Gaussian 16 GINC-C-3PO STEFANO 1a_optimization_1 ES64L-G16RevC.02 31-Mar-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p opt freq rwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 281.1611609999999 0 1 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2201,-.1163,1.1643;-.0062,.9688,.6456;-1.2283,.6916,.3954;-1.7956,-.6946,.4853;-2.1749,-1.3823,-.6729;-1.8997,-1.3253,1.7293;-2.6251,-2.6979,-.5885;-2.0987,-.8901,-1.6455;-2.3698,-2.6356,1.8126;-1.6085,-.7892,2.6361;-2.7242,-3.3264,.6541;-2.8994,-3.2363,-1.4985;-2.454,-3.1203,2.7879;-3.0809,-4.3569,.7187;-2.1525,1.7933,-.0105;-3.5434,1.6201,.0177;-1.6318,3.0318,-.4158;-4.3943,2.6647,-.3427;-3.9686,.6652,.3333;-2.481,4.071,-.7807;-.5488,3.1635,-.4479;-3.8662,3.8909,-.7437;-5.4761,2.5173,-.3092;-2.0621,5.028,-1.1003;-4.5328,4.7077,-1.0306;1.1969,-1.3689,.0004;2.5973,.7576,.6509;.8925,-.8208,-1.2848;-.1591,-.6359,-1.3538;1.4256,.0976,-1.4162;1.3112,-1.8186,-2.3806;.6556,-1.7216,-3.2206;2.3156,-1.6119,-2.6863;1.2534,-2.8155,-1.9962;3.0578,1.5921,1.717;3.8058,1.0727,2.2788;2.2369,1.8377,2.3578;3.6587,2.8847,1.1342;4.2072,3.3981,1.8961;4.3153,2.6398,.3256;2.8711,3.5143,.7761; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-104226.inp" -scrdir="/tmp/" chk=42_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nproc=16 #p opt freq rwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=1/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a_optimization_1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 16 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.7176 1.71 1.71 1.2779 1.5005 1.4942 1.3994 1.3987 1.393 1.0927 1.3945 1.093 1.396 1.0924 1.3946 1.0924 1.0925 1.4019 1.4033 1.3947 1.0919 1.3908 1.0915 1.394 1.0924 1.3973 1.0925 1.0926 1.43 1.43 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 104.3356 99.2932 100.4275 127.2196 123.383 118.9985 117.6185 120.4574 119.8701 119.6275 120.1003 119.7586 120.1309 120.1263 119.7962 120.0773 120.1391 119.7441 120.1167 120.0962 119.7496 120.1533 119.892 120.0355 120.0723 121.1372 119.9769 118.8827 120.5001 120.0144 119.4825 120.5721 118.8947 120.5313 120.1382 119.6827 120.1791 120.1348 119.8119 120.0529 119.7705 120.1315 120.0978 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 53.8694 157.2319 35.0 -67.5039 92.0 -161.4279 -1.7738 178.2984 -110.2371 67.3154 69.6917 -112.7558 -164.3897 14.954 15.6783 -164.978 176.1275 -2.7097 -1.431 179.7319 -177.1103 2.7046 0.4627 -179.7225 1.2483 -178.6959 -179.9189 0.1369 0.691 -179.652 -179.1233 0.5337 -0.0905 179.7746 179.8535 -0.2814 -0.8792 179.2558 179.4652 -0.3998 178.9279 -0.4422 -0.4228 -179.7929 -179.2226 1.2803 0.1358 -179.3613 0.422 -179.5745 179.7955 -0.201 0.153 -179.6174 179.6418 -0.1285 -0.1283 179.7066 179.8681 -0.297 -0.1579 -179.9928 179.6119 -0.223 -78.2698 41.7302 161.7302 92.9732 -27.0268 -147.0268 148.7114 -91.2885 28.7115 28.7115 148.7115 -91.2885 -91.2886 28.7115 148.7115 -166.6275 -46.6275 73.3725 -46.6275 73.3725 -166.6275 73.3725 -166.6275 -46.6275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00256 0.00296 0.00390 0.00767 0.01122 0.01239 0.01470 0.01749 0.02017 0.02085 0.02121 0.02130 0.02136 0.02144 0.02147 0.02151 0.02154 0.02158 0.02162 0.02164 0.02166 0.02176 0.02185 0.02307 0.02451 0.02968 0.03871 0.05100 0.05414 0.05455 0.05491 0.05514 0.05560 0.05701 0.05727 0.09061 0.11193 0.11328 0.13526 0.13776 0.15212 0.15765 0.15878 0.15937 0.15988 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16013 0.16024 0.16036 0.16073 0.16221 0.17860 0.18872 0.21124 0.21898 0.21987 0.22003 0.22008 0.22066 0.22503 0.22681 0.23450 0.23625 0.23797 0.24946 0.26009 0.26978 0.28497 0.28724 0.29643 0.31977 0.32937 0.33814 0.34025 0.34485 0.34514 0.34519 0.34527 0.34527 0.34532 0.34538 0.34540 0.34663 0.35113 0.36651 0.37153 0.37185 0.37227 0.37230 0.37235 0.37235 0.37269 0.37405 0.37546 0.39902 0.40206 0.41899 0.42046 0.42119 0.42497 0.44255 0.45545 0.45834 0.46015 0.46189 0.46407 0.46516 0.46709 0.46913 0.70091 0.87483 -1.34722328e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.21480 3.09195 3.13327 2.41162 2.83437 2.82931 2.64737 2.64382 2.63372 2.06503 2.63238 2.06590 2.63670 2.06422 2.63692 2.06409 2.06449 2.64911 2.65045 2.63515 2.06341 2.62916 2.06316 2.63497 2.06427 2.63979 2.06445 2.06473 2.69369 2.68051 2.08545 2.08284 2.85452 2.07978 2.07980 2.07914 2.09116 2.08747 2.85664 2.07942 2.07968 2.07991 1.87817 1.70306 1.69738 2.35466 2.16908 2.06513 2.04893 2.09711 2.10423 2.08170 2.10031 2.09053 2.09231 2.10045 2.09249 2.09019 2.09535 2.09026 2.09758 2.09655 2.08971 2.09692 2.09185 2.09592 2.09541 2.12142 2.08460 2.07681 2.10161 2.09565 2.08581 2.10402 2.07374 2.10540 2.09678 2.08907 2.09734 2.09564 2.09169 2.09585 2.09145 2.09571 2.09602 2.16256 2.07464 1.92486 1.90200 1.89587 1.87308 1.92917 1.93885 1.92080 1.93194 1.93250 1.89120 1.89306 1.89328 1.92246 1.91732 1.90082 1.86904 1.92715 1.92706 1.92246 1.93246 1.93128 1.89328 1.89120 1.89207 0.71841 2.46598 0.90241 -0.84925 1.37478 -3.00700 -0.09135 3.06031 -2.22392 0.89928 0.90770 -2.25230 -2.70674 0.40554 0.44422 -2.72668 3.11330 -0.01948 -0.01013 3.14027 -3.12963 0.02377 -0.00628 -3.13607 0.01738 -3.12669 -3.13304 0.00608 0.01546 -3.13019 -3.13792 -0.00039 -0.00817 3.13324 3.13592 -0.00586 -0.00821 3.13357 3.13746 -0.00395 3.10688 -0.01859 -0.00552 -3.13100 -3.11800 0.03177 -0.00496 -3.13838 0.01135 -3.12979 3.13691 -0.00423 0.00964 -3.13017 -3.14027 0.00309 -0.00665 3.13376 3.13449 -0.00828 -0.00381 3.13897 3.13601 -0.00440 -0.70209 1.34978 -2.81879 0.82320 -1.23153 2.93908 -3.12674 -1.03664 1.06368 1.04239 3.13249 -1.05038 -1.03493 1.05516 -3.12770 3.13344 -1.05565 1.04269 -1.03674 1.05735 -3.12749 1.02684 3.12093 -1.06391 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00014 0.00012 0.00012 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00006 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00013 0.00011 -0.00004 -0.00003 0.00004 0.00004 -0.00014 -0.00013 0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00006 -0.00004 -0.00005 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00010 0.00010 0.00007 0.00007 0.00007 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 3.21478 3.09195 3.13328 2.41163 2.83437 2.82930 2.64737 2.64381 2.63372 2.06503 2.63238 2.06590 2.63670 2.06422 2.63692 2.06409 2.06449 2.64912 2.65044 2.63515 2.06340 2.62916 2.06316 2.63497 2.06427 2.63979 2.06445 2.06473 2.69368 2.68053 2.08545 2.08285 2.85452 2.07978 2.07980 2.07913 2.09115 2.08746 2.85664 2.07942 2.07968 2.07990 1.87818 1.70306 1.69736 2.35468 2.16907 2.06514 2.04894 2.09709 2.10424 2.08171 2.10030 2.09053 2.09232 2.10044 2.09248 2.09021 2.09534 2.09026 2.09758 2.09655 2.08971 2.09692 2.09185 2.09592 2.09541 2.12142 2.08460 2.07681 2.10161 2.09565 2.08582 2.10402 2.07374 2.10539 2.09678 2.08908 2.09733 2.09564 2.09169 2.09585 2.09145 2.09571 2.09603 2.16255 2.07458 