4.00315 4.01251 4.01983 4.02907 4.03064 4.03539 4.04302 4.05107 4.05834 4.06677 4.07543 4.07891 4.08523 4.08768 4.09329 4.09533 4.10344 4.11584 4.13030 4.13967 4.14011 4.14580 4.15109 4.16657 4.17622 4.18008 4.19265 4.20503 4.20940 4.21702 4.23589 4.24204 4.26041 4.26289 4.27138 4.27800 4.28723 4.30111 4.30617 4.31782 4.32562 4.33005 4.33543 4.33847 4.34810 4.35108 4.36741 4.37142 4.37474 4.39295 4.39888 4.40634 4.40984 4.41966 4.42762 4.43846 4.44776 4.45793 4.45965 4.46276 4.48206 4.49216 4.49489 4.50824 4.53324 4.54319 4.55945 4.56383 4.56845 4.59567 4.60692 4.61874 4.63238 4.64099 4.66120 4.66831 4.67557 4.68470 4.70687 4.71469 4.73665 4.74563 4.76239 4.77417 4.78537 4.79083 4.80167 4.80954 4.81733 4.82820 4.84012 4.85007 4.85844 4.87148 4.87912 4.89384 4.90276 4.91115 4.91624 4.92625 4.94170 4.97395 5.00064 5.00334 5.01582 5.02259 5.03095 5.04862 5.05337 5.06253 5.06410 5.07622 5.08077 5.08898 5.10653 5.11059 5.12917 5.14583 5.15098 5.16083 5.18454 5.19589 5.20303 5.23386 5.24404 5.25706 5.27021 5.28549 5.28822 5.31649 5.32554 5.33186 5.33669 5.34308 5.40666 5.41248 5.42298 5.43378 5.43620 5.44891 5.44989 5.47309 5.49181 5.49976 5.51120 5.53110 5.53961 5.55085 5.55855 5.56634 5.57973 5.60138 5.60575 5.61359 5.63598 5.65879 5.67745 5.69410 5.70767 5.72220 5.74704 5.77351 5.78019 5.79279 5.82280 5.82784 5.85482 5.86597 5.87406 5.89337 5.92332 5.94605 5.96877 6.07955 6.11103 6.23086 6.26919 6.28081 6.31008 6.34839 6.45750 6.47200 6.47905 6.49483 6.55485 6.67761 6.73236 6.83708 6.88492 6.90058 6.91529 6.94204 6.94399 6.94727 6.95588 6.95850 6.95880 6.96287 6.97117 6.97374 7.01354 7.04815 7.07494 7.09354 7.09554 7.12961 7.16520 7.18315 7.20122 7.23746 7.26743 7.46036 7.47183 7.50106 7.53185 7.57604 7.60809 7.71110 7.72062 8.38681 8.40731 8.42900 8.57307 8.57530 8.66940 8.79189 8.86796 8.87501 8.98153 9.04094 9.09803 9.10962 9.20506 9.25345 15.85644 22.79201 22.99288 23.00261 23.09198 23.23403 23.28436 23.31276 23.36287 23.38789 23.52712 23.62469 23.65059 23.71586 24.03328 33.02767 33.07217 44.06744 44.37679 57.33944 57.34349 57.41951 2-A. 6.2186 5.9995 -0.9143 8.6891 -123.9129 -121.0842 -129.5330 10.3391 -6.6606 -10.4158 0.9305 3.7591 -4.6896 10.3391 -6.6606 -10.4158 173.1483 63.6435 -29.2431 -17.3372 28.7866 -4.5281 -33.8765 3.2033 -14.6529 -31.0616 -7752.5990 -1752.5206 -924.7025 6.5264 -138.4227 132.4717 -127.6246 13.5255 -14.1634 -1679.1721 -1494.4078 -480.0627 -68.7632 8.5665 30.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1126.9555291 S2=0.758352 S2-1=0. 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