1.92486 1.90199 1.89588 1.87307 1.92918 1.93885 1.92081 1.93193 1.93250 1.89119 1.89306 1.89328 1.92245 1.91731 1.90081 1.86905 1.92716 1.92706 1.92247 1.93246 1.93129 1.89328 1.89120 1.89207 0.71854 2.46609 0.90237 -0.84928 1.37482 -3.00696 -0.09149 3.06018 -2.22388 0.89932 0.90772 -2.25227 -2.70679 0.40548 0.44418 -2.72673 3.11333 -0.01947 -0.01011 3.14028 -3.12966 0.02373 -0.00631 -3.13610 0.01737 -3.12670 -3.13303 0.00609 0.01547 -3.13019 -3.13791 -0.00038 -0.00818 3.13324 3.13590 -0.00586 -0.00820 3.13357 3.13748 -0.00394 3.10689 -0.01859 -0.00552 -3.13099 -3.11800 0.03177 -0.00497 -3.13838 0.01134 -3.12980 3.13691 -0.00424 0.00964 -3.13017 -3.14028 0.00309 -0.00665 3.13377 3.13449 -0.00828 -0.00380 3.13897 3.13601 -0.00441 -0.70197 1.34989 -2.81869 0.82327 -1.23146 2.93915 -3.12673 -1.03664 1.06367 1.04239 3.13248 -1.05039 -1.03493 1.05516 -3.12771 3.13347 -1.05563 1.04272 -1.03673 1.05736 -3.12748 1.02687 3.12096 -1.06388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000289 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.526911e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.7012 1.6362 1.6581 1.2762 1.4999 1.4972 1.4009 1.399 1.3937 1.0928 1.393 1.0932 1.3953 1.0923 1.3954 1.0923 1.0925 1.4018 1.4026 1.3945 1.0919 1.3913 1.0918 1.3944 1.0924 1.3969 1.0925 1.0926 1.4254 1.4185 1.1036 1.1022 1.5105 1.1006 1.1006 1.1002 1.1066 1.1046 1.5117 1.1004 1.1005 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 107.6113 97.5781 97.2528 134.9121 124.2793 118.3235 117.3948 120.1555 120.5634 119.2728 120.3386 119.7788 119.8806 120.3467 119.8906 119.7593 120.0545 119.763 120.1824 120.1232 119.7318 120.1445 119.8541 120.0876 120.0582 121.5482 119.4386 118.9923 120.4132 120.0721 119.5083 120.5515 118.8164 120.6304 120.1364 119.6951 120.1685 120.0712 119.8453 120.0834 119.8312 120.0754 120.0934 123.9055 118.8679 110.2864 108.9767 108.6254 107.3193 110.5332 111.0879 110.0539 110.6922 110.7242 108.3577 108.4642 108.4769 110.1487 109.8543 108.909 107.0882 110.4177 110.4122 110.149 110.7217 110.6545 108.4769 108.3579 108.4079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41.162 141.2903 51.7042 -48.6584 78.7692 -172.2884 -5.2337 175.343 -127.421 51.5247 52.0072 -129.0471 -155.0847 23.2359 25.4521 -156.2273 178.3787 -1.1162 -0.5806 179.9245 -179.3147 1.3617 -0.3598 -179.6834 0.9959 -179.1463 -179.5097 0.3481 0.886 -179.3468 -179.7895 -0.0223 -0.468 179.5216 179.6749 -0.3356 -0.4704 179.5401 179.7635 -0.2261 178.0114 -1.065 -0.3165 -179.3929 -178.6482 1.8203 -0.2844 -179.8159 0.6501 -179.324 179.7317 -0.2424 0.5526 -179.3458 -179.9245 0.1771 -0.3809 179.5514 179.5931 -0.4745 -0.2181 179.8496 179.6801 -0.2522 -40.2269 77.3369 -161.505 47.1659 -70.5617 168.3967 -179.1489 -59.3951 60.9443 59.7246 179.4784 -60.1822 -59.2974 60.4564 -179.2042 179.533 -60.4844 59.7418 -59.4007 60.5819 -179.1918 58.8336 178.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0301446326 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1611609999999 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0.000000 1.701198 0.000000 2.754685 1.276177 0.000000 3.324088 2.456511 1.499883 0.000000 4.462228 3.559809 2.514626 1.400926 0.000000 3.380369 3.093179 2.518140 1.399048 2.415916 0.000000 5.385636 4.766397 3.797065 2.424343 1.393705 2.789073 0.000000 4.890190 3.768459 2.719615 2.162723 1.092766 3.407194 2.157324 0.000000 4.538663 4.431856 3.798567 2.422193 2.787921 1.392993 2.415022 3.880681 0.000000 2.966859 2.947134 2.728392 2.162614 3.408675 1.093228 3.882293 4.312807 2.155770 0.000000 5.421234 5.121856 4.299931 2.800194 2.415996 2.416316 1.395282 3.405584 1.395399 3.405349 0.000000 6.330359 5.662950 4.668946 3.412079 2.155713 3.881378 1.092339 2.480375 3.406826 4.974600 2.161604 0.000000 5.011048 5.157131 4.671548 3.409574 3.880167 2.154683 3.406491 4.972918 1.092271 2.477327 2.161250 4.311438 0.000000 6.386910 6.193922 5.392396 3.892676 3.406468 3.406288 2.160714 4.307619 2.160506 4.306256 1.092482 2.492153 2.491124 0.000000 4.063811 2.383970 1.497206 2.560820 3.101406 3.694177 4.438057 2.889862 4.865707 3.943821 5.170761 5.127795 5.777807 6.234151 0.000000 5.229075 3.628683 2.530437 2.976351 3.211771 3.980751 4.329545 3.018469 4.917129 4.357001 5.066918 4.912709 5.813473 6.040737 1.401848 0.000000 4.483487 2.833312 2.504591 3.810222 4.282085 4.953781 5.660716 3.846553 6.181033 5.088237 6.480678 6.260612 7.084280 7.548306 1.402558 2.416262 0.000000 6.443633 4.780851 3.807856 4.357990 4.431494 5.361482 5.478977 4.034300 6.244087 5.703337 6.299669 5.897648 7.123212 7.212363 2.426705 1.394463 2.787692 0.000000 5.380892 3.960511 2.752404 2.642900 2.803020 3.420051 3.670606 2.901071 4.148365 3.906804 4.259069 4.293774 5.006223 5.171802 2.165979 1.091907 3.409819 2.153306 0.000000 5.854526 4.208865 3.789052 4.961644 5.253028 6.116964 6.575231 4.678312 7.278354 6.279923 7.479227 7.052231 8.191389 8.509805 2.426245 2.789381 1.391290 2.415265 3.881238 0.000000 3.981941 2.528337 2.687436 4.111524 4.686638 5.196399 6.078217 4.286910 6.479053 5.234564 6.854495 6.710524 7.350335 7.935639 2.152978 3.401096 1.091778 3.879415 4.306325 2.162291 0.000000 6.710442 5.016155 4.300949 5.185376 5.317951 6.289351 6.500917 4.760208 7.308012 6.541445 7.404417 6.897089 8.210870 8.365681 2.804216 2.416855 2.415527 1.394365 3.402677 1.396918 3.409499 0.000000 7.355687 5.733732 4.684002 4.996060 4.938171 5.880977 5.784659 4.594618 6.594480 6.269315 6.556894 6.107920 7.424989 7.368032 3.413740 2.155688 3.880028 1.092365 2.473426 3.407264 4.971734 2.160653 0.000000 6.420232 4.871030 4.658386 5.916858 6.209806 7.077754 7.550874 5.575160 8.274824 7.189734 8.484886 7.995994 9.185311 9.522677 3.414244 3.881818 2.154526 3.406380 4.973687 1.092463 2.491238 2.162125 4.311375 0.000000 7.771850 6.083666 5.393516 6.250203 6.308896 7.342313 7.436555 5.699332 8.321544 7.593786 8.367849 7.752644 9.216217 9.292985 3.896820 3.407208 3.405790 2.159862 4.303393 2.162350 4.313427 1.092606 2.490887 2.492374 0.000000 1.636190 2.693608 3.274081 3.197348 3.991678 3.158236 4.614174 4.516581 3.929701 3.129901 4.592103 5.468042 4.417615 5.438226 4.720134 5.754851 5.336562 7.062739 5.722083 6.723192 4.920422 7.480630 7.904056 7.357911 8.563799 0.000000 1.658053 2.527288 3.713980 4.546511 5.457552 4.895281 6.478701 5.614808 6.022618 4.602515 6.728597 7.292490 6.562502 7.689016 4.741044 6.081968 4.700971 7.133957 6.459636 5.999207 3.871312 7.101983 8.147676 6.310012 8.098866 2.472094 0.000000 2.703887 3.214086 3.569333 3.438381 3.758208 3.813762 4.363855 4.031822 4.426379 4.128502 4.671673 4.996824 5.100458 5.475186 4.835591 5.872017 5.341655 7.105502 5.911360 6.668363 4.904825 7.450242 7.957551 7.249894 8.501331 1.425438 2.916736 0.000000 2.858620 2.740429 2.889598 2.938935 3.120301 3.704268 3.977105 3.165566 4.461119 4.143615 4.576255 4.561640 5.305887 5.476834 3.965885 5.011724 4.415792 6.172753 5.159312 5.693228 4.044589 6.462846 7.045221 6.281282 7.494264 2.083399 3.030818 1.103571 0.000000 3.095373 3.787548 4.362660 4.459783 4.774160 4.862374 5.412602 4.912241 5.505565 5.069107 5.754520 5.970916 6.127572 6.521093 5.535569 6.683884 5.808570 7.845027 6.839105 7.108459 5.194101 8.031211 8.756551 7.549741 9.052172 2.066036 2.710545 1.102194 1.776769 0.000000 3.941531 4.421915 4.467417 3.827286 3.774810 3.988971 3.881772 4.182520 4.107408 4.527098 4.052326 4.348121 4.710846 4.622173 5.721314 6.518709 6.431468 7.785524 6.345975 7.706010 6.157639 8.311248 8.508465 8.376434 9.353299 2.385161 4.383290 1.510547 2.160791 2.166715 0.000000 4.807865 5.099603 5.059466 4.459456 4.103945 4.835805 4.153429 4.281378 4.893679 5.481372 4.566165 4.359634 5.571130 5.047669 6.144042 6.908117 6.755573 8.083198 6.789420 7.945218 6.482287 8.546902 8.792853 8.562095 9.541806 3.343158 5.009973 2.152475 2.497050 2.501937 1.100574 0.000000 4.280615 5.100424 5.290203 4.633922 4.717621 4.516370 4.681271 5.227763 4.497346 4.903951 4.576754 5.164248 4.871978 4.999051 6.634809 7.449602 7.349721 8.754136 7.228171 8.663290 7.016411 9.297189 9.472203 9.320801 10.354336 2.648231 4.707591 2.160534 3.079647 2.518946 1.100585 1.784805 0.000000 4.107999 4.370800 4.149707 3.187877 3.023994 3.230898 2.898961 3.626177 3.130802 3.934743 2.960249 3.434727 3.787167 3.531115 5.383912 5.983725 6.295848 7.281759 5.654414 7.533948 6.203323 7.969713 7.905693 8.315210 9.012100 2.660843 4.894816 2.160671 2.509893 3.083260 1.100234 1.785717 1.785868 0.000000 2.651815 3.187708 4.436024 5.533775 6.522731 5.912474 7.650437 6.595407 7.145076 5.477790 7.927412 8.479922 7.656644 8.925367 5.168001 6.532073 4.816319 7.409773 7.058635 5.953970 3.869109 7.165744 8.457606 6.070843 8.075333 3.830549 1.418464 4.315768 4.299443 4.034940 5.796278 6.383862 6.113185 6.285787 0.000000 2.810187 3.592839 4.859623 5.897774 7.031971 6.050697 8.103223 7.236846 7.275333 5.432054 8.213585 9.010855 7.650252 9.190085 5.651104 6.941932 5.411852 7.845409 7.393610 6.533541 4.564477 7.672078 8.852864 6.691779 8.580144 4.146990 2.077968 4.923830 5.036200 4.728902 6.332870 7.045595 6.530010 6.751315 1.106594 0.000000 2.985501 2.901960 4.047290 5.343319 6.309835 5.893684 7.549305 6.270756 7.210326 5.505016 7.945722 8.358698 7.809203 8.993115 4.488516 5.842274 3.938312 6.582737 6.490047 4.973403 2.971040 6.219379 7.644764 5.029202 7.082730 4.304020 2.072824 4.705287 4.431384 4.567402 6.205146 6.742305 6.681232 6.582055 1.104642 1.778529 0.000000 3.944549 4.523207 5.717305 6.781973 7.622843 7.232601 8.729185 7.584616 8.400035 6.873486 9.083104 9.469545 8.927179 10.049553 6.371369 7.766074 5.841380 8.563375 8.355997 6.866237 4.792502 8.173271 9.638981 6.797608 9.015233 4.783733 2.384730 4.980544 5.026203 4.378904 6.421716 6.843623 6.662968 7.101141 1.511668 2.162601 2.161058 0.000000 4.782373 5.232862 6.423999 7.599375 8.486032 8.057379 9.646989 8.413275 9.280450 7.628596 10.010142 10.401916 9.792925 11.000569 6.920574 8.293225 6.241089 8.972608 8.955308 7.120841 5.186422 8.457669 10.049931 6.918027 9.219844 5.786701 3.341352 6.046148 6.031170 5.473657 7.503240 7.926855 7.752287 8.150898 2.154519 2.497123 2.492404 1.100384 0.000000 4.167862 5.088960 6.302368 7.201253 8.042765 7.504829 9.035224 8.096363 8.571286 7.119913 9.279545 9.780374 9.009807 10.184250 7.132761 8.519999 6.744724 9.414410 9.016534 7.844007 5.725107 9.119206 10.475841 7.836395 9.999953 4.774233 2.659391 5.009240 5.282828 4.287317 6.339982 6.784230 6.402696 7.105741 2.161843 2.513417 3.080498 1.100521 1.785937 0.000000 4.285669 4.622869 5.694380 6.749419 7.413286 7.374874 8.535754 7.238577 8.512088 7.172974 9.038142 9.176245 9.141887 10.001753 6.246476 7.645117 5.625721 8.385655 8.286431 6.595572 4.551503 7.930371 9.471393 6.469264 8.743491 4.907627 2.652585 4.788902 4.702854 4.102739 6.206822 6.462202 6.552377 6.939598 2.161086 3.081831 2.513812 1.100638 1.784696 1.785369 0.000000 0.3026984 0.2586487 0.1571412 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= 416 416 416 416 416 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 41 MxSgA2= 41. 1 -1.40804559e+00 4.19811568e-01 -2.98306124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 8 6 1 1 6 1 1 1 6 1 1 6 1 1 1 0.012226848 -0.018873153 -0.007915178 0.006935176 -0.000863782 0.000331022 -0.003416791 0.003731774 0.002682394 -0.000657684 -0.001202308 0.001117418 -0.004439973 -0.000771312 0.001296805 0.000700608 -0.000102812 -0.000011352 -0.000062381 -0.000014230 -0.000282123 -0.002479787 -0.000487308 0.000166732 -0.000180230 -0.000077301 -0.000084582 -0.000096623 0.000028920 0.000026318 0.000061468 0.000225627 0.000083074 -0.000202733 0.000091595 0.000022591 0.000089853 0.000073533 -0.000072299 0.000012468 0.000052137 -0.000016268 -0.000390241 -0.000462353 0.000406912 -0.000453197 -0.000234678 -0.000090764 0.000688913 0.000009813 0.000019290 -0.000130395 -0.000363290 0.000132424 -0.000045327 0.000018439 0.000002519 0.000125286 -0.000017047 -0.000100017 0.000364301 -0.000135946 0.000390835 0.000311908 -0.000207652 0.000082294 0.000070178 -0.000013233 0.000011098 0.000020596 -0.000075842 0.000007811 0.000024160 -0.000026401 0.000018053 -0.000566285 0.041302653 0.016042359 -0.026146303 -0.013111397 0.007191463 0.017582500 -0.039923583 -0.017352802 -0.012213280 0.003294156 -0.003781835 0.008342676 0.019669617 -0.004581277 -0.007276081 0.023388994 0.024584145 -0.011265133 0.000981453 -0.017979651 0.020079829 0.000138773 -0.007220931 -0.002520753 -0.020189645 0.006182750 0.010937230 0.019183967 -0.035156378 0.014907695 -0.012877206 0.013450187 -0.014660612 0.006980461 0.017489358 -0.016895810 -0.030134384 0.012661215 0.010742609 0.011325294 0.014582288 0.014060762 -0.003931256 -0.015505188 -0.014185445 0.013598914 -0.008830711 0.041302653 0.010881548 (Enter /opt/share/sw/Gaussian/g16/l716.exe) Closed 1 1 1 -1205.44061273547 -1205.44061316166 -0.000000426189 -1205.44061318690 -0.000000025237 -1205.44061318769 -0.000000000793 -1205.44061318814 -0.000000000446 -1205.44061318814 -0.000000000001 -1205.44061319 6 1.195169201584e+03 -6.440944100274e+03 2.229113536820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589572291 LenY= 8589396289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/share/sw/Gaussian/g16/l716.exe) PT22684S 2026-03-31T18:02:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 0.729289 -0.358921 0.076082 -0.137314 0.006482 0.003772 -0.040326 0.058593 -0.038555 0.043314 -0.026883 0.047916 0.048845 0.049411 0.035484 -0.040526 -0.049419 -0.037444 0.050225 -0.034121 0.036185 -0.020584 0.047771 0.048595 0.051559 -0.538299 -0.553839 0.133828 0.011564 0.034510 -0.042837 0.034936 0.041344 0.040685 0.163033 0.035303 0.034323 -0.066467 0.040493 0.041888 0.040104 -0.00000 -10.34014 -10.33950 -10.31590 -10.31359 -10.30974 -10.30932 -10.30905 -10.30766 -10.30697 -10.30627 -10.30603 -10.30543 -10.30533 -10.30499 -10.28288 -10.28098 -6.72834 -4.88194 -4.88037 -4.87444 -1.13625 -1.09575 -1.01478 -0.95491 -0.95302 -0.86788 -0.84856 -0.84477 -0.84151 -0.83882 -0.83265 -0.75872 -0.72157 -0.70350 -0.70114 -0.69643 -0.68923 -0.67329 -0.63763 -0.61869 -0.60346 -0.58841 -0.57112 -0.55746 -0.55403 -0.55121 -0.54404 -0.53681 -0.52292 -0.51854 -0.51221 -0.50871 -0.50759 -0.48707 -0.47643 -0.47111 -0.46524 -0.46059 -0.45430 -0.44840 -0.44497 -0.43630 -0.43313 -0.42640 -0.42205 -0.41302 -0.40533 -0.38025 -0.37587 -0.34700 -0.34137 -0.33687 -0.33386 -0.32208 -0.30564 0.00132 0.04710 0.05006 0.06436 0.10683 0.11534 0.14232 0.15383 0.15895 0.16358 0.17020 0.18380 0.18956 0.19708 0.19953 0.20346 0.21160 0.21602 0.21988 0.22257 0.22416 0.23015 0.23364 0.24179 0.24318 0.24676 0.25713 0.25812 0.26262 0.27594 0.29371 0.29717 0.31673 0.32278 0.33615 0.34475 0.35869 0.36591 0.36858 0.36985 0.37430 0.39448 0.40089 0.40580 0.42484 0.44075 0.44417 0.46350 0.47272 0.47586 0.48519 0.48879 0.49947 0.51141 0.51554 0.52206 0.52470 0.53108 0.53370 0.54232 0.54341 0.55274 0.56514 0.56769 0.57043 0.57280 0.57482 0.57908 0.58777 0.59347 0.60756 0.61879 0.63265 0.64070 0.64263 0.65286 0.65781 0.66447 0.66740 0.68622 0.69581 0.69904 0.70433 0.70870 0.71483 0.71935 0.72599 0.73155 0.73419 0.73726 0.74048 0.74876 0.75016 0.75413 0.75874 0.75926 0.76638 0.76830 0.77327 0.77970 0.78620 0.78690 0.79067 0.79430 0.79947 0.80053 0.80661 0.81021 0.81964 0.82184 0.82589 0.82711 0.84382 0.84433 0.85328 0.86009 0.87281 0.89198 0.90057 0.90212 0.91116 0.92021 0.92526 0.93110 0.93809 0.96180 0.97569 0.99699 1.01330 1.02471 1.04110 1.05115 1.06573 1.07057 1.08224 1.09528 1.11893 1.14367 1.14878 1.16272 1.17419 1.18429 1.18522 1.19193 1.22059 1.23625 1.26367 1.27759 1.29185 1.31943 1.32723 1.33331 1.33422 1.34800 1.34872 1.35966 1.36232 1.36961 1.37916 1.38404 1.39225 1.40233 1.42288 1.44194 1.44692 1.45434 1.46369 1.47605 1.52054 1.53652 1.57931 1.61507 1.61613 1.62665 1.63662 1.64527 1.67236 1.69342 1.73545 1.74617 1.74741 1.75635 1.75894 1.76791 1.78341 1.80511 1.80952 1.81333 1.82012 1.82899 1.83579 1.83781 1.84235 1.84518 1.84955 1.85139 1.85429 1.85881 1.86595 1.86819 1.87379 1.87472 1.88714 1.89990 1.90889 1.90951 1.91534 1.91821 1.92499 1.93310 1.94084 1.94328 1.94594 1.95989 1.98828 1.99859 2.01153 2.02121 2.03110 2.03731 2.04674 2.04997 2.06258 2.06661 2.07173 2.07401 2.07988 2.09016 2.09635 2.12021 2.13317 2.14765 2.18331 2.19917 2.20185 2.21772 2.23606 2.23972 2.24373 2.26320 2.26537 2.27181 2.27675 2.29982 2.31800 2.34305 2.36481 2.36896 2.37938 2.38732 2.38845 2.39294 2.40256 2.40425 2.43147 2.43343 2.45518 2.46819 2.48185 2.48726 2.50123 2.51345 2.53015 2.57657 2.58179 2.58867 2.60676 2.62535 2.63264 2.63884 2.67372 2.69792 2.70942 2.71619 2.72323 2.73142 2.75087 2.75813 2.76771 2.77397 2.78841 2.81668 2.81928 2.82121 2.82315 2.82979 2.83874 2.85911 2.90302 2.95659 2.96079 2.96491 2.97059 2.97476 2.98997 3.00782 3.01359 3.02567 3.03729 3.05144 3.05891 3.07151 3.09134 3.14601 3.16332 3.16761 3.19112 3.19920 3.22792 3.25024 3.27516 3.31918 3.35202 3.41502 3.46452 3.49702 3.71289 3.73778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 0.721160 -0.357322 0.096576 -0.079197 -0.019770 -0.014227 -0.043930 0.042952 -0.041829 0.043519 -0.024961 0.047532 0.047854 0.049090 0.013453 -0.039085 -0.046467 -0.040632 0.048444 -0.035191 0.036310 -0.024096 0.047238 0.046893 0.050031 -0.531197 -0.539975 0.152063 0.032251 0.043220 -0.082803 0.048065 0.047396 0.038823 0.147945 0.032364 0.036507 -0.097102 0.050679 0.048765 0.048653 -0.00000 -1.12050016e+00 1.73166377e-01 -7.72184947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8480 0.4401 -1.9627 3.4867 -118.9865 -114.2848 -129.4613 4.2888 1.9098 0.2818 1.9244 6.6261 -8.5505 4.2888 1.9098 0.2818 233.1469 -126.1288 -93.3861 59.3354 -19.1261 -34.6704 98.8640 -68.9829 -33.7193 12.7011 -4770.0771 -3802.2753 -828.5227 16.3364 -97.6319 147.3964 -239.9746 -145.0712 -176.5638 -1333.4384 -1002.3687 -848.8398 -23.8321 10.9297 115.9666 0 -1205.4406132 6.47E-9 2.539E-6 1.4307281,4.9263437,-6.3570718,3.1886548,1.4198607,0.2094928 C01 [X(C17H20N1O2P1)] -1.1205002 0.1731664 -0.7721849 -0.000006649 0.000001258 0.000005494 0.000006410 -0.000003511 -0.000007049 -0.000004443 0.000006300 0.000001346 0.000001317 -0.000005225 0.000004135 0.000000351 0.000001106 -0.000001361 0.000000028 0.000002915 0.000001388 -0.000001737 0.000000647 0.000001839 -0.000000009 -0.000000123 0.000000772 -0.000002571 -0.000000105 0.000000698 0.000000437 0.000002269 0.000000339 -0.000000612 0.000000585 0.000003587 -0.000000730 -0.000001090 0.000002092 -0.000000891 0.000001333 0.000002469 -0.000001610 0.000000503 0.000002962 0.000003422 -0.000000704 0.000000930 -0.000003123 0.000002278 -0.000001449 0.000000284 -0.000001432 -0.000000195 0.000001491 -0.000001524 -0.000000514 0.000000121 0.000001954 0.000000371 -0.000000609 0.000001025 -0.000002201 0.000000991 0.000000087 -0.000001696 0.000002093 0.000002423 -0.000002599 0.000000447 0.000001771 -0.000001162 0.000001412 0.000000057 -0.000002630 0.000001036 0.000000746 -0.000002251 0.000003902 0.000004306 0.000000396 -0.000000059 -0.000006859 -0.000007072 -0.000002666 -0.000005227 0.000000916 0.000000513 -0.000000100 0.000000516 -0.000000379 -0.000001067 0.000001166 -0.000002153 -0.000002128 0.000000382 -0.000000719 -0.000002112 0.000003409 -0.000001514 -0.000000632 0.000001446 0.000001393 0.000000609 0.000001480 0.000000715 0.000007210 0.000005500 0.000000084 -0.000000254 -0.000004063 0.000001893 -0.000002186 -0.000001989 -0.000000265 -0.000001487 -0.000002169 0.000000874 -0.000002011 -0.000003078 0.000000033 -0.000000356 -0.000001533 0.000001495 -0.000001251 -0.000000620 281.1611609999999 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2513,.1666,1.3957;-.1234,1.0332,.8927;-1.3004,.7157,.5153;-1.7703,-.6937,.3098;-2.3713,-1.066,-.8997;-1.5949,-1.6552,1.3109;-2.7787,-2.3825,-1.1075;-2.5135,-.3214,-1.6868;-2.0201,-2.9663,1.1097;-1.1317,-1.3746,2.2606;-2.6082,-3.3338,-.1012;-3.2336,-2.6655,-2.0594;-1.8879,-3.7063,1.9022;-2.9345,-4.3642,-.2606;-2.2805,1.8149,.2453;-3.6634,1.6028,.3346;-1.8085,3.0972,-.0707;-4.5541,2.6537,.1187;-4.0499,.6139,.5893;-2.6983,4.1423,-.2982;-.731,3.2585,-.1425;-4.0746,3.9232,-.2018;-5.629,2.4779,.2021;-2.3183,5.134,-.5542;-4.7737,4.7442,-.378;1.3932,-1.1433,.4255;2.3905,1.1081,.6441;1.3856,-1.0825,-.9986;.6336,-.3536,-1.3465;2.37,-.7303,-1.3476;1.0783,-2.4594,-1.5386;1.0816,-2.4425,-2.639;1.832,-3.1867,-1.2008;.0887,-2.7991,-1.1982;2.7634,2.3396,1.2412;2.9621,2.1953,2.3202;1.9331,3.0635,1.158;3.996,2.8687,.5441;4.2986,3.8296,.9867;4.8328,2.1606,.642;3.7983,3.0272,-.5269; Gaussian 16 GINC-C-3PO STEFANO 1a_optimization_1 ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1611609999999 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2513,.1666,1.3957;-.1234,1.0332,.8927;-1.3004,.7157,.5153;-1.7703,-.6937,.3098;-2.3713,-1.066,-.8997;-1.5949,-1.6552,1.3109;-2.7787,-2.3825,-1.1075;-2.5135,-.3214,-1.6868;-2.0201,-2.9663,1.1097;-1.1317,-1.3746,2.2606;-2.6082,-3.3338,-.1012;-3.2336,-2.6655,-2.0594;-1.8879,-3.7063,1.9022;-2.9345,-4.3642,-.2606;-2.2805,1.8149,.2453;-3.6634,1.6028,.3346;-1.8085,3.0972,-.0707;-4.5541,2.6537,.1187;-4.0499,.6139,.5893;-2.6983,4.1423,-.2982;-.731,3.2585,-.1425;-4.0746,3.9232,-.2018;-5.629,2.4779,.2021;-2.3183,5.134,-.5542;-4.7737,4.7442,-.378;1.3932,-1.1433,.4255;2.3905,1.1081,.6441;1.3856,-1.0825,-.9986;.6336,-.3536,-1.3465;2.37,-.7303,-1.3476;1.0783,-2.4594,-1.5386;1.0816,-2.4425,-2.639;1.832,-3.1867,-1.2008;.0887,-2.7991,-1.1983;2.7634,2.3396,1.2412;2.9621,2.1953,2.3202;1.9331,3.0635,1.158;3.996,2.8687,.5441;4.2986,3.8296,.9867;4.8328,2.1606,.642;3.7983,3.0272,-.5269; 1a_optimization_1 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 16 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 12.9400000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.7012 1.6362 1.6581 1.2762 1.4999 1.4972 1.4009 1.399 1.3937 1.0928 1.393 1.0932 1.3953 1.0923 1.3954 1.0923 1.0925 1.4018 1.4026 1.3945 1.0919 1.3913 1.0918 1.3944 1.0924 1.3969 1.0925 1.0926 1.4254 1.4185 1.1036 1.1022 1.5105 1.1006 1.1006 1.1002 1.1066 1.1046 1.5117 1.1004 1.1005 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 107.6113 97.5781 97.2528 134.9121 124.2793 118.3235 117.3948 120.1555 120.5634 119.2728 120.3386 119.7788 119.8806 120.3467 119.8906 119.7593 120.0545 119.763 120.1824 120.1232 119.7318 120.1445 119.8541 120.0876 120.0582 121.5482 119.4386 118.9923 120.4132 120.0721 119.5083 120.5515 118.8164 120.6304 120.1364 119.6951 120.1685 120.0712 119.8453 120.0834 119.8312 120.0754 120.0934 123.9055 118.8679 110.2864 108.9767 108.6254 107.3193 110.5332 111.0879 110.0539 110.6922 110.7242 108.3577 108.4642 108.4769 110.1487 109.8543 108.909 107.0882 110.4177 110.4122 110.149 110.7217 110.6545 108.4769 108.3579 108.4079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D87 D88 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 41.162 141.2903 51.7042 -48.6584 78.7692 -172.2884 -5.2337 175.343 -127.421 51.5247 52.0072 -129.0471 -155.0847 23.2359 25.4521 -156.2273 178.3787 -1.1162 -0.5806 179.9245 -179.3147 1.3617 -0.3598 -179.6834 0.9959 -179.1463 -179.5097 0.3481 0.886 -179.3468 -179.7895 -0.0223 -0.468 179.5216 179.6749 -0.3356 -0.4704 179.5401 179.7635 -0.2261 178.0114 -1.065 -0.3165 -179.3929 -178.6482 1.8203 -0.2844 -179.8159 0.6501 -179.324 179.7317 -0.2424 0.5526 -179.3458 -179.9245 0.1771 -0.3809 179.5514 179.5931 -0.4745 -0.2181 179.8496 179.6801 -0.2522 -40.2269 77.3369 -161.505 47.1659 -70.5617 168.3967 -179.1489 -59.3951 60.9443 59.7246 179.4784 -60.1822 -59.2974 60.4564 -179.2042 179.533 -60.4844 59.7418 -59.4007 60.5819 -179.1918 58.8336 178.8162 -60.9576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00289 0.00310 0.00347 0.00556 0.00640 0.00960 0.01481 0.01683 0.01812 0.01829 0.01862 0.01904 0.02050 0.02284 0.02437 0.02501 0.02557 0.02647 0.02671 0.02740 0.02847 0.02916 0.02999 0.03021 0.03049 0.03063 0.04097 0.04279 0.04301 0.04391 0.04414 0.04794 0.04908 0.06303 0.06506 0.06656 0.09944 0.10136 0.10718 0.10817 0.11138 0.11415 0.11594 0.11907 0.12166 0.12173 0.12271 0.12284 0.12309 0.12397 0.12536 0.12634 0.12709 0.13169 0.13597 0.14221 0.16384 0.16437 0.16882 0.18131 0.18797 0.19172 0.19247 0.19367 0.19431 0.19515 0.19870 0.20632 0.21980 0.22497 0.24302 0.25389 0.25854 0.27575 0.29054 0.30192 0.31105 0.31868 0.32281 0.32498 0.32847 0.33204 0.33627 0.34128 0.34508 0.34544 0.34662 0.34695 0.34744 0.34901 0.35107 0.36209 0.36380 0.36398 0.36418 0.36452 0.36487 0.36578 0.36631 0.36657 0.37094 0.37432 0.39416 0.39854 0.43097 0.43286 0.43381 0.43953 0.48806 0.48957 0.49094 0.49201 0.52652 0.52667 0.64478 0.83632 Angle between quadratic step and forces= 70.29 degrees. 1 2 0.00012919 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.21480 3.09195 3.13327 2.41162 2.83437 2.82931 2.64737 2.64382 2.63372 2.06503 2.63238 2.06590 2.63670 2.06422 2.63692 2.06409 2.06449 2.64911 2.65045 2.63515 2.06341 2.62916 2.06316 2.63497 2.06427 2.63979 2.06445 2.06473 2.69369 2.68051 2.08545 2.08284 2.85452 2.07978 2.07980 2.07914 2.09116 2.08747 2.85664 2.07942 2.07968 2.07991 1.87817 1.70306 1.69738 2.35466 2.16908 2.06513 2.04893 2.09711 2.10423 2.08170 2.10031 2.09053 2.09231 2.10045 2.09249 2.09019 2.09535 2.09026 2.09758 2.09655 2.08971 2.09692 2.09185 2.09592 2.09541 2.12142 2.08460 2.07681 2.10161 2.09565 2.08581 2.10402 2.07374 2.10540 2.09678 2.08907 2.09734 2.09564 2.09169 2.09585 2.09145 2.09571 2.09602 2.16256 2.07464 1.92486 1.90200 1.89587 1.87308 1.92917 1.93885 1.92080 1.93194 1.93250 1.89120 1.89306 1.89328 1.92246 1.91732 1.90082 1.86904 1.92715 1.92706 1.92246 1.93246 1.93128 1.89328 1.89120 1.89207 0.71841 2.46598 0.90241 -0.84925 1.37478 -3.00700 -0.09135 3.06031 -2.22392 0.89928 0.90770 -2.25230 -2.70674 0.40554 0.44422 -2.72668 3.11330 -0.01948 -0.01013 3.14027 -3.12963 0.02377 -0.00628 -3.13607 0.01738 -3.12669 -3.13304 0.00608 0.01546 -3.13019 -3.13792 -0.00039 -0.00817 3.13324 3.13592 -0.00586 -0.00821 3.13357 3.13746 -0.00395 3.10688 -0.01859 -0.00552 -3.13100 -3.11800 0.03177 -0.00496 -3.13838 0.01135 -3.12979 3.13691 -0.00423 0.00964 -3.13017 -3.14027 0.00309 -0.00665 3.13376 3.13449 -0.00828 -0.00381 3.13897 3.13601 -0.00440 -0.70209 1.34978 -2.81879 0.82320 -1.23153 2.93908 -3.12674 -1.03664 1.06368 1.04239 3.13249 -1.05038 -1.03493 1.05516 -3.12770 3.13344 -1.05565 1.04269 -1.03674 1.05735 -3.12749 1.02684 3.12093 -1.06391 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00024 0.00022 -0.00010 -0.00010 0.00005 0.00007 -0.00026 -0.00024 0.00013 0.00013 0.00011 0.00011 -0.00023 -0.00023 -0.00021 -0.00021 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -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 0.00001 0.00000 0.00001 0.00000 0.00014 0.00012 0.00013 0.00006 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00024 0.00022 -0.00010 -0.00010 0.00005 0.00007 -0.00026 -0.00024 0.00013 0.00013 0.00011 0.00011 -0.00023 -0.00023 -0.00021 -0.00021 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -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 0.00001 0.00000 0.00001 0.00000 0.00014 0.00012 0.00013 0.00006 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 3.21477 3.09195 3.13327 2.41162 2.83438 2.82930 2.64737 2.64381 2.63372 2.06503 2.63238 2.06590 2.63670 2.06422 2.63692 2.06409 2.06449 2.64912 2.65045 2.63515 2.06340 2.62916 2.06316 2.63497 2.06427 2.63979 2.06445 2.06473 2.69369 2.68053 2.08545 2.08285 2.85451 2.07978 2.07980 2.07913 2.09115 2.08746 2.85663 2.07942 2.07968 2.07990 1.87819 1.70307 1.69736 2.35469 2.16905 2.06515 2.04894 2.09709 2.10423 2.08171 2.10030 2.09053 2.09232 2.10044 2.09248 2.09020 2.09534 2.09027 2.09757 2.09655 2.08971 2.09692 2.09185 2.09592 2.09541 2.12143 2.08459 2.07680 2.10161 2.09566 2.08581 2.10403 2.07373 2.10540 2.09678 2.08908 2.09733 2.09564 2.09169 2.09585 2.09145 2.09571 2.09603 2.16255 2.07460 1.92486 1.90199 1.89589 1.87307 1.92918 1.93885 1.92080 1.93194 1.93250 1.89120 1.89306 1.89328 1.92245 1.91731 1.90081 1.86905 1.92716 1.92706 1.92247 1.93246 1.93129 1.89327 1.89120 1.89207 0.71865 2.46620 0.90231 -0.84935 1.37484 -3.00693 -0.09161 3.06007 -2.22379 0.89940 0.90781 -2.25219 -2.70697 0.40532 0.44401 -2.72689 3.11333 -0.01947 -0.01010 3.14029 -3.12966 0.02373 -0.00631 -3.13610 0.01737 -3.12670 -3.13303 0.00609 0.01547 -3.13019 -3.13791 -0.00038 -0.00818 3.13323 3.13590 -0.00587 -0.00820 3.13358 3.13748 -0.00393 3.10690 -0.01857 -0.00551 -3.13098 -3.11801 0.03176 -0.00497 -3.13839 0.01134 -3.12981 3.13690 -0.00425 0.00964 -3.13018 -3.14028 0.00309 -0.00665 3.13377 3.13449 -0.00828 -0.00380 3.13897 3.13602 -0.00440 -0.70195 1.34991 -2.81867 0.82326 -1.23148 2.93913 -3.12675 -1.03665 1.06367 1.04237 3.13247 -1.05040 -1.03495 1.05515 -3.12772 3.13347 -1.05563 1.04272 -1.03673 1.05736 -3.12748 1.02687 3.12096 -1.06388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000748 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.277853e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.7012 1.6362 1.6581 1.2762 1.4999 1.4972 1.4009 1.399 1.3937 1.0928 1.393 1.0932 1.3953 1.0923 1.3954 1.0923 1.0925 1.4018 1.4026 1.3945 1.0919 1.3913 1.0918 1.3944 1.0924 1.3969 1.0925 1.0926 1.4254 1.4185 1.1036 1.1022 1.5105 1.1006 1.1006 1.1002 1.1066 1.1046 1.5117 1.1004 1.1005 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 107.6113 97.5781 97.2528 134.9121 124.2793 118.3235 117.3948 120.1555 120.5634 119.2728 120.3386 119.7788 119.8806 120.3467 119.8906 119.7593 120.0545 119.763 120.1824 120.1232 119.7318 120.1445 119.8541 120.0876 120.0582 121.5482 119.4386 118.9923 120.4132 120.0721 119.5083 120.5515 118.8164 120.6304 120.1364 119.6951 120.1685 120.0712 119.8453 120.0834 119.8312 120.0754 120.0934 123.9055 118.8679 110.2864 108.9767 108.6254 107.3193 110.5332 111.0879 110.0539 110.6922 110.7242 108.3577 108.4642 108.4769 110.1487 109.8543 108.909 107.0882 110.4177 110.4122 110.149 110.7217 110.6545 108.4769 108.3579 108.4079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41.162 141.2903 51.7042 -48.6584 78.7692 -172.2884 -5.2337 175.343 -127.421 51.5247 52.0072 -129.0471 -155.0847 23.2359 25.4521 -156.2273 178.3787 -1.1162 -0.5806 179.9245 -179.3147 1.3617 -0.3598 -179.6834 0.9959 -179.1463 -179.5097 0.3481 0.886 -179.3468 -179.7895 -0.0223 -0.468 179.5216 179.6749 -0.3356 -0.4704 179.5401 179.7635 -0.2261 178.0114 -1.065 -0.3165 -179.3929 -178.6482 1.8203 -0.2844 -179.8159 0.6501 -179.324 179.7317 -0.2424 0.5526 -179.3458 -179.9245 0.1771 -0.3809 179.5514 179.5931 -0.4745 -0.2181 179.8496 179.6801 -0.2522 -40.2269 77.3369 -161.505 47.1659 -70.5617 168.3967 -179.1489 -59.3951 60.9443 59.7246 179.4784 -60.1822 -59.2974 60.4564 -179.2042 179.533 -60.4844 59.7418 -59.4007 60.5819 -179.1918 58.8336 178.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 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 -0.0313511587 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.701198 0.000000 2.754685 1.276177 0.000000 3.324088 2.456511 1.499883 0.000000 4.462228 3.559809 2.514626 1.400926 0.000000 3.380369 3.093179 2.518140 1.399048 2.415916 0.000000 5.385636 4.766397 3.797065 2.424343 1.393705 2.789073 0.000000 4.890190 3.768459 2.719615 2.162723 1.092766 3.407194 2.157324 0.000000 4.538663 4.431856 3.798567 2.422193 2.787921 1.392993 2.415022 3.880681 0.000000 2.966859 2.947134 2.728392 2.162614 3.408675 1.093228 3.882293 4.312807 2.155770 0.000000 5.421234 5.121856 4.299931 2.800194 2.415996 2.416316 1.395282 3.405584 1.395399 3.405349 0.000000 6.330359 5.662950 4.668946 3.412079 2.155713 3.881378 1.092339 2.480375 3.406826 4.974600 2.161604 0.000000 5.011048 5.157131 4.671548 3.409574 3.880167 2.154683 3.406491 4.972918 1.092271 2.477327 2.161250 4.311438 0.000000 6.386910 6.193922 5.392396 3.892676 3.406468 3.406288 2.160714 4.307619 2.160506 4.306256 1.092482 2.492153 2.491124 0.000000 4.063811 2.383970 1.497206 2.560820 3.101406 3.694177 4.438057 2.889862 4.865707 3.943821 5.170761 5.127795 5.777807 6.234151 0.000000 5.229075 3.628683 2.530437 2.976351 3.211771 3.980751 4.329545 3.018469 4.917129 4.357001 5.066918 4.912709 5.813473 6.040737 1.401848 0.000000 4.483487 2.833312 2.504591 3.810222 4.282085 4.953781 5.660716 3.846553 6.181033 5.088237 6.480678 6.260612 7.084280 7.548306 1.402558 2.416262 0.000000 6.443633 4.780851 3.807856 4.357990 4.431494 5.361482 5.478977 4.034300 6.244087 5.703337 6.299669 5.897648 7.123212 7.212363 2.426705 1.394463 2.787692 0.000000 5.380892 3.960511 2.752404 2.642900 2.803020 3.420051 3.670606 2.901071 4.148365 3.906804 4.259069 4.293774 5.006223 5.171802 2.165979 1.091907 3.409819 2.153306 0.000000 5.854526 4.208865 3.789052 4.961644 5.253028 6.116964 6.575231 4.678312 7.278354 6.279923 7.479227 7.052231 8.191389 8.509805 2.426245 2.789381 1.391290 2.415265 3.881238 0.000000 3.981941 2.528337 2.687436 4.111524 4.686638 5.196399 6.078217 4.286910 6.479053 5.234564 6.854495 6.710524 7.350335 7.935639 2.152978 3.401096 1.091778 3.879415 4.306325 2.162291 0.000000 6.710442 5.016155 4.300949 5.185376 5.317951 6.289351 6.500917 4.760208 7.308012 6.541445 7.404417 6.897089 8.210870 8.365681 2.804216 2.416855 2.415527 1.394365 3.402677 1.396918 3.409499 0.000000 7.355687 5.733732 4.684002 4.996060 4.938171 5.880977 5.784659 4.594618 6.594480 6.269315 6.556894 6.107920 7.424989 7.368032 3.413740 2.155688 3.880028 1.092365 2.473426 3.407264 4.971734 2.160653 0.000000 6.420232 4.871030 4.658386 5.916858 6.209806 7.077754 7.550874 5.575160 8.274824 7.189734 8.484886 7.995994 9.185311 9.522677 3.414244 3.881818 2.154526 3.406380 4.973687 1.092463 2.491238 2.162125 4.311375 0.000000 7.771850 6.083666 5.393516 6.250203 6.308896 7.342313 7.436555 5.699332 8.321544 7.593786 8.367849 7.752644 9.216217 9.292985 3.896820 3.407208 3.405790 2.159862 4.303393 2.162350 4.313427 1.092606 2.490887 2.492374 0.000000 1.636190 2.693608 3.274081 3.197348 3.991678 3.158236 4.614174 4.516581 3.929701 3.129901 4.592103 5.468042 4.417615 5.438226 4.720134 5.754851 5.336562 7.062739 5.722083 6.723192 4.920422 7.480630 7.904056 7.357911 8.563799 0.000000 1.658053 2.527288 3.713980 4.546511 5.457552 4.895281 6.478701 5.614808 6.022618 4.602515 6.728597 7.292490 6.562502 7.689016 4.741044 6.081968 4.700971 7.133957 6.459636 5.999207 3.871312 7.101983 8.147676 6.310012 8.098866 2.472094 0.000000 2.703887 3.214086 3.569333 3.438381 3.758208 3.813762 4.363855 4.031822 4.426379 4.128502 4.671673 4.996824 5.100458 5.475186 4.835591 5.872017 5.341655 7.105502 5.911360 6.668363 4.904825 7.450242 7.957551 7.249894 8.501331 1.425438 2.916736 0.000000 2.858620 2.740429 2.889598 2.938935 3.120301 3.704268 3.977105 3.165566 4.461119 4.143615 4.576255 4.561640 5.305887 5.476834 3.965885 5.011724 4.415792 6.172753 5.159312 5.693228 4.044589 6.462846 7.045221 6.281282 7.494264 2.083399 3.030818 1.103571 0.000000 3.095373 3.787548 4.362660 4.459783 4.774160 4.862374 5.412602 4.912241 5.505565 5.069107 5.754520 5.970916 6.127572 6.521093 5.535569 6.683884 5.808570 7.845027 6.839105 7.108459 5.194101 8.031211 8.756551 7.549741 9.052172 2.066036 2.710545 1.102194 1.776769 0.000000 3.941531 4.421915 4.467417 3.827286 3.774810 3.988971 3.881772 4.182520 4.107408 4.527098 4.052326 4.348121 4.710846 4.622173 5.721314 6.518709 6.431468 7.785524 6.345975 7.706010 6.157639 8.311248 8.508465 8.376434 9.353299 2.385161 4.383290 1.510547 2.160791 2.166715 0.000000 4.807865 5.099603 5.059466 4.459456 4.103945 4.835805 4.153429 4.281378 4.893679 5.481372 4.566165 4.359634 5.571130 5.047669 6.144042 6.908117 6.755573 8.083198 6.789420 7.945218 6.482287 8.546902 8.792853 8.562095 9.541806 3.343158 5.009973 2.152475 2.497050 2.501937 1.100574 0.000000 4.280615 5.100424 5.290203 4.633922 4.717621 4.516370 4.681271 5.227763 4.497346 4.903951 4.576754 5.164248 4.871978 4.999051 6.634809 7.449602 7.349721 8.754136 7.228171 8.663290 7.016411 9.297189 9.472203 9.320801 10.354336 2.648231 4.707591 2.160534 3.079647 2.518946 1.100585 1.784805 0.000000 4.107999 4.370800 4.149707 3.187877 3.023994 3.230898 2.898961 3.626177 3.130802 3.934743 2.960249 3.434727 3.787167 3.531115 5.383912 5.983725 6.295848 7.281759 5.654414 7.533948 6.203323 7.969713 7.905693 8.315210 9.012100 2.660843 4.894816 2.160671 2.509893 3.083260 1.100234 1.785717 1.785868 0.000000 2.651815 3.187708 4.436024 5.533775 6.522731 5.912474 7.650437 6.595407 7.145076 5.477790 7.927412 8.479922 7.656644 8.925367 5.168001 6.532073 4.816319 7.409773 7.058635 5.953970 3.869109 7.165744 8.457606 6.070843 8.075333 3.830549 1.418464 4.315768 4.299443 4.034940 5.796278 6.383862 6.113185 6.285787 0.000000 2.810187 3.592839 4.859623 5.897774 7.031971 6.050697 8.103223 7.236846 7.275333 5.432054 8.213585 9.010855 7.650252 9.190085 5.651104 6.941932 5.411852 7.845409 7.393610 6.533541 4.564477 7.672078 8.852864 6.691779 8.580144 4.146990 2.077968 4.923830 5.036200 4.728902 6.332870 7.045595 6.530010 6.751315 1.106594 0.000000 2.985501 2.901960 4.047290 5.343319 6.309835 5.893684 7.549305 6.270756 7.210326 5.505016 7.945722 8.358698 7.809203 8.993115 4.488516 5.842274 3.938312 6.582737 6.490047 4.973403 2.971040 6.219379 7.644764 5.029202 7.082730 4.304020 2.072824 4.705287 4.431384 4.567402 6.205146 6.742305 6.681232 6.582055 1.104642 1.778529 0.000000 3.944549 4.523207 5.717305 6.781973 7.622843 7.232601 8.729185 7.584616 8.400035 6.873486 9.083104 9.469545 8.927179 10.049553 6.371369 7.766074 5.841380 8.563375 8.355997 6.866237 4.792502 8.173271 9.638981 6.797608 9.015233 4.783733 2.384730 4.980544 5.026203 4.378904 6.421716 6.843623 6.662968 7.101141 1.511668 2.162601 2.161058 0.000000 4.782373 5.232862 6.423999 7.599375 8.486032 8.057379 9.646989 8.413275 9.280450 7.628596 10.010142 10.401916 9.792925 11.000569 6.920574 8.293225 6.241089 8.972608 8.955308 7.120841 5.186422 8.457669 10.049931 6.918027 9.219844 5.786701 3.341352 6.046148 6.031170 5.473657 7.503240 7.926855 7.752287 8.150898 2.154519 2.497123 2.492404 1.100384 0.000000 4.167862 5.088960 6.302368 7.201253 8.042765 7.504829 9.035224 8.096363 8.571286 7.119913 9.279545 9.780374 9.009807 10.184250 7.132761 8.519999 6.744724 9.414410 9.016534 7.844007 5.725107 9.119206 10.475841 7.836395 9.999953 4.774233 2.659391 5.009240 5.282828 4.287317 6.339982 6.784230 6.402696 7.105741 2.161843 2.513417 3.080498 1.100521 1.785937 0.000000 4.285669 4.622869 5.694380 6.749419 7.413286 7.374874 8.535754 7.238577 8.512088 7.172974 9.038142 9.176245 9.141887 10.001753 6.246476 7.645117 5.625721 8.385655 8.286431 6.595572 4.551503 7.930371 9.471393 6.469264 8.743491 4.907627 2.652585 4.788902 4.702854 4.102739 6.206822 6.462202 6.552377 6.939598 2.161086 3.081831 2.513812 1.100638 1.784696 1.785369 0.000000 0.3026984 0.2586487 0.1571412 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1205.44061318816 -1205.44061319 1 1.195169203119e+03 -6.440944104222e+03 2.229113539233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589572291 LenY= 8589396289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 12380 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6373422281. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 79401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.19D+02 3.98D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 8.68D+00 3.61D-01. 123 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-01 7.86D-02. 123 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.94D-03 6.06D-03. 123 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.15D-05 3.79D-04. 123 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.41D-07 3.19D-05. 103 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 8.47D-10 2.13D-06. 35 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 4.13D-12 1.19D-07. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.89D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.07D-15 Solved reduced A of dimension 879 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.608 5.209 333.138 32.399 -10.223 215.921 246.591 6.959 262.868 23.595 -11.671 194.951 (Enter /opt/share/sw/Gaussian/g16/l716.exe) PT5763.900S 2026-03-31T18:09:04.000 -10.34014 -10.33950 -10.31590 -10.31359 -10.30974 -10.30932 -10.30905 -10.30766 -10.30697 -10.30627 -10.30603 -10.30543 -10.30533 -10.30499 -10.28288 -10.28098 -6.72834 -4.88194 -4.88037 -4.87444 -1.13625 -1.09575 -1.01478 -0.95491 -0.95302 -0.86788 -0.84856 -0.84477 -0.84151 -0.83882 -0.83265 -0.75872 -0.72157 -0.70350 -0.70114 -0.69643 -0.68923 -0.67329 -0.63763 -0.61869 -0.60346 -0.58841 -0.57112 -0.55746 -0.55403 -0.55121 -0.54404 -0.53681 -0.52292 -0.51854 -0.51221 -0.50871 -0.50759 -0.48707 -0.47643 -0.47111 -0.46524 -0.46059 -0.45430 -0.44840 -0.44497 -0.43630 -0.43313 -0.42640 -0.42205 -0.41302 -0.40533 -0.38025 -0.37587 -0.34700 -0.34137 -0.33687 -0.33386 -0.32208 -0.30564 0.00132 0.04710 0.05006 0.06436 0.10683 0.11534 0.14232 0.15383 0.15895 0.16358 0.17020 0.18380 0.18956 0.19708 0.19953 0.20346 0.21160 0.21602 0.21988 0.22257 0.22416 0.23015 0.23364 0.24179 0.24318 0.24676 0.25713 0.25812 0.26262 0.27594 0.29371 0.29717 0.31673 0.32278 0.33615 0.34475 0.35869 0.36591 0.36858 0.36985 0.37430 0.39448 0.40089 0.40580 0.42484 0.44075 0.44417 0.46350 0.47272 0.47586 0.48519 0.48879 0.49947 0.51141 0.51554 0.52206 0.52470 0.53108 0.53370 0.54232 0.54341 0.55274 0.56514 0.56769 0.57043 0.57280 0.57482 0.57908 0.58777 0.59347 0.60756 0.61879 0.63265 0.64070 0.64263 0.65286 0.65781 0.66447 0.66740 0.68622 0.69581 0.69904 0.70433 0.70870 0.71483 0.71935 0.72599 0.73155 0.73419 0.73726 0.74048 0.74876 0.75016 0.75413 0.75874 0.75926 0.76638 0.76830 0.77327 0.77970 0.78620 0.78690 0.79067 0.79430 0.79947 0.80053 0.80661 0.81021 0.81964 0.82184 0.82589 0.82711 0.84382 0.84433 0.85328 0.86009 0.87281 0.89198 0.90057 0.90212 0.91116 0.92021 0.92526 0.93110 0.93809 0.96180 0.97569 0.99699 1.01330 1.02471 1.04110 1.05115 1.06573 1.07057 1.08224 1.09528 1.11893 1.14367 1.14878 1.16272 1.17419 1.18429 1.18522 1.19193 1.22059 1.23625 1.26367 1.27759 1.29185 1.31943 1.32723 1.33331 1.33422 1.34800 1.34872 1.35966 1.36232 1.36961 1.37916 1.38404 1.39225 1.40233 1.42288 1.44194 1.44692 1.45434 1.46369 1.47605 1.52054 1.53652 1.57931 1.61507 1.61613 1.62665 1.63662 1.64527 1.67236 1.69342 1.73545 1.74617 1.74741 1.75635 1.75894 1.76791 1.78341 1.80511 1.80952 1.81333 1.82012 1.82899 1.83579 1.83781 1.84235 1.84518 1.84955 1.85139 1.85429 1.85881 1.86595 1.86819 1.87379 1.87472 1.88714 1.89990 1.90889 1.90951 1.91534 1.91821 1.92499 1.93310 1.94084 1.94328 1.94594 1.95989 1.98828 1.99859 2.01153 2.02121 2.03110 2.03731 2.04674 2.04997 2.06258 2.06661 2.07173 2.07401 2.07988 2.09016 2.09635 2.12021 2.13317 2.14765 2.18331 2.19917 2.20185 2.21772 2.23606 2.23972 2.24373 2.26320 2.26537 2.27181 2.27675 2.29982 2.31800 2.34305 2.36481 2.36896 2.37938 2.38732 2.38845 2.39294 2.40256 2.40425 2.43147 2.43343 2.45518 2.46819 2.48185 2.48726 2.50123 2.51345 2.53015 2.57657 2.58179 2.58867 2.60676 2.62535 2.63264 2.63884 2.67372 2.69792 2.70942 2.71619 2.72323 2.73142 2.75087 2.75813 2.76771 2.77397 2.78841 2.81668 2.81928 2.82121 2.82315 2.82979 2.83874 2.85911 2.90302 2.95659 2.96079 2.96491 2.97059 2.97476 2.98997 3.00782 3.01359 3.02567 3.03729 3.05144 3.05891 3.07151 3.09134 3.14601 3.16332 3.16761 3.19112 3.19920 3.22792 3.25024 3.27516 3.31918 3.35202 3.41502 3.46452 3.49702 3.71289 3.73778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 0.721160 -0.357323 0.096577 -0.079197 -0.019770 -0.014227 -0.043930 0.042952 -0.041829 0.043519 -0.024961 0.047532 0.047854 0.049090 0.013453 -0.039085 -0.046467 -0.040632 0.048444 -0.035191 0.036310 -0.024096 0.047238 0.046893 0.050031 -0.531197 -0.539975 0.152063 0.032251 0.043220 -0.082802 0.048065 0.047396 0.038823 0.147945 0.032364 0.036507 -0.097102 0.050679 0.048765 0.048653 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 15 16 17 18 20 22 26 27 28 31 35 38 P N C C C C C C C C C C C C C O O C C C C 0.721160 -0.357323 0.096577 -0.079197 0.023181 0.029292 0.003601 0.006026 0.024129 0.013453 0.009359 -0.010157 0.006605 0.011702 0.025935 -0.531197 -0.539975 0.227533 0.051482 0.216816 0.050996 0.00000 -1.12049985e+00 1.73166296e-01 -7.72184579e-01 3.15607736e+02 5.20870679e+00 3.33137714e+02 3.23985947e+01 -1.02232464e+01 2.15920958e+02 -0.0017 -0.0016 -0.0002 6.7905 7.9639 9.5810 26.0969 28.7015 40.9143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0376 28.6877 40.8381 50.3288 65.6479 70.2965 76.8066 92.7310 100.4543 104.8285 137.1566 179.1618 208.1235 221.8531 234.7900 260.2004 273.8414 283.8625 301.7539 309.1154 322.1267 407.1866 419.1251 425.7264 434.8712 458.5676 483.4265 548.0317 558.9876 630.4711 633.6763 656.0394 701.1753 711.8527 721.8118 728.9761 770.6180 781.7186 787.4232 819.5327 825.9117 829.0741 851.5935 877.7680 884.3865 947.0362 966.3028 972.3944 976.6226 981.5193 1019.1537 1020.0722 1024.7309 1025.6984 1045.3592 1047.8196 1058.8660 1062.5465 1100.9121 1107.6873 1113.0934 1121.1488 1128.9141 1138.0040 1166.3160 1168.6988 1174.4279 1179.5259 1184.4770 1196.7615 1205.6961 1303.3031 1306.4519 1309.8659 1330.6596 1342.5395 1368.3579 1371.9405 1380.1426 1381.0394 1425.5063 1428.7527 1451.3724 1453.4738 1467.6536 1470.3071 1485.4991 1487.2099 1500.1854 1506.9079 1534.0385 1540.8493 1666.9496 1667.1908 1689.9627 1693.2640 1745.0454 3020.0299 3053.5003 3055.5167 3056.9515 3077.2703 3110.7086 3157.2646 3157.3211 3161.0071 3165.6595 3202.2891 3205.4180 3206.4608 3213.3861 3214.0892 3221.3447 3221.4773 3228.1591 3229.5130 3231.5530 3.2071 3.7442 3.5933 2.3542 4.1902 3.6134 4.8796 3.4608 3.8448 3.3707 2.3174 3.9885 3.4693 3.3889 4.4997 2.3549 1.9562 2.1521 2.1189 4.3638 3.3742 4.2686 2.8526 2.8543 6.5085 4.2412 4.5771 5.9472 6.6143 6.3371 6.3750 5.7164 5.2347 5.2086 1.5370 1.4960 3.6610 2.3097 3.9544 1.1168 1.1526 2.5304 5.0326 1.2533 1.2475 3.5281 2.4219 1.4985 2.3557 1.8067 5.1598 4.8358 1.4239 1.4272 1.3453 1.3665 2.0692 1.9360 4.3572 1.4223 1.4731 2.7027 2.1720 3.1044 1.0923 1.0844 1.5864 1.5858 1.1616 1.1079 3.0384 1.1068 1.0972 2.5423 1.4497 1.8342 4.1602 6.4277 1.2302 1.2250 1.3813 1.3864 1.0383 1.0371 1.0869 1.0837 2.4379 2.4846 1.0874 1.0882 2.4777 2.5956 6.4199 6.2333 6.4184 6.2815 12.3588 1.0603 1.0543 1.0373 1.0424 1.1065 1.1081 1.1051 1.1056 1.1047 1.1049 1.0886 1.0872 1.0897 1.0933 1.0908 1.0946 1.0972 1.0965 1.1015 1.1004 0.0013 0.0018 0.0035 0.0035 0.0106 0.0105 0.0170 0.0175 0.0229 0.0218 0.0257 0.0754 0.0885 0.0983 0.1461 0.0939 0.0864 0.1022 0.1137 0.2457 0.2063 0.4170 0.2952 0.3048 0.7252 0.5255 0.6302 1.0524 1.2177 1.4841 1.5082 1.4496 1.5163 1.5551 0.4718 0.4684 1.2809 0.8316 1.4446 0.4419 0.4632 1.0248 2.1504 0.5689 0.5749 1.8643 1.3324 0.8348 1.3238 1.0255 3.1576 2.9647 0.8809 0.8846 0.8662 0.8840 1.3669 1.2878 3.1114 1.0282 1.0753 2.0016 1.6309 2.3687 0.8754 0.8727 1.2892 1.2999 0.9602 0.9349 2.6024 1.1077 1.1033 2.5700 1.5123 1.9478 4.5894 7.1281 1.3806 1.3765 1.6537 1.6675 1.2887 1.2909 1.3794 1.3804 3.1696 3.2378 1.4419 1.4560 3.4354 3.6308 10.5105 10.2080 10.8001 10.6111 22.1739 5.6977 5.7917 5.7061 5.7394 6.1734 6.3174 6.4903 6.4937 6.5035 6.5240 6.5770 6.5816 6.6009 6.6513 6.6393 6.6926 6.7087 6.7322 6.7688 6.7707 0.4182 0.2705 0.1900 2.5346 1.0575 1.0247 0.8246 2.0329 0.8682 0.4256 1.3343 4.3169 3.8603 2.1652 2.2481 0.6236 2.5441 0.5949 9.1969 3.4489 2.5909 23.8062 1.0270 0.7777 53.3488 10.7922 8.0745 8.5586 69.2351 0.3503 0.0536 36.6001 43.8129 38.1096 69.0866 87.2532 112.5472 27.2357 209.3266 4.5147 12.5113 6.6245 168.7932 2.2113 0.5853 67.9601 203.2843 16.4044 91.6457 13.8141 2.2256 0.1733 1.7209 0.3908 0.0603 0.8828 9.3593 7.2098 425.2270 16.4001 16.0084 134.4694 47.2092 197.2767 1.0983 0.1700 22.5836 11.1234 9.8407 0.7873 3.3166 0.9362 0.9165 141.3991 22.4227 84.2221 3.9452 7.1110 1.5554 2.3541 23.9614 62.2725 11.1851 9.5997 2.2729 3.4046 19.0945 21.6522 9.8208 12.5115 3.1018 3.3355 20.3234 1.4505 30.1359 4.9694 612.2894 69.8960 34.8064 22.9726 23.0156 49.1116 42.7060 5.0932 50.6655 24.0322 19.8301 2.1030 0.0358 0.2285 4.3950 4.9352 13.0006 10.9066 10.7247 10.6244 9.1083 -0.00 0.02 -0.05 -0.01 0.03 -0.04 -0.01 0.01 -0.02 -0.00 0.01 0.01 -0.02 -0.02 0.03 0.02 0.02 0.03 -0.01 -0.03 0.06 -0.04 -0.03 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